-------------------------------------------------------------------------------- FILE ASSIGNMENT -------------------------------------------------------------------------------- Input file : 1DKZ-gab-ber.inp Output file : 1DKZ-gab-ber.out_GB000 Sidechain potential file : /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k SCp potential file : /users/adam/unres/PARAM/scp.parm Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm Cumulant coefficient file : /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm Double torsional parameter file : /users/adam/unres/PARAM/torsion_double_631Gdp.parm SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm Bond & inertia constant file : /users/adam/unres/PARAM/bond.parm Bending parameter file : /users/adam/unres/PARAM/thetaml.5parm Rotamer parameter file : /users/adam/unres/PARAM/scgauss.parm Threading database : /users/adam/unres/PARAM/patterns.cart -------------------------------------------------------------------------------- ******************************************************************************** United-residue force field calculation - parallel job. ******************************************************************************** ### LAST MODIFIED 4/25/08 7:29PM by adam ++++ Compile info ++++ Version 2.3 build 3385 compiled Mon Feb 20 13:36:59 2012 compiled by aks255@matrix.chem.cornell.edu OS name: Linux OS release: 2.6.34.8-68.fc13.x86_64 OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011 flags: CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\ -DPGI -DSPLITELE -DISNAN -DAMD64 \\ -DPROCOR -DLANG0 \\ -DCRYST_BOND -DCRYST_THETA -DCRYST_SC INSTALL_DIR = /users/software/mpich-1.2.7p1_int... FC= ifort OPT = -O3 -ip -w CFLAGS = -DSGI -c FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... BIN = ../bin/unres_Tc_procor_oldparm_em64-D-sym... LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/l... ARCH = LINUX PP = /lib/cpp -P object = unres.o arcos.o cartprint.o chainbuild... ++++ End of compile info ++++ Potential is GB , exponents are 6 12 Disulfide bridge parameters: S-S bridge energy: -5.50 d0cm: 3.78 akcm: 15.10 akth: 11.00 akct: 12.00 v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 MPI: node= 0 iseed= -3059743 ran_num 0.781354584299726 RMSDBC = 3.0 RMSDBC1 = 0.5 RMSDBC1MAX = 1.5 DRMS = 0.1 RMSDBCM = 3.0 Time limit (min): 960.0 RESCALE_MODE 1 DISTCHAINMAX 100.000000000000 Library routine used to diagonalize matrices. =========================== Parameters of the MD run =========================== The units are: positions: angstrom, time: 48.9 fs velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 energy: kcal/mol, temperature: K Number of time steps: 10000 Initial time step of numerical integration: 0.00100 natural units 0.04890 fs A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. Short-range force cutoff 2.00 lambda 0.30 Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 Maximum velocity threshold to reduce velocities: 20.00000 Frequency of property output: 10 Frequency of coordinate output: 100 Berendsen bath calculation Temperature: 50.00000 Coupling constant (tau): 1.00000 Momenta will be reset at zero every 1000 steps Velocities will be reset at random every 1000 steps ============================== End of MD run setup ============================= Energy-term weights (unscaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 0.715340 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 1.985990 (torsional) WTORD= 1.570690 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.160360 (multi-body 3-rd order) WCORR4= 0.428870 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlation) WTURN3= 1.687220 (turns, 3rd order) WTURN4= 0.662300 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) 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 Energy-term weights (scaled): WSCC= 1.352790 (SC-SC) WSCP= 1.593040 (SC-p) WELEC= 1.095840 (p-p electr) WVDWPP= 0.113710 (p-p VDW) WBOND= 1.000000 (stretching) WANG= 1.138730 (bending) WSCLOC= 0.162580 (SC local) WTOR= 3.042368 (torsional) WTORD= 1.889640 (double torsional) WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) WEL_LOC= 0.192923 (multi-body 3-rd order) WCORR4= 0.462146 (multi-body 4th order) WCORR5= 0.000000 (multi-body 5th order) WCORR6= 0.000000 (multi-body 6th order) WSCCOR= 0.000000 (back-scloc correlatkion) WTURN3= 2.029833 (turns, 3rd order) WTURN4= 0.713688 (turns, 4th order) WTURN6= 0.000000 (turns, 6th order) Reference temperature for weights calculation: 300.000000000000 Parameters of the SS-bond potential: D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH 11.0000000000000 AKCT 12.0000000000000 V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS 13.7000000000000 EBR -5.50000000000000 PDB data will be read from file 1DKZ.pdb 2 6 VAL 65.777 121.306 46.779 3 5 LEU 65.714 123.947 44.045 4 5 LEU 65.434 121.192 41.436 5 5 LEU 64.778 117.442 41.198 6 16 ASP 66.110 114.854 38.743 7 6 VAL 62.982 113.037 37.571 8 11 THR 61.870 110.458 35.021 9 20 PRO 59.695 112.289 32.485 10 5 LEU 57.857 109.143 31.317 11 12 SER 57.121 105.673 32.685 12 5 LEU 59.700 102.881 32.202 13 10 GLY 58.770 99.204 31.989 14 4 ILE 58.655 96.082 29.850 15 15 GLU 56.418 94.330 27.399 16 11 THR 54.304 91.528 28.856 17 2 MET 52.016 88.922 27.234 18 10 GLY 49.294 90.540 25.151 19 10 GLY 51.631 93.257 23.870 20 6 VAL 50.920 95.521 26.827 21 2 MET 53.421 97.781 28.572 22 11 THR 53.949 96.882 32.198 23 11 THR 55.474 99.726 34.197 24 5 LEU 58.410 99.117 36.528 25 4 ILE 59.214 102.797 37.264 26 9 ALA 56.392 105.341 37.161 27 19 LYS 56.382 108.743 35.505 28 14 ASN 57.822 111.611 37.547 29 11 THR 59.804 109.382 39.849 30 11 THR 62.903 111.025 41.279 31 4 ILE 66.204 109.242 40.680 32 20 PRO 68.231 107.368 41.802 33 11 THR 65.576 104.663 42.126 34 19 LYS 65.455 100.853 41.987 35 17 HIS 62.275 98.815 41.474 36 12 SER 61.700 95.126 40.751 37 13 GLN 58.911 92.695 39.878 38 6 VAL 58.829 88.952 39.192 39 3 PHE 57.427 87.661 35.908 40 12 SER 57.120 84.186 34.419 41 11 THR 56.934 82.270 31.154 42 9 ALA 53.898 82.384 28.872 43 15 GLU 54.390 78.840 27.508 44 16 ASP 55.146 75.362 28.902 45 14 ASN 58.804 74.371 28.643 46 13 GLN 59.739 77.922 27.550 47 12 SER 63.534 78.166 27.595 48 9 ALA 63.951 81.936 27.358 49 6 VAL 62.139 85.228 27.922 50 12 SER 62.654 88.418 25.924 51 4 ILE 62.916 91.644 27.933 52 17 HIS 61.747 94.530 25.775 53 6 VAL 62.427 97.786 27.640 54 5 LEU 59.887 100.550 27.051 55 13 GLN 59.557 104.267 27.811 56 10 GLY 56.140 105.914 27.545 57 15 GLU 52.596 106.292 28.892 58 18 ARG 50.698 104.104 26.420 59 19 LYS 49.063 100.785 27.334 60 18 ARG 50.090 99.192 24.051 61 9 ALA 53.798 98.353 24.178 62 9 ALA 54.100 99.174 20.457 63 16 ASP 52.947 102.766 21.053 64 14 ASN 55.817 103.387 23.444 65 19 LYS 59.449 104.221 22.875 66 12 SER 61.564 101.096 22.638 67 5 LEU 64.786 101.487 24.592 68 10 GLY 66.133 98.093 23.540 69 13 GLN 65.789 94.372 24.270 70 3 PHE 67.742 91.309 25.329 71 14 ASN 67.024 87.667 26.165 72 5 LEU 67.527 85.580 29.277 73 16 ASP 67.912 81.892 28.309 74 10 GLY 68.633 78.640 30.149 75 4 ILE 65.219 78.468 31.805 76 14 ASN 64.709 74.811 32.799 77 20 PRO 61.604 72.848 31.693 78 9 ALA 58.559 73.831 33.736 79 20 PRO 54.845 74.429 33.375 80 18 ARG 53.988 77.909 32.098 81 10 GLY 53.780 80.487 34.886 82 2 MET 56.066 78.613 37.248 83 20 PRO 59.512 80.084 36.498 84 13 GLN 60.474 83.192 38.501 85 4 ILE 62.178 85.798 36.347 86 15 GLU 62.950 88.805 38.495 87 6 VAL 63.241 91.976 36.432 88 11 THR 64.896 94.989 38.053 89 3 PHE 65.006 98.580 36.758 90 16 ASP 67.772 100.582 38.456 91 4 ILE 68.428 104.246 37.623 92 16 ASP 71.556 105.659 39.253 93 9 ALA 72.628 109.212 40.167 94 16 ASP 74.133 109.680 36.691 95 10 GLY 70.736 108.878 35.175 96 4 ILE 71.871 105.583 33.607 97 5 LEU 69.172 102.861 33.535 98 17 HIS 70.333 99.323 34.342 99 6 VAL 67.745 96.618 33.521 100 12 SER 68.356 93.045 34.688 101 9 ALA 66.487 89.727 34.408 102 19 LYS 67.337 86.883 36.759 103 16 ASP 66.054 83.311 36.798 104 19 LYS 65.653 82.464 40.475 105 14 ASN 65.977 78.690 39.896 106 12 SER 69.249 78.787 37.964 107 10 GLY 70.564 82.109 39.174 108 19 LYS 71.393 83.115 35.600 109 15 GLU 71.109 86.841 34.794 110 13 GLN 71.256 89.058 31.719 111 19 LYS 71.447 92.839 31.669 112 4 ILE 71.045 95.833 29.391 113 11 THR 72.361 99.286 30.198 114 4 ILE 70.720 102.391 28.738 115 19 LYS 72.532 105.760 28.658 116 9 ALA 70.761 108.731 30.281 117 12 SER 70.497 110.477 26.914 118 12 SER 68.553 107.603 25.349 119 10 GLY 64.788 107.549 25.064 120 5 LEU 62.566 110.423 23.972 121 14 ASN 63.621 114.078 23.854 122 15 GLU 61.793 116.973 25.556 123 16 ASP 59.259 117.673 22.803 124 15 GLU 58.630 113.955 22.228 125 4 ILE 57.935 113.625 25.954 126 13 GLN 55.308 116.351 25.615 127 19 LYS 53.827 114.630 22.560 128 2 MET 53.714 111.291 24.450 129 6 VAL 51.800 112.797 27.354 130 18 ARG 49.461 114.490 24.850 131 16 ASP 48.734 111.295 22.905 132 9 ALA 48.278 109.211 26.051 133 15 GLU 45.572 111.640 27.172 134 9 ALA 44.081 111.795 23.698 135 14 ASN 43.873 107.979 23.647 136 9 ALA 42.887 107.271 27.245 137 15 GLU 39.694 105.475 26.192 138 9 ALA 41.244 103.458 23.359 139 16 ASP 43.950 102.377 25.807 140 18 ARG 41.353 101.334 28.371 141 19 LYS 39.644 99.243 25.686 142 3 PHE 42.994 97.686 24.727 143 15 GLU 43.764 96.913 28.369 144 15 GLU 40.447 95.152 28.966 145 5 LEU 40.838 93.240 25.677 146 6 VAL 44.201 91.869 26.829 147 13 GLN 42.724 91.090 30.268 148 11 THR 40.005 89.087 28.506 149 18 ARG 42.401 87.372 26.095 150 14 ASN 44.775 86.424 28.914 151 13 GLN 41.905 85.082 31.067 152 10 GLY 40.704 83.019 28.108 153 16 ASP 44.237 81.707 27.505 154 17 HIS 44.452 80.585 31.142 155 5 LEU 41.059 78.912 30.816 156 5 LEU 42.080 77.173 27.616 157 17 HIS 45.452 76.042 29.023 158 12 SER 44.036 74.972 32.406 159 11 THR 41.048 73.125 31.003 160 18 ARG 43.289 71.112 28.653 161 19 LYS 45.520 70.075 31.578 162 13 GLN 42.488 69.097 33.616 163 6 VAL 40.986 67.001 30.787 164 15 GLU 44.183 64.955 30.578 165 15 GLU 44.394 64.590 34.348 166 9 ALA 40.770 63.442 34.431 167 10 GLY 41.146 60.838 31.692 168 16 ASP 38.403 58.200 31.920 169 19 LYS 36.905 60.009 34.894 170 5 LEU 35.426 62.458 32.399 171 20 PRO 32.190 61.187 30.732 172 9 ALA 32.213 61.062 26.913 173 16 ASP 29.305 63.515 26.447 174 16 ASP 31.118 66.030 28.656 175 19 LYS 34.505 65.648 26.989 176 11 THR 32.932 66.140 23.572 177 9 ALA 31.232 69.391 24.570 178 4 ILE 34.303 70.613 26.441 179 15 GLU 36.725 69.943 23.613 180 12 SER 34.537 71.605 20.998 181 9 ALA 34.327 74.647 23.281 182 5 LEU 38.103 74.595 23.724 183 11 THR 38.675 74.584 19.976 184 9 ALA 36.192 77.441 19.593 185 5 LEU 37.893 79.348 22.420 186 15 GLU 41.346 78.912 20.898 187 11 THR 40.060 80.306 17.599 188 9 ALA 38.534 83.299 19.382 189 5 LEU 41.794 84.044 21.196 190 19 LYS 43.416 84.512 17.763 191 10 GLY 41.125 87.459 17.008 192 15 GLU 40.423 90.920 18.439 193 16 ASP 36.739 90.503 19.277 194 19 LYS 36.356 90.691 23.064 195 9 ALA 32.712 89.676 23.045 196 9 ALA 33.563 86.624 20.939 197 4 ILE 36.319 85.561 23.364 198 15 GLU 33.956 86.070 26.298 199 9 ALA 31.272 84.068 24.461 200 19 LYS 33.560 81.083 24.092 201 2 MET 34.753 81.310 27.708 202 13 GLN 31.082 81.343 28.705 203 15 GLU 30.277 78.257 26.621 204 5 LEU 33.256 76.495 28.207 205 9 ALA 32.009 77.494 31.675 206 13 GLN 28.566 76.123 30.803 207 6 VAL 29.748 72.687 29.658 208 12 SER 32.700 72.060 32.019 209 13 GLN 30.744 71.543 35.272 210 19 LYS 31.518 67.819 35.552 211 5 LEU 35.191 68.393 34.674 212 2 MET 35.424 71.106 37.323 213 15 GLU 33.930 68.743 39.917 214 4 ILE 36.492 66.054 39.066 215 9 ALA 39.458 68.439 38.828 216 13 GLN 38.436 69.996 42.145 218 14 ASN 51.409 86.848 38.000 219 18 ARG 52.535 88.441 34.691 220 5 LEU 53.957 86.385 31.774 221 5 LEU 56.663 87.085 29.164 222 5 LEU 56.996 85.756 25.610 223 11 THR 60.168 84.413 23.938 224 10 GLY 61.287 86.364 20.727 Nres: 224 1 21 D 66.057 124.061 49.388 66.057 124.061 49.388 2 6 VAL 65.777 121.306 46.779 66.053 121.635 47.396 3 5 LEU 65.714 123.947 44.045 66.613 125.697 43.189 4 5 LEU 65.434 121.192 41.436 65.925 121.288 40.864 5 5 LEU 64.778 117.442 41.198 63.279 116.967 42.649 6 16 ASP 66.110 114.854 38.743 68.068 114.870 39.056 7 6 VAL 62.982 113.037 37.571 61.936 114.015 37.881 8 11 THR 61.870 110.458 35.021 61.699 109.129 35.619 9 20 PRO 59.695 112.289 32.485 60.900 112.223 31.770 10 5 LEU 57.857 109.143 31.317 57.615 109.638 29.269 11 12 SER 57.121 105.673 32.685 55.891 105.493 32.963 12 5 LEU 59.700 102.881 32.202 61.523 103.917 32.343 13 10 GLY 58.770 99.204 31.989 58.770 99.204 31.989 14 4 ILE 58.655 96.082 29.850 59.286 94.641 30.947 15 15 GLU 56.418 94.330 27.399 55.999 93.755 24.737 16 11 THR 54.304 91.528 28.856 53.891 91.977 30.171 17 2 MET 52.016 88.922 27.234 50.806 86.755 27.746 18 10 GLY 49.294 90.540 25.151 49.294 90.540 25.151 19 10 GLY 51.631 93.257 23.870 51.631 93.257 23.870 20 6 VAL 50.920 95.521 26.827 50.112 95.238 28.019 21 2 MET 53.421 97.781 28.572 54.726 100.073 29.017 22 11 THR 53.949 96.882 32.198 53.800 95.571 32.802 23 11 THR 55.474 99.726 34.197 54.933 101.061 34.384 24 5 LEU 58.410 99.117 36.528 59.239 97.450 36.116 25 4 ILE 59.214 102.797 37.264 61.091 103.101 37.572 26 9 ALA 56.392 105.341 37.161 55.885 105.418 37.716 27 19 LYS 56.382 108.743 35.505 54.527 110.832 34.270 28 14 ASN 57.822 111.611 37.547 56.578 112.951 36.852 29 11 THR 59.804 109.382 39.849 59.763 107.927 39.994 30 11 THR 62.903 111.025 41.279 62.590 111.693 42.518 31 4 ILE 66.204 109.242 40.680 66.649 109.365 38.804 32 20 PRO 68.231 107.368 41.802 69.169 107.847 42.715 33 11 THR 65.576 104.663 42.126 64.287 104.906 41.488 34 19 LYS 65.455 100.853 41.987 67.495 98.524 42.930 35 17 HIS 62.275 98.815 41.474 60.813 101.121 41.814 36 12 SER 61.700 95.126 40.751 62.770 94.752 41.285 37 13 GLN 58.911 92.695 39.878 56.457 93.338 38.743 38 6 VAL 58.829 88.952 39.192 59.120 87.876 40.142 39 3 PHE 57.427 87.661 35.908 57.515 90.471 35.060 40 12 SER 57.120 84.186 34.419 56.543 83.173 34.923 41 11 THR 56.934 82.270 31.154 57.709 81.066 31.294 42 9 ALA 53.898 82.384 28.872 53.824 82.882 28.296 43 15 GLU 54.390 78.840 27.508 54.619 78.827 26.773 44 16 ASP 55.146 75.362 28.902 53.436 74.422 29.327 45 14 ASN 58.804 74.371 28.643 59.751 72.873 27.701 46 13 GLN 59.739 77.922 27.550 58.769 80.572 27.430 47 12 SER 63.534 78.166 27.595 64.122 77.801 26.535 48 9 ALA 63.951 81.936 27.358 64.425 82.079 26.767 49 6 VAL 62.139 85.228 27.922 61.914 85.331 29.383 50 12 SER 62.654 88.418 25.924 62.416 88.124 24.723 51 4 ILE 62.916 91.644 27.933 63.441 91.488 29.514 52 17 HIS 61.747 94.530 25.775 60.574 95.704 23.582 53 6 VAL 62.427 97.786 27.640 63.637 98.138 28.375 54 5 LEU 59.887 100.550 27.051 58.321 99.258 26.267 55 13 GLN 59.557 104.267 27.811 61.156 106.582 27.722 56 10 GLY 56.140 105.914 27.545 56.140 105.914 27.545 57 15 GLU 52.596 106.292 28.892 53.005 107.662 30.483 58 18 ARG 50.698 104.104 26.420 49.534 105.306 23.894 59 19 LYS 49.063 100.785 27.334 47.951 101.870 29.093 60 18 ARG 50.090 99.192 24.051 47.954 98.603 21.181 61 9 ALA 53.798 98.353 24.178 54.085 97.649 24.254 62 9 ALA 54.100 99.174 20.457 53.700 98.829 19.903 63 16 ASP 52.947 102.766 21.053 51.019 102.606 20.637 64 14 ASN 55.817 103.387 23.444 54.869 102.913 25.115 65 19 LYS 59.449 104.221 22.875 61.737 105.425 22.107 66 12 SER 61.564 101.096 22.638 61.890 100.127 21.913 67 5 LEU 64.786 101.487 24.592 64.454 102.774 26.208 68 10 GLY 66.133 98.093 23.540 66.133 98.093 23.540 69 13 GLN 65.789 94.372 24.270 64.258 93.099 22.243 70 3 PHE 67.742 91.309 25.329 67.932 91.922 28.248 71 14 ASN 67.024 87.667 26.165 66.593 87.094 24.316 72 5 LEU 67.527 85.580 29.277 67.379 85.394 31.338 73 16 ASP 67.912 81.892 28.309 69.559 81.459 27.216 74 10 GLY 68.633 78.640 30.149 68.633 78.640 30.149 75 4 ILE 65.219 78.468 31.805 63.953 79.900 31.677 76 14 ASN 64.709 74.811 32.799 66.218 74.406 34.009 77 20 PRO 61.604 72.848 31.693 62.626 71.882 31.575 78 9 ALA 58.559 73.831 33.736 58.803 74.370 34.218 79 20 PRO 54.845 74.429 33.375 54.826 73.637 34.527 80 18 ARG 53.988 77.909 32.098 50.799 79.496 31.081 81 10 GLY 53.780 80.487 34.886 53.780 80.487 34.886 82 2 MET 56.066 78.613 37.248 55.232 76.893 38.102 83 20 PRO 59.512 80.084 36.498 59.226 79.583 35.226 84 13 GLN 60.474 83.192 38.501 60.163 82.402 41.120 85 4 ILE 62.178 85.798 36.347 62.326 85.299 34.786 86 15 GLU 62.950 88.805 38.495 64.163 89.549 40.863 87 6 VAL 63.241 91.976 36.432 62.542 92.192 35.178 88 11 THR 64.896 94.989 38.053 65.797 94.789 39.181 89 3 PHE 65.006 98.580 36.758 63.142 98.611 34.397 90 16 ASP 67.772 100.582 38.456 69.433 100.436 39.526 91 4 ILE 68.428 104.246 37.623 67.016 105.176 36.706 92 16 ASP 71.556 105.659 39.253 73.038 105.354 37.970 93 9 ALA 72.628 109.212 40.167 73.163 109.377 40.681 94 16 ASP 74.133 109.680 36.691 76.021 109.136 36.893 95 10 GLY 70.736 108.878 35.175 70.736 108.878 35.175 96 4 ILE 71.871 105.583 33.607 73.740 105.286 33.397 97 5 LEU 69.172 102.861 33.535 67.183 102.298 33.007 98 17 HIS 70.333 99.323 34.342 72.644 100.389 35.311 99 6 VAL 67.745 96.618 33.521 66.587 96.761 32.625 100 12 SER 68.356 93.045 34.688 68.741 92.980 35.899 101 9 ALA 66.487 89.727 34.408 66.222 89.546 33.716 102 19 LYS 67.337 86.883 36.759 68.924 87.171 39.356 103 16 ASP 66.054 83.311 36.798 65.906 81.478 36.038 104 19 LYS 65.653 82.464 40.475 63.880 84.522 42.153 105 14 ASN 65.977 78.690 39.896 65.801 76.975 38.877 106 12 SER 69.249 78.787 37.964 69.028 79.050 36.752 107 10 GLY 70.564 82.109 39.174 70.564 82.109 39.174 108 19 LYS 71.393 83.115 35.600 71.808 80.789 33.453 109 15 GLU 71.109 86.841 34.794 71.672 89.072 36.389 110 13 GLN 71.256 89.058 31.719 72.088 87.961 30.025 111 19 LYS 71.447 92.839 31.669 73.061 93.759 34.054 112 4 ILE 71.045 95.833 29.391 69.750 96.294 28.050 113 11 THR 72.361 99.286 30.198 73.579 99.440 30.941 114 4 ILE 70.720 102.391 28.738 68.922 101.947 28.329 115 19 LYS 72.532 105.760 28.658 74.070 106.225 26.204 116 9 ALA 70.761 108.731 30.281 71.076 109.173 30.809 117 12 SER 70.497 110.477 26.914 71.612 110.481 26.313 118 12 SER 68.553 107.603 25.349 69.236 106.545 25.415 119 10 GLY 64.788 107.549 25.064 64.788 107.549 25.064 120 5 LEU 62.566 110.423 23.972 60.643 109.670 23.514 121 14 ASN 63.621 114.078 23.854 63.374 114.781 21.994 122 15 GLU 61.793 116.973 25.556 62.102 117.642 25.726 123 16 ASP 59.259 117.673 22.803 59.809 119.186 21.657 124 15 GLU 58.630 113.955 22.228 60.726 112.807 20.820 125 4 ILE 57.935 113.625 25.954 59.277 113.796 27.318 126 13 GLN 55.308 116.351 25.615 55.453 117.069 25.423 127 19 LYS 53.827 114.630 22.560 53.816 113.083 19.955 128 2 MET 53.714 111.291 24.450 54.433 109.294 24.988 129 6 VAL 51.800 112.797 27.354 52.181 113.594 28.517 130 18 ARG 49.461 114.490 24.850 51.528 117.107 22.987 131 16 ASP 48.734 111.295 22.905 49.781 111.223 21.232 132 9 ALA 48.278 109.211 26.051 48.769 109.158 26.632 133 15 GLU 45.572 111.640 27.172 45.706 112.349 27.396 134 9 ALA 44.081 111.795 23.698 44.466 112.001 23.075 135 14 ASN 43.873 107.979 23.647 44.951 107.879 21.995 136 9 ALA 42.887 107.271 27.245 42.704 107.779 27.776 137 15 GLU 39.694 105.475 26.192 39.079 105.805 25.876 138 9 ALA 41.244 103.458 23.359 41.601 103.760 22.756 139 16 ASP 43.950 102.377 25.807 45.640 103.382 25.649 140 18 ARG 41.353 101.334 28.371 38.911 102.338 31.201 141 19 LYS 39.644 99.243 25.686 37.145 100.073 24.795 142 3 PHE 42.994 97.686 24.727 45.843 97.048 24.142 143 15 GLU 43.764 96.913 28.369 43.839 97.415 28.938 144 15 GLU 40.447 95.152 28.966 37.958 96.403 28.470 145 5 LEU 40.838 93.240 25.677 40.993 93.087 23.594 146 6 VAL 44.201 91.869 26.829 45.557 92.410 26.746 147 13 GLN 42.724 91.090 30.268 42.056 91.516 32.619 148 11 THR 40.005 89.087 28.506 38.781 89.514 27.843 149 18 ARG 42.401 87.372 26.095 42.822 87.725 25.571 150 14 ASN 44.775 86.424 28.914 46.306 87.714 28.910 151 13 GLN 41.905 85.082 31.067 40.444 87.065 32.434 152 10 GLY 40.704 83.019 28.108 40.704 83.019 28.108 153 16 ASP 44.237 81.707 27.505 46.209 81.774 27.283 154 17 HIS 44.452 80.585 31.142 44.014 80.424 33.805 155 5 LEU 41.059 78.912 30.816 39.032 79.425 31.074 156 5 LEU 42.080 77.173 27.616 42.708 77.203 25.609 157 17 HIS 45.452 76.042 29.023 48.109 76.101 29.717 158 12 SER 44.036 74.972 32.406 43.902 75.832 33.320 159 11 THR 41.048 73.125 31.003 39.767 73.583 30.471 160 18 ARG 43.289 71.112 28.653 43.897 72.836 25.002 161 19 LYS 45.520 70.075 31.578 45.899 70.546 32.045 162 13 GLN 42.488 69.097 33.616 41.540 71.380 34.881 163 6 VAL 40.986 67.001 30.787 40.437 67.307 29.463 164 15 GLU 44.183 64.955 30.578 44.874 65.243 30.426 165 15 GLU 44.394 64.590 34.348 44.533 65.154 34.838 166 9 ALA 40.770 63.442 34.431 40.165 63.868 34.254 167 10 GLY 41.146 60.838 31.692 41.146 60.838 31.692 168 16 ASP 38.403 58.200 31.920 39.252 56.514 31.334 169 19 LYS 36.905 60.009 34.894 38.832 60.514 37.419 170 5 LEU 35.426 62.458 32.399 35.620 64.353 31.515 171 20 PRO 32.190 61.187 30.732 31.692 61.802 31.888 172 9 ALA 32.213 61.062 26.913 32.045 60.460 26.486 173 16 ASP 29.305 63.515 26.447 27.596 62.512 26.693 174 16 ASP 31.118 66.030 28.656 30.407 65.814 30.479 175 19 LYS 34.505 65.648 26.989 37.024 64.268 26.244 176 11 THR 32.932 66.140 23.572 32.115 65.285 22.738 177 9 ALA 31.232 69.391 24.570 30.685 69.448 25.095 178 4 ILE 34.303 70.613 26.441 34.824 69.988 28.176 179 15 GLU 36.725 69.943 23.613 38.233 67.626 23.777 180 12 SER 34.537 71.605 20.998 33.506 70.987 20.593 181 9 ALA 34.327 74.647 23.281 33.986 74.645 23.955 182 5 LEU 38.103 74.595 23.724 38.873 73.451 25.325 183 11 THR 38.675 74.584 19.976 38.573 73.600 18.927 184 9 ALA 36.192 77.441 19.593 35.455 77.410 19.784 185 5 LEU 37.893 79.348 22.420 38.343 79.677 24.424 186 15 GLU 41.346 78.912 20.898 43.404 77.141 20.502 187 11 THR 40.060 80.306 17.599 39.204 79.767 16.558 188 9 ALA 38.534 83.299 19.382 38.011 83.255 19.930 189 5 LEU 41.794 84.044 21.196 42.093 82.986 22.986 190 19 LYS 43.416 84.512 17.763 44.298 81.849 16.768 191 10 GLY 41.125 87.459 17.008 41.125 87.459 17.008 192 15 GLU 40.423 90.920 18.439 42.452 91.782 17.945 193 16 ASP 36.739 90.503 19.277 34.856 90.187 18.722 194 19 LYS 36.356 90.691 23.064 36.139 92.434 25.694 195 9 ALA 32.712 89.676 23.045 32.141 90.042 22.694 196 9 ALA 33.563 86.624 20.939 33.865 86.636 20.241 197 4 ILE 36.319 85.561 23.364 38.046 86.414 23.467 198 15 GLU 33.956 86.070 26.298 33.684 88.713 27.193 199 9 ALA 31.272 84.068 24.461 31.023 84.207 23.761 200 19 LYS 33.560 81.083 24.092 33.267 80.990 21.556 201 2 MET 34.753 81.310 27.708 36.431 83.004 28.538 202 13 GLN 31.082 81.343 28.705 28.732 82.792 28.473 203 15 GLU 30.277 78.257 26.621 30.384 77.067 24.112 204 5 LEU 33.256 76.495 28.207 35.314 76.176 28.344 205 9 ALA 32.009 77.494 31.675 31.947 78.207 31.950 206 13 GLN 28.566 76.123 30.803 27.067 78.076 29.470 207 6 VAL 29.748 72.687 29.658 29.938 72.719 28.218 208 12 SER 32.700 72.060 32.019 33.685 72.753 31.579 209 13 GLN 30.744 71.543 35.272 28.226 72.174 36.321 210 19 LYS 31.518 67.819 35.552 31.308 65.296 36.097 211 5 LEU 35.191 68.393 34.674 36.719 68.907 33.447 212 2 MET 35.424 71.106 37.323 35.761 72.738 36.324 213 15 GLU 33.930 68.743 39.917 32.394 66.602 40.072 214 4 ILE 36.492 66.054 39.066 36.294 64.856 37.605 215 9 ALA 39.458 68.439 38.828 39.523 69.005 38.325 216 13 GLN 38.436 69.996 42.145 36.974 70.339 43.991 217 21 D 41.168 74.987 42.767 41.168 74.987 42.767 218 14 ASN 51.409 86.848 38.000 50.769 85.400 39.238 219 18 ARG 52.535 88.441 34.691 50.462 91.046 33.548 220 5 LEU 53.957 86.385 31.774 52.603 84.836 31.943 221 5 LEU 56.663 87.085 29.164 58.088 88.246 30.227 222 5 LEU 56.996 85.756 25.610 55.366 86.449 24.493 223 11 THR 60.168 84.413 23.938 60.293 82.934 24.009 224 10 GLY 61.287 86.364 20.727 61.287 86.364 20.727 VAL 2 0.43262 -0.85156 -0.29610 LEU 3 -0.84087 0.35436 0.40911 LEU 4 -0.82892 0.10050 0.55027 LEU 5 -0.98701 -0.12963 0.09494 ASP 6 -0.89213 -0.39864 0.21259 VAL 7 -0.87582 -0.09743 0.47270 THR 8 -0.85155 -0.16458 0.49777 PRO 9 -0.03297 -0.26647 0.96328 LEU 10 -0.95364 -0.20447 0.22083 SER 11 -0.95896 -0.10424 0.26369 LEU 12 -0.95611 -0.27143 0.11034 GLY 13 0.00000 0.00000 0.00000 ILE 14 -0.74834 0.03584 0.66234 GLU 15 -0.88719 0.40697 0.21741 THR 16 -0.86753 -0.08003 0.49090 MET 17 -0.81605 0.39167 0.42504 GLY 18 0.00000 0.00000 0.00000 GLY 19 0.00000 0.00000 0.00000 VAL 20 -0.80200 0.29000 0.52219 MET 21 -0.80187 0.55870 0.21177 THR 22 -0.99068 0.06145 0.12157 THR 23 -0.97649 0.14382 0.16058 LEU 24 -0.85636 -0.29654 0.42275 ILE 25 -0.98972 -0.13705 0.04083 ALA 26 -0.88343 0.17814 0.43337 LYS 27 -0.68612 0.50759 0.52114 ASN 28 -0.76866 -0.59278 0.24036 THR 29 -0.96327 0.12939 0.23531 THR 30 -0.84605 -0.11382 0.52081 ILE 31 -0.97242 0.03885 -0.22996 PRO 32 -0.81256 -0.12014 0.57036 THR 33 -0.79306 0.18190 0.58135 LYS 34 -0.93151 0.28707 0.22334 HIS 35 -0.90487 -0.42546 0.01414 SER 36 -0.91358 -0.24096 0.32758 GLN 37 -0.91948 0.24991 0.30349 VAL 38 -0.98416 0.12504 0.12570 PHE 39 -0.85010 -0.46496 0.24728 SER 40 -0.84611 0.36618 0.38730 THR 41 -0.86317 -0.11444 0.49178 ALA 42 -0.66217 0.13725 0.73667 GLU 43 -0.92191 0.06434 0.38202 ASP 44 -0.96342 -0.22665 0.14302 ASN 45 -0.79958 0.16763 0.57669 GLN 46 -0.91329 0.31930 0.25290 SER 47 -0.48042 0.16490 0.86140 ALA 48 -0.85841 0.02785 0.51220 VAL 49 -0.83364 -0.11317 0.54059 SER 50 -0.94159 -0.25504 0.21992 ILE 51 -0.98609 -0.16308 -0.03220 HIS 52 -0.86621 0.49887 0.02838 VAL 53 -0.98693 0.08484 0.13701 LEU 54 -0.95678 -0.25987 0.13052 GLN 55 -0.88743 0.34500 0.30569 GLY 56 0.00000 0.00000 0.00000 GLU 57 -0.85336 -0.51982 0.03939 ARG 58 -0.94221 0.07035 -0.32755 LYS 59 -0.68806 -0.68656 0.23497 ARG 60 -0.99966 0.01809 0.01858 ALA 61 -0.59140 0.21875 0.77614 ALA 62 -0.67712 0.13085 0.72415 ASP 63 -0.76572 -0.48835 0.41857 ASN 64 -0.95302 -0.27977 0.11610 LYS 65 -0.74198 0.65485 -0.14362 SER 66 -0.86283 0.40303 0.30512 LEU 67 -0.83891 -0.33735 0.42712 GLY 68 0.00000 0.00000 0.00000 GLN 69 -0.73147 0.12391 0.67052 PHE 70 -0.18518 0.07834 0.97958 ASN 71 -0.94310 -0.28543 0.17056 LEU 72 -0.89391 0.41946 0.15804 ASP 73 -0.46492 0.26955 0.84333 GLY 74 0.00000 0.00000 0.00000 ILE 75 -0.97694 -0.07093 0.20141 ASN 76 -0.96483 -0.25008 0.08099 PRO 77 -0.52349 -0.61515 0.58954 ALA 78 -0.79382 0.00155 0.60815 PRO 79 -0.58033 -0.56637 0.58518 ARG 80 -0.48897 0.48890 0.72242 GLY 81 0.00000 0.00000 0.00000 MET 82 -0.94903 -0.21333 0.23202 PRO 83 -0.63775 -0.56940 0.51871 GLN 84 -0.91798 -0.33343 0.21479 ILE 85 -0.97025 -0.24139 0.01854 GLU 86 -0.89160 0.35305 0.28354 VAL 87 -0.98247 0.05633 0.17770 THR 88 -0.98275 0.06500 0.17312 PHE 89 -0.93202 -0.32411 -0.16212 ASP 90 -0.88296 0.43723 0.17092 ILE 91 -0.98222 -0.11118 0.15128 ASP 92 -0.45999 0.10517 0.88167 ALA 93 -0.61894 0.17603 0.76546 ASP 94 -0.76205 -0.41763 0.49484 GLY 95 0.00000 0.00000 0.00000 ILE 96 -0.96670 -0.06353 0.24789 LEU 97 -0.88863 0.44574 0.10793 HIS 98 -0.82076 -0.57003 0.03765 VAL 99 -0.98595 0.10980 0.12587 SER 100 -0.74323 0.11612 0.65888 ALA 101 -0.90337 -0.01151 0.42871 LYS 102 -0.97290 0.17569 0.15033 ASP 103 -0.85621 0.46169 0.23183 LYS 104 -0.86653 -0.23103 0.44244 ASN 105 -0.56833 0.71610 0.40522 SER 106 -0.40788 0.10331 0.90717 GLY 107 0.00000 0.00000 0.00000 LYS 108 -0.98755 -0.06522 0.14315 GLU 109 -0.86952 0.35067 0.34779 GLN 110 -0.91517 -0.06852 -0.39720 LYS 111 -0.94976 0.01567 0.31259 ILE 112 -0.89921 0.29346 0.32450 THR 113 -0.99438 0.01538 0.10471 ILE 114 -0.97340 -0.20070 0.11052 LYS 115 -0.84449 -0.04095 0.53400 ALA 116 -0.66627 0.12544 0.73508 SER 117 -0.44859 0.07155 0.89087 SER 118 -0.91530 -0.11150 0.38703 GLY 119 0.00000 0.00000 0.00000 LEU 120 -0.98844 -0.14774 0.03397 ASN 121 -0.45878 0.13662 0.87798 GLU 122 -0.64379 0.20136 0.73824 ASP 123 -0.77891 -0.22858 0.58399 GLU 124 -0.66399 -0.17538 0.72688 ILE 125 -0.72853 0.05548 0.68276 GLN 126 -0.62008 0.18979 0.76124 LYS 127 -0.64061 0.66381 0.38597 MET 128 -0.90135 0.39020 0.18791 VAL 129 -0.79587 0.18243 0.57733 ARG 130 -0.53121 -0.09313 0.84211 ASP 131 -0.80703 -0.26278 0.52882 ALA 132 -0.60836 0.22463 0.76121 GLU 133 -0.62226 0.17806 0.76229 ALA 134 -0.59970 0.19689 0.77562 ASN 135 -0.75052 -0.57932 0.31798 ALA 136 -0.65725 0.20378 0.72560 GLU 137 -0.62427 0.22503 0.74810 ALA 138 -0.59477 0.20289 0.77787 ASP 139 -0.85500 -0.25627 0.45089 ARG 140 -0.86127 0.34234 0.37553 LYS 141 -0.91962 -0.25693 0.29712 PHE 142 -0.66240 0.71822 0.21303 GLU 143 -0.64045 0.22401 0.73460 GLU 144 -0.49354 0.26407 0.82866 LEU 145 -0.78785 0.48566 0.37870 VAL 146 -0.81723 0.12952 0.56157 GLN 147 -0.87517 0.42065 0.23902 THR 148 -0.75895 0.19294 0.62191 ARG 149 -0.61766 0.20527 0.75919 ASN 150 -0.80309 -0.33687 0.49149 GLN 151 -0.71069 -0.12900 0.69158 GLY 152 0.00000 0.00000 0.00000 ASP 153 -0.69829 0.61067 0.37346 HIS 154 -0.60858 0.73241 0.30529 LEU 155 -0.87572 0.18566 0.44570 LEU 156 -0.71080 0.54170 0.44868 HIS 157 -0.79715 0.54292 0.26418 SER 158 -0.75110 -0.01840 0.65993 THR 159 -0.80846 0.15344 0.56820 ARG 160 -0.80267 -0.20861 0.55875 LYS 161 -0.58262 0.25440 0.77191 GLN 162 -0.69898 -0.23800 0.67438 VAL 163 -0.76424 0.22755 0.60346 GLU 164 -0.54375 0.26695 0.79566 GLU 165 -0.68103 0.13846 0.71905 ALA 166 -0.65335 0.19585 0.73128 GLY 167 0.00000 0.00000 0.00000 ASP 168 -0.75909 -0.38618 0.52407 LYS 169 -0.75939 -0.14081 0.63521 LEU 170 -0.92615 0.37665 -0.01935 PRO 171 -0.60198 -0.61573 0.50842 ALA 172 -0.64015 0.21417 0.73779 ASP 173 -0.69051 -0.25229 0.67790 ASP 174 -0.75507 -0.28624 0.58987 LYS 175 -0.78342 0.51222 0.35197 THR 176 -0.78802 0.18684 0.58661 ALA 177 -0.56701 0.24207 0.78734 ILE 178 -0.74672 0.07839 0.66051 GLU 179 -0.86014 -0.18412 0.47566 SER 180 -0.70384 -0.04300 0.70905 ALA 181 -0.63944 0.15083 0.75390 LEU 182 -0.82766 -0.16327 0.53696 THR 183 -0.77979 0.22476 0.58431 ALA 184 -0.59804 0.21766 0.77134 LEU 185 -0.79698 0.47085 0.37831 GLU 186 -0.83250 0.31786 0.45377 THR 187 -0.76832 0.20535 0.60623 ALA 188 -0.59560 0.21624 0.77363 LEU 189 -0.82877 -0.24275 0.50419 LYS 190 -0.79924 -0.34222 0.49406 GLY 191 0.00000 0.00000 0.00000 GLU 192 -0.81825 -0.56524 0.10474 ASP 193 -0.90619 0.42237 0.02063 LYS 194 -0.69716 0.52720 0.48582 ALA 195 -0.63059 0.20972 0.74724 ALA 196 -0.63632 0.19792 0.74560 ILE 197 -0.71777 0.07068 0.69268 GLU 198 -0.71432 -0.10371 0.69209 ALA 199 -0.60145 0.22621 0.76622 LYS 200 -0.75114 -0.63684 0.17384 MET 201 -0.76426 0.00722 0.64486 GLN 202 -0.72654 0.41506 0.54759 GLU 203 -0.68703 0.48868 0.53776 LEU 204 -0.82952 0.40076 0.38897 ALA 205 -0.66201 0.17782 0.72809 GLN 206 -0.74647 -0.20772 0.63217 VAL 207 -0.65841 -0.12624 0.74200 SER 208 -0.80525 -0.30587 0.50795 GLN 209 -0.83188 0.25177 0.49456 LYS 210 -0.87883 0.47159 -0.07250 LEU 211 -0.77839 0.49899 0.38096 MET 212 -0.84494 -0.48312 0.22950 GLU 213 -0.43084 0.65649 0.61919 ILE 214 -0.72430 0.08074 0.68474 ALA 215 -0.61212 0.19756 0.76569 GLN 216 -0.84575 0.50212 -0.18052 D 217 0.00000 0.00000 0.00000 ASN 218 -0.03093 -0.97884 0.20229 ARG 219 -0.81533 0.02652 -0.57839 LEU 220 -0.94582 -0.30543 0.11018 LEU 221 -0.97412 -0.20249 0.10043 LEU 222 -0.94423 -0.11954 0.30683 THR 223 -0.84300 -0.06690 0.53373 GLY 224 0.00000 0.00000 0.00000 symetr 1 nsup=223 nstart_sup= 2 ITEL 1 21 0 2 6 1 3 5 1 4 5 1 5 5 1 6 16 1 7 6 1 8 11 2 9 20 1 10 5 1 11 12 1 12 5 1 13 10 1 14 4 1 15 15 1 16 11 1 17 2 1 18 10 1 19 10 1 20 6 1 21 2 1 22 11 1 23 11 1 24 5 1 25 4 1 26 9 1 27 19 1 28 14 1 29 11 1 30 11 1 31 4 2 32 20 1 33 11 1 34 19 1 35 17 1 36 12 1 37 13 1 38 6 1 39 3 1 40 12 1 41 11 1 42 9 1 43 15 1 44 16 1 45 14 1 46 13 1 47 12 1 48 9 1 49 6 1 50 12 1 51 4 1 52 17 1 53 6 1 54 5 1 55 13 1 56 10 1 57 15 1 58 18 1 59 19 1 60 18 1 61 9 1 62 9 1 63 16 1 64 14 1 65 19 1 66 12 1 67 5 1 68 10 1 69 13 1 70 3 1 71 14 1 72 5 1 73 16 1 74 10 1 75 4 1 76 14 2 77 20 1 78 9 2 79 20 1 80 18 1 81 10 1 82 2 2 83 20 1 84 13 1 85 4 1 86 15 1 87 6 1 88 11 1 89 3 1 90 16 1 91 4 1 92 16 1 93 9 1 94 16 1 95 10 1 96 4 1 97 5 1 98 17 1 99 6 1 100 12 1 101 9 1 102 19 1 103 16 1 104 19 1 105 14 1 106 12 1 107 10 1 108 19 1 109 15 1 110 13 1 111 19 1 112 4 1 113 11 1 114 4 1 115 19 1 116 9 1 117 12 1 118 12 1 119 10 1 120 5 1 121 14 1 122 15 1 123 16 1 124 15 1 125 4 1 126 13 1 127 19 1 128 2 1 129 6 1 130 18 1 131 16 1 132 9 1 133 15 1 134 9 1 135 14 1 136 9 1 137 15 1 138 9 1 139 16 1 140 18 1 141 19 1 142 3 1 143 15 1 144 15 1 145 5 1 146 6 1 147 13 1 148 11 1 149 18 1 150 14 1 151 13 1 152 10 1 153 16 1 154 17 1 155 5 1 156 5 1 157 17 1 158 12 1 159 11 1 160 18 1 161 19 1 162 13 1 163 6 1 164 15 1 165 15 1 166 9 1 167 10 1 168 16 1 169 19 1 170 5 2 171 20 1 172 9 1 173 16 1 174 16 1 175 19 1 176 11 1 177 9 1 178 4 1 179 15 1 180 12 1 181 9 1 182 5 1 183 11 1 184 9 1 185 5 1 186 15 1 187 11 1 188 9 1 189 5 1 190 19 1 191 10 1 192 15 1 193 16 1 194 19 1 195 9 1 196 9 1 197 4 1 198 15 1 199 9 1 200 19 1 201 2 1 202 13 1 203 15 1 204 5 1 205 9 1 206 13 1 207 6 1 208 12 1 209 13 1 210 19 1 211 5 1 212 2 1 213 15 1 214 4 1 215 9 1 216 13 0 217 21 0 218 14 1 219 18 1 220 5 1 221 5 1 222 5 1 223 11 1 ns= 0 iss: Boundaries in phi angle sampling: D 1 -180.0 180.0 VAL 2 -180.0 180.0 LEU 3 -180.0 180.0 LEU 4 -180.0 180.0 LEU 5 -180.0 180.0 ASP 6 -180.0 180.0 VAL 7 -180.0 180.0 THR 8 -180.0 180.0 PRO 9 -180.0 180.0 LEU 10 -180.0 180.0 SER 11 -180.0 180.0 LEU 12 -180.0 180.0 GLY 13 -180.0 180.0 ILE 14 -180.0 180.0 GLU 15 -180.0 180.0 THR 16 -180.0 180.0 MET 17 -180.0 180.0 GLY 18 -180.0 180.0 GLY 19 -180.0 180.0 VAL 20 -180.0 180.0 MET 21 -180.0 180.0 THR 22 -180.0 180.0 THR 23 -180.0 180.0 LEU 24 -180.0 180.0 ILE 25 -180.0 180.0 ALA 26 -180.0 180.0 LYS 27 -180.0 180.0 ASN 28 -180.0 180.0 THR 29 -180.0 180.0 THR 30 -180.0 180.0 ILE 31 -180.0 180.0 PRO 32 -180.0 180.0 THR 33 -180.0 180.0 LYS 34 -180.0 180.0 HIS 35 -180.0 180.0 SER 36 -180.0 180.0 GLN 37 -180.0 180.0 VAL 38 -180.0 180.0 PHE 39 -180.0 180.0 SER 40 -180.0 180.0 THR 41 -180.0 180.0 ALA 42 -180.0 180.0 GLU 43 -180.0 180.0 ASP 44 -180.0 180.0 ASN 45 -180.0 180.0 GLN 46 -180.0 180.0 SER 47 -180.0 180.0 ALA 48 -180.0 180.0 VAL 49 -180.0 180.0 SER 50 -180.0 180.0 ILE 51 -180.0 180.0 HIS 52 -180.0 180.0 VAL 53 -180.0 180.0 LEU 54 -180.0 180.0 GLN 55 -180.0 180.0 GLY 56 -180.0 180.0 GLU 57 -180.0 180.0 ARG 58 -180.0 180.0 LYS 59 -180.0 180.0 ARG 60 -180.0 180.0 ALA 61 -180.0 180.0 ALA 62 -180.0 180.0 ASP 63 -180.0 180.0 ASN 64 -180.0 180.0 LYS 65 -180.0 180.0 SER 66 -180.0 180.0 LEU 67 -180.0 180.0 GLY 68 -180.0 180.0 GLN 69 -180.0 180.0 PHE 70 -180.0 180.0 ASN 71 -180.0 180.0 LEU 72 -180.0 180.0 ASP 73 -180.0 180.0 GLY 74 -180.0 180.0 ILE 75 -180.0 180.0 ASN 76 -180.0 180.0 PRO 77 -180.0 180.0 ALA 78 -180.0 180.0 PRO 79 -180.0 180.0 ARG 80 -180.0 180.0 GLY 81 -180.0 180.0 MET 82 -180.0 180.0 PRO 83 -180.0 180.0 GLN 84 -180.0 180.0 ILE 85 -180.0 180.0 GLU 86 -180.0 180.0 VAL 87 -180.0 180.0 THR 88 -180.0 180.0 PHE 89 -180.0 180.0 ASP 90 -180.0 180.0 ILE 91 -180.0 180.0 ASP 92 -180.0 180.0 ALA 93 -180.0 180.0 ASP 94 -180.0 180.0 GLY 95 -180.0 180.0 ILE 96 -180.0 180.0 LEU 97 -180.0 180.0 HIS 98 -180.0 180.0 VAL 99 -180.0 180.0 SER 100 -180.0 180.0 ALA 101 -180.0 180.0 LYS 102 -180.0 180.0 ASP 103 -180.0 180.0 LYS 104 -180.0 180.0 ASN 105 -180.0 180.0 SER 106 -180.0 180.0 GLY 107 -180.0 180.0 LYS 108 -180.0 180.0 GLU 109 -180.0 180.0 GLN 110 -180.0 180.0 LYS 111 -180.0 180.0 ILE 112 -180.0 180.0 THR 113 -180.0 180.0 ILE 114 -180.0 180.0 LYS 115 -180.0 180.0 ALA 116 -180.0 180.0 SER 117 -180.0 180.0 SER 118 -180.0 180.0 GLY 119 -180.0 180.0 LEU 120 -180.0 180.0 ASN 121 -180.0 180.0 GLU 122 -180.0 180.0 ASP 123 -180.0 180.0 GLU 124 -180.0 180.0 ILE 125 -180.0 180.0 GLN 126 -180.0 180.0 LYS 127 -180.0 180.0 MET 128 -180.0 180.0 VAL 129 -180.0 180.0 ARG 130 -180.0 180.0 ASP 131 -180.0 180.0 ALA 132 -180.0 180.0 GLU 133 -180.0 180.0 ALA 134 -180.0 180.0 ASN 135 -180.0 180.0 ALA 136 -180.0 180.0 GLU 137 -180.0 180.0 ALA 138 -180.0 180.0 ASP 139 -180.0 180.0 ARG 140 -180.0 180.0 LYS 141 -180.0 180.0 PHE 142 -180.0 180.0 GLU 143 -180.0 180.0 GLU 144 -180.0 180.0 LEU 145 -180.0 180.0 VAL 146 -180.0 180.0 GLN 147 -180.0 180.0 THR 148 -180.0 180.0 ARG 149 -180.0 180.0 ASN 150 -180.0 180.0 GLN 151 -180.0 180.0 GLY 152 -180.0 180.0 ASP 153 -180.0 180.0 HIS 154 -180.0 180.0 LEU 155 -180.0 180.0 LEU 156 -180.0 180.0 HIS 157 -180.0 180.0 SER 158 -180.0 180.0 THR 159 -180.0 180.0 ARG 160 -180.0 180.0 LYS 161 -180.0 180.0 GLN 162 -180.0 180.0 VAL 163 -180.0 180.0 GLU 164 -180.0 180.0 GLU 165 -180.0 180.0 ALA 166 -180.0 180.0 GLY 167 -180.0 180.0 ASP 168 -180.0 180.0 LYS 169 -180.0 180.0 LEU 170 -180.0 180.0 PRO 171 -180.0 180.0 ALA 172 -180.0 180.0 ASP 173 -180.0 180.0 ASP 174 -180.0 180.0 LYS 175 -180.0 180.0 THR 176 -180.0 180.0 ALA 177 -180.0 180.0 ILE 178 -180.0 180.0 GLU 179 -180.0 180.0 SER 180 -180.0 180.0 ALA 181 -180.0 180.0 LEU 182 -180.0 180.0 THR 183 -180.0 180.0 ALA 184 -180.0 180.0 LEU 185 -180.0 180.0 GLU 186 -180.0 180.0 THR 187 -180.0 180.0 ALA 188 -180.0 180.0 LEU 189 -180.0 180.0 LYS 190 -180.0 180.0 GLY 191 -180.0 180.0 GLU 192 -180.0 180.0 ASP 193 -180.0 180.0 LYS 194 -180.0 180.0 ALA 195 -180.0 180.0 ALA 196 -180.0 180.0 ILE 197 -180.0 180.0 GLU 198 -180.0 180.0 ALA 199 -180.0 180.0 LYS 200 -180.0 180.0 MET 201 -180.0 180.0 GLN 202 -180.0 180.0 GLU 203 -180.0 180.0 LEU 204 -180.0 180.0 ALA 205 -180.0 180.0 GLN 206 -180.0 180.0 VAL 207 -180.0 180.0 SER 208 -180.0 180.0 GLN 209 -180.0 180.0 LYS 210 -180.0 180.0 LEU 211 -180.0 180.0 MET 212 -180.0 180.0 GLU 213 -180.0 180.0 ILE 214 -180.0 180.0 ALA 215 -180.0 180.0 GLN 216 -180.0 180.0 D 217 -180.0 180.0 ASN 218 -180.0 180.0 ARG 219 -180.0 180.0 LEU 220 -180.0 180.0 LEU 221 -180.0 180.0 LEU 222 -180.0 180.0 THR 223 -180.0 180.0 GLY 224 -180.0 180.0 nsup=223 nsup= 223 nstart_sup= 2 nstart_seq= 2 NZ_START= 2 NZ_END= 224 IZ_SC= 0 After read_dist_constr nhpb 0 Processor 0 CG group 0 absolute rank 0 nhpb 0 link_start= 1 link_end 0 Contact order: 0.163128306878307 Shifting contacts: 2 2 1 LEU 12 THR 8 2 GLY 19 GLU 15 3 VAL 20 THR 16 4 MET 21 GLY 13 5 THR 22 ILE 14 6 THR 22 THR 16 7 THR 23 SER 11 8 THR 23 GLY 13 9 LEU 24 GLY 13 10 LEU 24 ILE 14 11 ILE 25 LEU 12 12 ALA 26 SER 11 13 ALA 26 THR 23 14 LYS 27 LEU 10 15 ASN 28 VAL 7 16 THR 29 THR 8 17 THR 29 ILE 25 18 THR 29 ALA 26 19 THR 30 LEU 5 20 THR 30 VAL 7 21 ILE 31 ASP 6 22 ILE 31 THR 8 23 THR 33 ILE 25 24 THR 33 THR 29 25 HIS 35 ILE 25 26 GLN 37 LEU 24 27 PHE 39 ILE 14 28 ALA 42 MET 17 29 GLN 46 THR 41 30 GLN 46 GLU 43 31 ILE 51 ILE 14 32 HIS 52 GLU 15 33 VAL 53 ILE 14 34 LEU 54 GLY 13 35 LEU 54 MET 21 36 GLN 55 LEU 10 37 GLN 55 LEU 12 38 GLY 56 LEU 10 39 GLY 56 SER 11 40 GLU 57 LEU 10 41 GLU 57 SER 11 42 GLU 57 LYS 27 43 ALA 61 GLU 15 44 ALA 61 GLY 19 45 ALA 61 MET 21 46 ALA 61 LEU 54 47 ASP 63 ARG 58 48 ASP 63 ARG 60 49 ASN 64 MET 21 50 ASN 64 LEU 54 51 ASN 64 GLY 56 52 ASN 64 ALA 61 53 SER 66 HIS 52 54 SER 66 LEU 54 55 LEU 67 VAL 53 56 LEU 67 GLN 55 57 GLY 68 VAL 53 58 GLN 69 HIS 52 59 PHE 70 ILE 51 60 ASN 71 SER 50 61 LEU 72 VAL 49 62 ASP 73 ALA 48 63 ILE 75 SER 47 64 ILE 75 ALA 48 65 ILE 75 VAL 49 66 ILE 75 LEU 72 67 PRO 77 ASN 45 68 PRO 79 ASP 44 69 GLY 81 SER 40 70 GLY 81 THR 41 71 MET 82 PRO 79 72 PRO 83 SER 40 73 PRO 83 THR 41 74 PRO 83 ILE 75 75 PRO 83 ALA 78 76 GLN 84 VAL 38 77 ILE 85 VAL 49 78 ILE 85 LEU 72 79 GLU 86 SER 36 80 GLU 86 VAL 38 81 VAL 87 ILE 14 82 VAL 87 LEU 24 83 VAL 87 PHE 39 84 VAL 87 ILE 51 85 THR 88 LYS 34 86 THR 88 SER 36 87 PHE 89 LEU 12 88 PHE 89 GLY 13 89 PHE 89 LEU 24 90 PHE 89 ILE 25 91 PHE 89 VAL 53 92 ASP 90 LYS 34 93 ILE 91 ILE 25 94 ILE 91 ILE 31 95 ILE 91 THR 33 96 ALA 93 PRO 32 97 GLY 95 ILE 31 98 GLY 95 ILE 91 99 GLY 95 ASP 92 100 ILE 96 ASP 92 101 LEU 97 LEU 12 102 LEU 97 PHE 89 103 LEU 97 ILE 91 104 HIS 98 ASP 90 105 VAL 99 VAL 53 106 VAL 99 PHE 89 107 SER 100 THR 88 108 ALA 101 ILE 51 109 ALA 101 LEU 72 110 ALA 101 ILE 85 111 ALA 101 VAL 87 112 ASP 103 ILE 75 113 ASP 103 ILE 85 114 LYS 104 GLN 84 115 LYS 104 GLU 86 116 ASN 105 ASN 76 117 SER 106 ASP 103 118 GLY 107 LYS 102 119 LYS 108 GLY 74 120 GLU 109 SER 100 121 GLU 109 LYS 102 122 GLN 110 PHE 70 123 GLN 110 LEU 72 124 LYS 111 SER 100 125 ILE 112 PHE 70 126 ILE 112 VAL 99 127 THR 113 HIS 98 128 ILE 114 LEU 67 129 ILE 114 LEU 97 130 ALA 116 GLY 95 131 ALA 116 ILE 96 132 SER 118 ILE 114 133 SER 118 LYS 115 134 GLY 119 GLN 55 135 GLY 119 LYS 65 136 GLY 119 LEU 67 137 LEU 120 LEU 10 138 LEU 120 GLN 55 139 LEU 120 LYS 65 140 GLU 124 LEU 120 141 GLU 124 ASN 121 142 ILE 125 PRO 9 143 ILE 125 LEU 10 144 ILE 125 LEU 120 145 ILE 125 GLU 122 146 MET 128 LEU 10 147 MET 128 GLY 56 148 VAL 129 GLN 126 149 ARG 130 GLN 126 150 ASP 131 LYS 127 151 ALA 132 ARG 58 152 ALA 136 GLU 133 153 ALA 138 ASN 135 154 ASP 139 ARG 58 155 ASP 139 LYS 59 156 PHE 142 VAL 20 157 PHE 142 ARG 60 158 GLU 144 LYS 141 159 LEU 145 PHE 142 160 VAL 146 GLY 18 161 VAL 146 VAL 20 162 VAL 146 PHE 142 163 VAL 146 GLU 143 164 THR 148 LEU 145 165 ARG 149 VAL 146 166 ASN 150 MET 17 167 ASN 150 VAL 146 168 GLN 151 GLN 147 169 GLN 151 THR 148 170 LEU 155 GLY 152 171 LEU 156 ASP 153 172 HIS 157 ARG 80 173 SER 158 HIS 154 174 THR 159 LEU 155 175 ARG 160 LEU 156 176 GLN 162 SER 158 177 GLN 162 THR 159 178 LYS 169 ALA 166 179 LEU 170 VAL 163 180 LEU 170 ALA 166 181 ASP 174 LEU 170 182 ASP 174 PRO 171 183 LYS 175 VAL 163 184 LYS 175 LEU 170 185 GLU 179 LYS 175 186 LEU 182 LEU 156 187 LEU 182 THR 159 188 LEU 182 ARG 160 189 LEU 182 ILE 178 190 LEU 182 GLU 179 191 ALA 184 ALA 181 192 LEU 185 GLY 152 193 LEU 185 LEU 155 194 LEU 185 LEU 156 195 LEU 185 LEU 182 196 GLU 186 LEU 156 197 THR 187 ALA 184 198 ALA 188 LEU 185 199 LEU 189 ARG 149 200 LEU 189 GLY 152 201 LEU 189 ASP 153 202 LEU 189 LEU 156 203 LEU 189 LEU 185 204 LYS 190 THR 187 205 GLU 192 LEU 145 206 LYS 194 GLU 144 207 LYS 194 LEU 145 208 LYS 194 THR 148 209 ALA 196 ALA 188 210 ALA 196 ASP 193 211 ILE 197 THR 148 212 ILE 197 ARG 149 213 ILE 197 ALA 188 214 ILE 197 LEU 189 215 GLU 198 THR 148 216 GLU 198 LYS 194 217 GLU 198 ALA 195 218 ALA 199 ALA 196 219 LYS 200 ALA 184 220 LYS 200 LEU 185 221 MET 201 GLY 152 222 MET 201 LEU 155 223 MET 201 LEU 185 224 GLN 202 ALA 199 225 GLU 203 ALA 181 226 GLU 203 LYS 200 227 LEU 204 LEU 155 228 LEU 204 THR 159 229 LEU 204 ILE 178 230 LEU 204 ALA 181 231 LEU 204 LEU 182 232 LEU 204 LEU 185 233 GLN 206 GLN 202 234 VAL 207 ALA 177 235 VAL 207 ILE 178 236 VAL 207 LEU 204 237 SER 208 ILE 178 238 SER 208 LEU 204 239 LYS 210 PRO 171 240 LEU 211 GLN 162 241 LEU 211 VAL 163 242 LEU 211 LEU 170 243 LEU 211 ILE 178 244 LEU 211 SER 208 245 MET 212 SER 208 246 GLU 213 LYS 210 247 ILE 214 ALA 166 248 ILE 214 LYS 169 249 ILE 214 LEU 170 250 ILE 214 LYS 210 251 ILE 214 LEU 211 252 ALA 215 GLN 162 253 ALA 215 LEU 211 254 ALA 215 MET 212 255 ARG 219 THR 16 256 LEU 220 MET 17 257 LEU 220 SER 40 258 LEU 220 ALA 42 259 LEU 220 ARG 80 260 LEU 220 GLY 81 261 LEU 221 ILE 14 262 LEU 221 THR 16 263 LEU 221 PHE 39 264 LEU 221 VAL 49 265 LEU 221 ILE 51 266 LEU 222 MET 17 267 LEU 222 ALA 42 268 THR 223 GLN 46 269 THR 223 ALA 48 270 GLY 224 SER 50 Geometry of the virtual chain. Res d Theta Phi Dsc Alpha Omega D 1 0.000 0.000 0.000 0.000 0.000 0.000 VAL 2 3.805 0.000 0.000 0.752 64.366 160.827 LEU 3 3.802 89.504 0.000 2.146 147.232 -49.102 LEU 4 3.805 89.504 180.000 0.761 145.987 -79.650 LEU 5 3.814 140.115 11.395 2.139 170.754 -143.782 ASP 6 3.808 130.411 -147.350 1.982 153.142 -151.930 VAL 7 3.803 103.635 -130.205 1.465 151.142 -101.647 THR 8 3.793 140.640 172.239 1.468 148.381 -108.295 PRO 9 3.810 106.742 -111.483 1.403 91.890 -105.463 LEU 10 3.826 94.720 -157.436 2.121 162.485 -132.796 SER 11 3.802 137.190 21.985 1.274 163.528 -111.570 LEU 12 3.831 119.304 -85.669 2.101 162.962 -157.877 GLY 13 3.799 123.205 -151.734 0.000 0.000 0.000 ILE 14 3.786 146.851 114.970 1.918 138.447 -86.903 GLU 15 3.752 140.542 -88.030 2.755 152.523 -28.111 THR 16 3.800 115.178 -97.974 1.450 150.173 -99.259 MET 17 3.828 132.212 -172.776 2.534 144.691 -47.340 GLY 18 3.790 111.805 -56.902 0.000 0.000 0.000 GLY 19 3.806 92.794 38.234 0.000 0.000 0.000 VAL 20 3.791 92.788 -87.621 1.467 143.322 -60.954 MET 21 3.796 126.194 143.290 2.675 143.309 -20.759 THR 22 3.773 113.089 -118.080 1.452 172.171 -63.183 THR 23 3.796 112.569 -160.833 1.452 167.551 -48.151 LEU 24 3.798 120.906 -132.878 1.907 148.910 -125.048 ILE 25 3.838 97.232 170.225 1.926 171.779 -163.410 ALA 26 3.801 118.753 29.297 0.756 152.059 -67.654 LYS 27 3.784 127.998 -134.181 3.054 133.324 -45.755 ASN 28 3.804 116.230 -84.882 1.956 140.234 -157.929 THR 29 3.768 94.651 20.664 1.463 164.422 -61.195 THR 30 3.788 113.855 152.239 1.442 147.785 -102.327 ILE 31 3.799 116.600 -123.999 1.932 166.513 80.412 PRO 32 2.980 145.771 -96.357 1.395 144.347 -101.895 THR 33 3.804 90.258 58.984 1.458 142.473 -72.626 LYS 34 3.814 136.826 149.508 3.237 158.671 -37.884 HIS 35 3.812 124.431 -162.645 2.751 154.805 -178.096 SER 36 3.803 132.097 169.410 1.253 156.005 -126.337 GLN 37 3.801 140.800 -172.937 2.779 156.850 -50.530 VAL 38 3.806 133.321 179.297 1.464 169.788 -45.152 PHE 39 3.797 119.881 -123.174 2.937 148.223 -151.994 SER 40 3.793 132.915 177.122 1.270 147.792 -46.605 THR 41 3.790 143.636 -152.950 1.439 149.674 -103.100 ALA 42 3.800 122.778 -70.913 0.765 131.466 -79.446 GLU 43 3.829 94.790 -149.676 0.770 157.207 -80.440 ASP 44 3.822 137.530 46.173 1.998 164.455 -147.746 ASN 45 3.799 113.763 -98.584 2.007 143.090 -73.792 GLN 46 3.831 90.725 8.870 2.825 155.964 -38.381 SER 47 3.803 107.434 170.028 1.266 118.713 -79.163 ALA 48 3.800 99.927 -166.126 0.771 149.139 -86.887 VAL 49 3.800 142.925 20.547 1.482 146.474 -101.824 SER 50 3.799 125.785 -147.856 1.259 160.320 -139.229 ILE 51 3.809 116.298 -135.654 1.673 170.431 168.832 HIS 52 3.788 108.874 -152.738 2.750 150.021 -3.256 VAL 53 3.813 108.471 -172.977 1.459 170.726 -58.232 LEU 54 3.800 115.219 -146.278 2.176 163.094 -153.332 GLN 55 3.808 137.475 -169.635 2.815 152.552 -41.543 GLY 56 3.803 119.122 -164.119 0.000 0.000 0.000 GLU 57 3.810 148.658 68.347 2.139 148.580 -175.667 ARG 58 3.808 100.201 -100.486 3.030 160.426 77.878 LYS 59 3.811 123.955 111.448 2.347 133.477 -161.107 ARG 60 3.791 92.409 -141.120 3.626 178.514 -45.766 ALA 61 3.804 109.139 75.778 0.764 126.256 -74.260 ALA 62 3.822 89.836 -145.134 0.766 132.619 -79.758 ASP 63 3.819 91.504 60.224 1.978 139.971 -139.400 ASN 64 3.787 91.373 58.634 1.979 162.368 -157.463 LYS 65 3.770 132.159 80.491 2.697 137.901 12.370 SER 66 3.781 111.442 -90.289 1.254 149.636 -37.128 LEU 67 3.788 110.985 -136.797 2.093 147.025 -128.302 GLY 68 3.800 93.813 -176.671 0.000 0.000 0.000 GLN 69 3.808 141.976 -77.675 2.842 137.010 -79.530 PHE 70 3.784 142.951 -122.561 2.988 100.672 -85.427 ASN 71 3.805 137.637 175.720 1.983 160.579 -149.139 LEU 72 3.781 133.166 -119.287 2.074 153.369 -20.645 ASP 73 3.832 109.675 -153.816 2.023 117.705 -72.275 GLY 74 3.805 135.997 176.317 0.000 0.000 0.000 ILE 75 3.798 94.543 72.016 1.916 167.670 -109.399 ASN 76 3.824 106.052 159.243 1.976 164.760 -162.056 PRO 77 3.836 121.491 -125.899 1.411 121.566 -136.218 ALA 78 3.796 111.195 -76.201 0.764 142.544 -89.854 PRO 79 3.779 141.063 141.846 1.398 125.474 -134.064 ARG 80 3.805 113.463 -82.743 3.705 119.273 -55.912 GLY 81 3.803 112.725 -85.742 0.000 0.000 0.000 MET 82 3.784 95.098 24.955 2.094 161.628 -132.598 PRO 83 3.821 103.395 92.790 1.397 129.625 -137.667 GLN 84 3.821 115.934 88.374 2.753 156.633 -147.211 ILE 85 3.786 112.023 -137.895 1.646 165.989 -175.607 GLU 86 3.775 108.456 178.442 2.762 153.075 -38.769 VAL 87 3.794 111.839 -155.520 1.452 169.256 -72.412 THR 88 3.801 117.649 -164.040 1.457 169.343 -69.420 PHE 89 3.819 127.833 -169.465 3.008 158.753 153.425 ASP 90 3.813 111.319 -161.804 1.981 152.001 -21.351 ILE 91 3.814 122.127 -179.977 1.923 169.179 -126.313 ASP 92 3.800 113.898 -172.658 1.984 117.387 -83.198 ALA 93 3.822 132.778 -156.167 0.760 128.239 -77.049 ASP 94 3.817 90.389 -88.041 1.976 139.645 -130.163 GLY 95 3.805 89.139 57.212 0.000 0.000 0.000 ILE 96 3.822 94.591 -112.803 1.904 165.173 -104.374 LEU 97 3.834 114.254 145.912 2.133 152.702 -13.611 HIS 98 3.810 116.154 -139.595 2.723 145.161 -176.221 VAL 99 3.833 113.844 -167.746 1.471 170.385 -48.900 SER 100 3.808 119.224 -170.684 1.272 138.007 -80.005 ALA 101 3.818 135.585 -179.956 0.762 154.604 -91.538 LYS 102 3.787 119.817 -161.501 3.057 166.630 -40.552 ASP 103 3.796 129.593 -174.529 1.990 148.894 -26.662 LYS 104 3.795 104.818 -141.447 3.193 150.057 -117.572 ASN 105 3.832 93.697 -155.842 2.003 124.634 -29.504 SER 106 3.801 97.149 52.903 1.260 114.072 -83.503 GLY 107 3.772 99.179 22.308 0.000 0.000 0.000 LYS 108 3.804 90.429 -132.794 3.192 170.949 -114.494 GLU 109 3.823 116.081 147.985 2.800 150.403 -44.764 GLN 110 3.794 137.529 -171.740 2.183 156.230 99.788 LYS 111 3.786 126.602 -169.277 3.023 161.761 -87.129 ILE 112 3.784 142.452 -165.477 1.920 154.054 -47.876 THR 113 3.782 123.848 -163.305 1.435 173.925 -81.646 ILE 114 3.803 120.882 -153.360 1.897 166.755 -151.159 LYS 115 3.826 121.502 -162.003 2.934 147.617 -94.385 ALA 116 3.821 117.148 -124.831 0.758 131.780 -80.316 SER 117 3.802 90.751 -115.569 1.266 116.654 -85.408 SER 118 3.806 93.028 58.228 1.261 156.249 -106.071 GLY 119 3.776 123.439 96.919 0.000 0.000 0.000 LEU 120 3.793 126.507 44.015 2.115 171.281 -167.050 ASN 121 3.806 125.039 -17.008 2.004 117.308 -81.155 GLU 122 3.824 125.506 -126.036 0.756 130.075 -74.743 ASP 123 3.807 97.791 -85.432 1.976 141.161 -111.375 GLU 124 3.814 92.267 42.351 2.774 131.605 -103.565 ILE 125 3.805 88.111 52.978 1.921 136.764 -85.355 GLN 126 3.801 88.665 55.049 0.757 128.322 -76.000 LYS 127 3.806 90.930 47.497 3.030 129.837 -30.176 MET 128 3.838 90.548 49.631 2.189 154.336 -25.714 VAL 129 3.790 92.665 53.183 1.461 142.738 -72.464 ARG 130 3.822 89.030 46.373 3.820 122.087 -96.311 ASP 131 3.810 94.575 51.048 1.975 143.807 -116.424 ALA 132 3.801 93.447 43.938 0.762 127.471 -73.559 GLU 133 3.805 88.806 56.647 0.755 128.481 -76.852 ALA 134 3.784 92.057 42.693 0.761 126.849 -75.756 ASN 135 3.822 89.587 52.935 1.975 138.635 -151.238 ALA 136 3.797 100.815 38.004 0.757 131.091 -74.313 GLU 137 3.812 92.499 121.417 0.766 128.629 -73.259 ALA 138 3.807 96.554 43.752 0.763 126.496 -75.381 ASP 139 3.806 87.783 50.230 1.972 148.760 -119.612 ARG 140 3.796 91.494 50.559 3.870 149.459 -47.648 LYS 141 3.808 88.949 51.940 2.780 156.871 -130.851 PHE 142 3.817 90.416 48.837 2.977 131.483 -16.521 GLU 143 3.802 91.147 49.084 0.762 129.825 -73.041 GLU 144 3.803 93.893 51.751 2.829 119.574 -72.324 LEU 145 3.824 90.420 45.282 2.095 141.985 -37.946 VAL 146 3.810 90.579 56.224 1.462 144.808 -77.012 GLN 147 3.823 90.246 44.656 2.480 151.065 -29.606 THR 148 3.809 88.098 54.487 1.456 139.371 -72.764 ARG 149 3.807 94.622 43.856 0.759 128.145 -74.870 ASN 150 3.805 92.046 48.515 2.002 143.426 -124.427 GLN 151 3.831 92.076 47.794 2.817 135.291 -100.566 GLY 152 3.802 89.389 50.319 0.000 0.000 0.000 ASP 153 3.817 90.979 48.557 1.985 134.290 -31.449 HIS 154 3.812 90.152 53.074 2.703 127.487 -22.628 LEU 155 3.797 89.849 48.536 2.107 151.130 -67.385 LEU 156 3.782 91.948 48.937 2.103 135.300 -39.634 HIS 157 3.825 93.595 46.133 2.747 142.858 -25.947 SER 158 3.820 94.692 43.158 1.262 138.686 -91.597 THR 159 3.783 95.802 45.357 1.461 143.946 -74.888 ARG 160 3.821 91.265 51.678 4.083 143.386 -110.473 LYS 161 3.822 90.837 52.193 0.764 125.635 -71.759 GLN 162 3.782 90.836 48.255 2.777 134.345 -109.439 VAL 163 3.828 93.320 49.604 1.466 139.839 -69.340 GLU 164 3.801 90.306 55.531 0.764 122.939 -71.453 GLU 165 3.794 92.518 45.207 0.760 132.924 -79.101 ALA 166 3.802 89.870 50.150 0.761 130.795 -75.007 GLY 167 3.798 95.561 49.604 0.000 0.000 0.000 ASP 168 3.812 111.104 158.019 1.976 139.384 -126.386 LYS 169 3.790 90.059 1.071 3.216 139.411 -102.499 LEU 170 3.796 86.914 78.134 2.100 157.843 2.941 PRO 171 3.856 113.484 80.989 1.401 127.012 -140.453 ALA 172 3.821 115.966 -123.821 0.757 129.803 -73.813 ASP 173 3.833 95.509 -119.181 1.997 133.671 -110.414 ASP 174 3.807 89.480 53.085 1.969 139.031 -115.885 LYS 175 3.794 95.951 46.283 2.968 141.575 -34.495 THR 176 3.794 90.718 50.265 1.447 142.001 -72.333 ALA 177 3.802 93.432 52.956 0.760 124.542 -72.910 ILE 178 3.798 92.458 42.113 1.916 138.307 -83.232 GLU 179 3.783 95.303 50.118 2.770 149.333 -111.161 SER 180 3.793 93.925 47.479 1.268 134.736 -93.471 ALA 181 3.809 88.196 51.365 0.755 129.750 -78.686 LEU 182 3.802 90.238 48.748 2.114 145.859 -106.913 THR 183 3.791 91.988 52.870 1.442 141.241 -68.960 ALA 184 3.805 89.936 47.894 0.762 126.730 -74.242 LEU 185 3.811 90.561 48.127 2.080 142.843 -38.781 GLU 186 3.799 92.928 50.172 2.744 146.356 -54.989 THR 187 3.805 89.892 52.311 1.452 140.203 -71.288 ALA 188 3.803 91.000 49.989 0.759 126.556 -74.384 LEU 189 3.804 91.938 50.782 2.101 145.973 -115.710 LYS 190 3.826 87.672 60.407 2.977 143.058 -124.709 GLY 191 3.808 91.003 62.727 0.000 0.000 0.000 GLU 192 3.810 137.667 61.919 2.259 144.910 -169.502 ASP 193 3.801 99.306 -120.261 1.988 154.984 -2.796 LYS 194 3.811 108.124 114.317 3.162 134.200 -42.661 ALA 195 3.783 94.507 -171.705 0.764 129.094 -74.323 ALA 196 3.804 90.146 52.104 0.761 129.518 -75.134 ILE 197 3.822 91.902 51.416 1.929 135.871 -84.174 GLU 198 3.801 90.242 47.607 2.804 135.587 -98.522 ALA 199 3.819 89.738 48.228 0.757 126.974 -73.552 LYS 200 3.779 92.036 56.106 2.555 138.690 -164.731 MET 201 3.814 92.854 44.761 2.525 139.841 -89.359 GLN 202 3.804 86.971 51.998 2.770 136.598 -52.839 GLU 203 3.810 93.068 50.817 2.779 133.395 -47.738 LEU 204 3.807 88.950 49.459 2.088 146.049 -44.145 ALA 205 3.818 90.099 50.222 0.766 131.454 -76.275 GLN 206 3.807 89.605 50.477 2.800 138.285 -108.190 VAL 207 3.810 96.491 52.163 1.452 131.179 -99.656 SER 208 3.832 101.620 34.537 1.282 143.635 -121.055 GLN 209 3.831 98.740 70.541 2.800 146.292 -63.020 LYS 210 3.814 95.192 110.680 2.590 151.502 8.740 LEU 211 3.820 91.807 44.557 2.026 141.113 -37.360 MET 212 3.799 90.344 50.640 1.943 147.665 -154.591 GLU 213 3.814 90.445 51.230 2.639 115.521 -43.325 ILE 214 3.810 91.258 51.770 1.899 136.411 -83.275 ALA 215 3.813 95.482 42.242 0.760 127.743 -75.533 GLN 216 3.804 89.576 48.196 2.380 147.752 19.775 D 217 5.724 108.872 -164.593 0.000 180.000 180.000 ASN 218 16.379 153.925 0.000 2.010 91.772 -168.323 ARG 219 3.841 137.249 32.484 3.520 144.620 87.375 LEU 220 3.842 122.729 -54.436 2.064 161.053 -160.164 LEU 221 3.824 133.015 -144.769 2.123 166.937 -153.618 LEU 222 3.809 129.406 -151.085 2.094 160.774 -111.286 THR 223 3.829 127.031 -135.203 1.486 147.459 -97.144 GLY 224 3.920 114.807 -120.050 0.000 0.000 0.000 ******************************************************************************** Processor 0: end reading molecular data. ******************************************************************************** Mesoscopic molecular dynamics (MD) calculation. ******************************************************************************** Calling chainbuild ====================MD calculation start==================== Initial velocities randomly generated Initial velocities 0 0.10204 0.04089 0.03598 0.00000 0.00000 0.00000 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 -0.09222 -0.02125 -0.09863 -0.10081 -0.06261 -0.00899 3 -0.02274 -0.04397 0.11741 0.00674 -0.01743 -0.00233 4 0.01813 0.01891 -0.15042 0.00015 0.07290 -0.08569 5 -0.04058 0.04048 0.13052 -0.00403 -0.02642 0.10059 6 0.06010 0.08053 -0.10701 0.02393 -0.00582 -0.07454 7 -0.01416 -0.14074 0.13988 -0.10982 -0.09032 0.05143 8 0.03456 0.03867 -0.02239 -0.03993 -0.05695 -0.09531 9 -0.10083 -0.02588 -0.12563 -0.03219 -0.02560 -0.08066 10 0.07381 0.03584 0.05136 0.05401 0.03339 0.08988 11 0.03723 -0.04959 0.07517 -0.09964 -0.02948 -0.00958 12 -0.05986 -0.01406 -0.04048 -0.03918 0.02731 -0.03489 13 -0.08412 0.09033 -0.02122 0.00000 0.00000 0.00000 14 0.05719 -0.07791 -0.00527 0.07359 -0.03066 0.05493 15 0.02498 0.04619 0.05882 0.03925 0.04445 -0.04154 16 -0.02074 0.00204 -0.09224 0.03162 0.00110 0.02476 17 0.00821 -0.11078 0.04106 0.02299 -0.03325 0.04005 18 0.05096 0.06218 0.07031 0.00000 0.00000 0.00000 19 -0.04067 0.03207 -0.08032 0.00000 0.00000 0.00000 20 -0.00621 0.02116 0.00071 0.05485 -0.01972 -0.03881 21 0.05461 -0.06362 0.04080 0.01091 -0.05138 0.03176 22 -0.08436 0.08071 -0.00327 -0.04295 0.10831 -0.00865 23 0.09157 -0.07351 0.01886 0.02990 -0.00691 0.02560 24 -0.01608 0.02830 -0.00912 0.00398 0.01833 0.01985 25 -0.02261 0.00657 0.04769 -0.02961 0.03714 -0.07603 26 -0.02162 0.05081 0.01865 -0.05841 0.04954 -0.08167 27 0.06117 -0.11958 -0.02817 -0.03836 -0.03984 -0.07496 28 0.00664 0.03617 0.01124 -0.08746 0.10456 -0.00390 29 -0.07918 0.04810 -0.04491 -0.10944 0.02407 -0.00531 30 0.03024 -0.03003 -0.07711 -0.04510 -0.00521 -0.01042 31 -0.06221 0.05363 0.06225 0.01415 -0.01721 0.11924 32 0.06836 -0.02041 -0.01835 0.03362 -0.05933 -0.02889 33 -0.03246 0.03377 -0.03090 -0.01430 -0.07764 0.02900 34 0.04213 0.00090 0.04409 -0.00276 -0.03468 0.00813 35 -0.05216 -0.03894 -0.01695 0.00757 -0.03331 -0.02528 36 0.07945 -0.07054 0.02108 -0.02715 0.03312 0.01612 37 -0.07713 0.04196 -0.02289 -0.07197 0.02712 -0.01178 38 0.06226 0.05176 -0.04952 -0.00148 0.07812 0.02025 39 -0.01512 -0.03112 0.08090 0.02962 -0.04268 0.05120 40 0.01207 0.00173 0.06160 0.00622 -0.00908 -0.08123 41 -0.03743 -0.03151 -0.11479 -0.03644 -0.05543 0.00149 42 0.03628 0.05265 0.10445 0.03346 0.00470 0.06131 43 -0.03523 -0.17912 -0.03785 -0.01403 -0.04400 -0.04168 44 0.02263 0.19093 -0.05182 0.01412 0.12263 -0.02106 45 -0.04258 -0.01694 -0.05079 0.02705 -0.07160 -0.00052 46 0.05341 -0.05887 0.09398 0.00991 -0.04378 -0.00345 47 -0.03877 -0.05621 -0.07170 0.00928 0.00776 -0.06221 48 -0.03229 0.02406 0.10199 -0.00737 0.15322 0.08215 49 0.03250 0.18773 -0.01932 0.06341 0.06809 -0.05798 50 -0.02608 -0.25251 -0.05427 0.02627 -0.07745 -0.01959 51 0.07276 0.11504 0.04619 0.05655 0.11686 0.00891 52 -0.07623 0.06055 -0.02073 -0.04505 0.00777 0.03297 53 0.04851 0.01334 -0.02100 -0.00267 -0.03646 0.00654 54 0.04128 0.00807 0.07966 0.00059 -0.03994 0.01573 55 -0.07085 -0.05953 -0.12530 -0.02811 -0.01354 -0.00681 56 0.04791 -0.03143 0.05564 0.00000 0.00000 0.00000 57 -0.00499 -0.03378 -0.02924 0.00834 0.03155 0.01980 58 -0.00795 0.03317 0.05832 -0.01750 0.04228 0.00694 59 -0.03775 0.03814 -0.12899 -0.05258 0.02342 0.00804 60 0.05833 0.07777 0.06078 0.04423 -0.02197 0.08710 61 -0.11845 -0.08541 0.08586 -0.00983 -0.00809 -0.05944 62 0.16058 0.08896 -0.05467 -0.00248 -0.00904 0.00205 63 -0.07717 -0.12937 -0.00895 -0.03494 -0.07321 0.02773 64 -0.02338 0.06761 -0.09248 -0.01940 0.02533 0.05274 65 -0.05008 -0.05204 0.17344 0.04006 -0.02168 0.05759 66 0.04617 -0.00259 -0.00217 0.05345 0.02170 0.05678 67 -0.09152 -0.02788 -0.18261 0.05357 0.01853 -0.08686 68 0.15998 0.05056 0.15198 0.00000 0.00000 0.00000 69 -0.06127 -0.05259 0.02369 -0.03173 0.03921 0.00096 70 0.02864 -0.01107 -0.14288 -0.01525 0.03499 -0.01604 71 0.03320 0.01155 0.03102 0.04029 0.08120 0.05939 72 -0.01798 0.09864 0.11661 -0.01073 0.03148 0.04267 73 0.00179 -0.14076 -0.03026 -0.05719 -0.07523 -0.06733 74 -0.01806 0.01379 -0.03875 0.00000 0.00000 0.00000 75 0.01955 0.07668 0.06839 -0.04941 0.10890 -0.02348 76 0.02886 0.00998 -0.06187 -0.03590 0.04036 -0.01858 77 -0.05476 -0.02650 -0.11735 -0.05014 0.01978 0.03159 78 -0.03080 -0.11998 0.12241 -0.03145 0.01730 0.02521 79 0.04514 0.22139 -0.00810 -0.01949 0.12804 0.03835 80 0.02363 -0.05296 0.03207 0.01403 -0.05343 0.01437 81 -0.07729 -0.06007 -0.00200 0.00000 0.00000 0.00000 82 0.06048 0.04184 -0.05429 0.01145 0.02697 -0.05617 83 -0.08300 -0.06001 0.02500 -0.03433 0.02732 0.01295 84 -0.02205 0.03227 -0.06198 0.09639 0.01426 0.00423 85 0.22528 0.00212 0.08898 0.07922 0.03850 0.01942 86 -0.23098 -0.02022 -0.02834 -0.13436 0.00926 -0.00466 87 0.08016 0.01600 0.00770 0.03329 0.08124 -0.01810 88 0.01943 0.05863 0.04988 0.06843 -0.00557 0.01177 89 -0.02414 -0.10649 0.02087 -0.02057 -0.02906 0.01533 90 -0.02985 0.15971 -0.07423 0.01361 0.05677 -0.05459 91 0.04773 -0.12488 0.00638 0.03976 -0.09000 -0.03842 92 0.06799 0.02092 0.11132 -0.06909 0.04607 0.04282 93 -0.13330 0.01077 -0.14311 -0.09453 -0.01785 -0.07113 94 0.05911 -0.05143 -0.08909 0.02716 -0.00704 0.04724 95 0.02027 -0.00788 0.11878 0.00000 0.00000 0.00000 96 -0.06774 0.08070 -0.02649 -0.02773 -0.03076 -0.00268 97 0.04914 -0.05355 0.01022 0.07208 0.01739 0.07194 98 0.00491 0.02859 -0.06319 0.02497 0.00933 -0.01302 99 -0.04137 -0.06481 0.12817 0.06986 -0.06460 0.07340 100 0.00892 0.11683 -0.11073 -0.02869 -0.01075 -0.01647 101 -0.01721 -0.09557 0.09697 0.07578 -0.03725 0.08411 102 0.06316 0.08272 -0.00282 0.06042 0.04553 -0.03486 103 -0.00102 -0.00915 -0.02858 -0.01039 -0.02810 -0.05827 104 -0.05489 0.03169 -0.04771 -0.03469 0.01630 0.00129 105 -0.05012 -0.06255 0.02946 0.03354 -0.03335 0.05096 106 0.15720 0.03163 0.01034 -0.00477 0.01640 -0.00158 107 -0.03707 -0.04347 0.00813 0.00000 0.00000 0.00000 108 -0.07264 0.01902 -0.00612 -0.00312 0.04273 -0.04826 109 0.01506 -0.00013 -0.03248 0.02304 0.00915 -0.03016 110 0.05906 -0.06066 0.05635 0.05631 0.00014 0.07006 111 -0.09447 -0.00006 0.06415 -0.01963 0.06225 -0.07201 112 0.08433 0.12507 -0.10530 0.10811 0.08969 -0.05442 113 0.04732 -0.17060 -0.01610 0.03876 -0.05941 0.09349 114 -0.08533 0.14112 -0.00730 -0.01094 0.07351 0.00968 115 -0.05553 -0.05972 0.14554 0.01642 -0.01254 0.04556 116 0.18223 0.11449 -0.16939 0.04526 -0.03368 -0.14358 117 -0.12361 -0.06328 0.10574 -0.10587 -0.10713 -0.01312 118 -0.02107 -0.06729 -0.07279 -0.00167 -0.07479 -0.01076 119 0.07820 0.07618 0.06977 0.00000 0.00000 0.00000 120 0.01414 -0.07096 0.00362 0.00372 -0.02285 -0.05458 121 -0.11286 0.03012 -0.00709 -0.05072 0.02006 -0.03407 122 -0.00477 0.05408 -0.07887 0.07030 0.01927 -0.01073 123 0.06026 -0.00362 0.00652 -0.00719 0.00168 -0.00895 124 0.04511 -0.05999 0.07573 -0.01515 -0.05077 0.02784 125 -0.05372 -0.02682 -0.05580 0.01671 0.06157 -0.02241 126 0.01560 0.05834 -0.01601 0.00731 -0.01156 -0.02136 127 -0.02882 -0.05945 0.03658 -0.00689 -0.01780 0.03013 128 0.02348 0.03167 0.04174 0.03853 0.00761 -0.03654 129 0.02143 -0.01541 -0.03531 -0.00807 -0.03713 -0.03816 130 -0.02261 -0.02720 -0.03309 0.00252 0.00000 -0.02665 131 -0.01629 -0.02146 0.07765 -0.02080 -0.01220 0.02261 132 0.07860 0.13527 -0.09742 0.02103 0.11217 -0.07297 133 -0.08113 -0.07929 -0.01959 -0.09338 -0.03005 -0.00726 134 0.03950 0.00510 0.07310 -0.00670 -0.02089 0.12536 135 0.03726 -0.01004 0.00766 -0.01299 -0.04594 0.02159 136 -0.02364 0.03662 0.03087 -0.00142 -0.03866 0.00758 137 -0.03131 -0.02431 -0.02727 -0.01479 -0.03530 -0.06293 138 -0.01343 -0.01716 -0.01227 -0.00793 -0.01827 -0.05948 139 -0.04191 -0.02344 0.00336 0.01344 0.03879 0.05191 140 0.00016 -0.01986 -0.02060 0.04730 0.09696 -0.01139 141 0.04390 0.05077 -0.02817 0.04042 0.04785 0.02550 142 0.00694 -0.04181 0.06677 -0.00464 0.06743 0.01937 143 -0.02529 0.07920 -0.03358 -0.02698 0.02663 -0.03048 144 -0.05855 -0.01871 -0.07544 -0.03762 0.00968 0.02685 145 0.03157 -0.06356 0.04255 0.03487 -0.01735 0.02501 146 0.05047 0.09898 0.01584 0.07569 0.01332 0.03491 147 -0.05167 -0.02839 -0.00283 -0.01250 -0.01536 0.02119 148 0.12125 0.06954 -0.05047 -0.02417 -0.02453 0.04772 149 -0.06977 -0.08086 -0.05172 -0.02200 -0.01993 0.00698 150 -0.02968 0.02955 0.17620 -0.03260 0.05263 0.07481 151 0.00754 -0.01554 -0.05201 0.05806 -0.03602 -0.05553 152 0.06454 0.03604 -0.03528 0.00000 0.00000 0.00000 153 -0.02448 0.00042 -0.01371 -0.01363 -0.08874 0.01381 154 0.00625 0.00671 0.03653 -0.01456 -0.00624 0.02556 155 0.00918 -0.07956 -0.00754 0.00482 -0.05745 0.03158 156 -0.04123 0.15476 -0.04455 -0.05546 0.07625 0.00980 157 -0.00737 -0.13765 0.02484 0.02569 -0.13364 0.06652 158 0.05892 0.15506 0.04000 -0.06887 0.04533 0.01209 159 -0.00116 -0.14986 0.04484 -0.06101 -0.14552 -0.01100 160 -0.03741 0.01164 -0.03033 -0.04362 0.00497 0.00902 161 -0.03566 0.03069 -0.08069 0.02051 -0.02037 -0.01735 162 -0.02317 0.01726 0.05621 0.00067 -0.04691 0.02670 163 0.15915 -0.13935 0.04020 -0.00302 -0.03025 -0.04269 164 -0.17864 0.10139 -0.06915 -0.12632 0.08594 -0.01043 165 0.03055 0.00130 0.04272 0.07564 0.08109 0.03724 166 0.05632 -0.08309 0.05611 0.07357 -0.04349 0.00335 167 -0.01833 -0.04458 -0.10777 0.00000 0.00000 0.00000 168 0.04918 0.20003 0.04058 -0.02325 0.04746 0.03450 169 -0.02188 -0.10950 0.00510 0.01834 -0.02847 0.05725 170 -0.06921 0.07285 0.07468 -0.00209 0.02078 0.03136 171 0.10639 -0.05811 -0.03480 0.05797 -0.01794 -0.10735 172 -0.06823 -0.01776 -0.09199 0.00705 0.00529 -0.02495 173 0.03396 0.09884 0.08576 -0.03231 -0.04341 -0.00192 174 -0.03640 -0.09629 -0.07468 -0.03298 0.02050 -0.06551 175 0.03086 0.00026 0.04176 0.06035 -0.00820 0.03506 176 -0.03691 0.01011 0.01911 0.00597 0.05784 -0.01443 177 0.02038 0.02604 -0.11697 0.05659 -0.07771 0.02082 178 -0.02495 -0.00008 0.10202 -0.04836 -0.04556 0.06384 179 -0.02556 -0.01885 0.03208 0.03676 -0.04026 -0.02981 180 -0.03394 0.02830 -0.06237 0.09317 0.05683 -0.03622 181 0.08574 -0.01389 0.01295 0.11644 0.05611 -0.01989 182 0.03220 -0.01264 0.07730 -0.01284 0.06299 -0.07104 183 0.00485 -0.00705 -0.14702 -0.03566 0.03041 -0.05196 184 -0.00340 -0.05430 0.05348 -0.01853 0.04307 0.05840 185 -0.06502 0.08839 0.02305 -0.02650 0.01568 0.01263 186 -0.02511 0.04277 -0.08714 0.03890 -0.00978 0.06495 187 0.02373 -0.15328 0.12140 0.04785 -0.05532 0.09036 188 -0.01796 0.12698 -0.05138 0.08366 0.09390 -0.00478 189 0.06042 -0.04674 0.05723 -0.04175 -0.00168 0.04025 190 -0.05012 0.01664 -0.04368 -0.00148 0.01683 -0.06016 191 -0.02176 0.05267 0.16510 0.00000 0.00000 0.00000 192 0.06761 -0.04152 -0.10537 0.03064 -0.07114 -0.10245 193 -0.00283 -0.11266 -0.03317 0.03218 0.02427 -0.03032 194 -0.01901 0.16890 -0.04089 -0.02986 0.05547 0.00673 195 0.05448 -0.12163 0.10629 -0.05829 0.00526 -0.01443 196 -0.13594 0.04072 -0.05686 -0.03776 0.07928 -0.05936 197 0.12828 0.03125 -0.05407 0.08605 -0.00392 -0.07247 198 -0.00476 0.00893 0.05422 -0.02404 -0.00822 -0.00328 199 -0.08991 0.02386 -0.09984 0.01205 0.00493 0.02385 200 0.05465 -0.03841 0.05398 0.02990 -0.01222 0.01811 201 -0.00158 0.03791 -0.00802 -0.03508 -0.02514 0.01607 202 -0.02462 -0.09352 0.06341 -0.00329 -0.03820 0.06909 203 0.03763 -0.05808 -0.16041 0.04369 0.01025 -0.02516 204 -0.02348 0.14078 0.19006 -0.04325 0.11050 0.09888 205 0.06581 -0.09518 -0.03750 0.07015 0.03028 0.01233 206 -0.14114 0.04057 -0.01090 -0.05053 0.00957 -0.00937 207 0.16872 -0.04157 -0.09247 0.06297 0.03362 -0.01742 208 -0.10149 0.03625 0.15744 0.03409 0.14146 0.08809 209 0.05576 0.04790 -0.11163 -0.00373 0.02938 -0.04211 210 0.04128 -0.07953 0.02839 0.01492 -0.02583 0.01180 211 -0.08620 0.07526 0.00291 -0.03235 0.03530 0.02191 212 0.10118 0.02090 -0.00169 0.01116 -0.02018 0.03398 213 -0.15602 -0.08154 0.10453 -0.03017 -0.06367 0.04684 214 0.13155 0.09117 -0.06254 0.03751 -0.05247 -0.07011 215 -0.09194 0.01694 -0.02417 -0.00260 -0.02235 -0.01190 216 0.02599 -0.06956 -0.02112 0.01219 -0.08036 0.02891 217 0.00530 -0.11953 0.12398 0.00000 0.00000 0.00000 218 -0.04229 0.08589 -0.16978 0.00183 0.06045 -0.04228 219 0.08519 0.09872 0.14448 0.02493 -0.01434 0.05177 220 -0.05105 -0.16825 -0.11547 -0.07864 -0.10478 -0.06842 221 0.02136 0.12714 -0.00816 -0.01591 0.06954 0.05714 222 0.00173 -0.06242 0.05265 -0.02486 -0.03370 0.03962 223 -0.02237 -0.05072 -0.02824 0.00544 -0.00415 -0.00829 224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Calling the zero-angular momentum subroutine vcm right after adjustment: 1.290537081933336E-017 -7.544713713111742E-019 -4.966169788600077E-018 alpha-carbon coordinates centroid coordinates X Y Z X Y Z D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 VAL( 2) 3.80464 0.00000 0.00000 3.12299 0.22565 -0.22259 LEU( 3) 3.77171 -3.80165 0.00000 3.02576 -5.61176 -0.87776 LEU( 4) 7.57635 -3.80165 0.00000 7.86325 -4.27440 -0.52224 LEU( 5) 10.50327 -1.40392 0.48324 9.96207 -0.05071 2.04944 ASP( 6) 13.96274 -1.37948 -1.10749 13.59244 -1.13041 -3.03907 VAL( 7) 16.31235 -1.03226 1.86207 15.46875 -1.49858 2.96528 THR( 8) 20.01032 -1.12496 2.70272 20.57535 0.22080 2.85549 PRO( 9) 20.58357 -4.26176 4.78752 21.03314 -4.71421 3.53782 LEU( 10) 23.79785 -2.97452 6.41577 24.86188 -4.80475 6.54815 SER( 11) 25.42661 0.39359 7.09180 25.45658 0.69817 8.32804 LEU( 12) 27.58975 2.00983 4.37365 26.60832 1.43010 2.60825 GLY( 13) 30.46683 4.37072 5.13472 30.46683 4.37072 5.13472 ILE( 14) 34.20278 4.96701 4.98461 34.44743 6.76575 4.36518 GLU( 15) 37.31681 4.35741 6.98767 39.58911 2.81595 7.21356 THR( 16) 38.50223 7.30647 9.07114 37.30580 7.94412 9.58513 MET( 17) 41.66993 7.88502 11.14189 42.97690 9.72713 12.29070 GLY( 18) 42.12704 5.21391 13.79187 42.12704 5.21391 13.79187 GLY( 19) 40.86606 2.45482 11.49361 40.86606 2.45482 11.49361 VAL( 20) 37.25125 3.02812 12.48334 36.69841 4.07318 13.35249 MET( 21) 34.23408 2.78062 10.19358 32.17306 1.54803 9.01547 THR( 22) 32.35970 6.03783 9.85862 32.90595 7.37628 9.99033 THR( 23) 28.81729 5.55567 8.58237 27.76268 4.76272 9.18882 LEU( 24) 27.44374 7.71566 5.77660 28.87250 8.57893 4.85467 ILE( 25) 24.21512 5.72977 5.17431 23.64567 5.77583 3.33515 ALA( 26) 22.65128 3.85516 8.08747 22.25227 4.19515 8.63174 LYS( 27) 21.32417 0.31220 8.13430 20.79526 -2.05301 9.99284 ASN( 28) 17.74115 -0.15677 6.94652 17.33855 -1.60446 8.19882 THR( 29) 17.63076 3.08103 5.02287 18.58797 4.18712 5.01293 THR( 30) 15.23236 3.04018 2.09129 13.92188 3.47351 2.50938 ILE( 31) 16.69128 3.89011 -1.31219 17.85577 2.45266 -1.86922 PRO( 32) 17.12969 6.02867 -3.34045 16.08716 6.37692 -4.19869 THR( 33) 19.06164 8.08010 -0.78502 19.41767 7.42803 0.46990 LYS( 34) 21.92474 10.60013 -0.83149 22.81466 12.92282 -2.90311 HIS( 35) 23.98630 11.57644 2.22232 22.19112 10.21051 3.79715 SER( 36) 27.19567 13.58190 2.59672 27.02158 14.24498 1.54827 GLN( 37) 29.75990 14.57445 5.22159 30.25336 13.26667 7.62398 VAL( 38) 32.94672 16.65239 5.10449 33.05279 18.08647 4.82932 PHE( 39) 36.23671 15.13578 6.24151 34.77674 12.58802 6.21742 SER( 40) 39.79667 16.44310 6.30921 40.22725 17.49576 6.87392 THR( 41) 43.43671 15.39146 6.20894 44.15570 16.33534 5.39519 ALA( 42) 45.14245 13.60605 9.09694 45.18195 12.84393 9.15559 GLU( 43) 48.60786 15.06525 8.37295 49.10444 14.54519 8.09767 ASP( 44) 50.11477 18.48340 7.56256 50.63030 19.40939 9.25579 ASN( 45) 50.74077 19.04078 3.85748 52.40175 19.40473 2.79146 GLN( 46) 48.85014 15.81974 3.00375 47.08458 13.89159 4.07389 SER( 47) 48.36331 15.74970 -0.76742 49.31120 15.24249 -1.43615 ALA( 48) 45.76522 12.98966 -1.04150 46.03169 12.47121 -1.54597 VAL( 49) 43.12803 11.10114 0.93775 42.06796 12.08556 1.25862 SER( 50) 42.15031 7.46517 0.43068 43.20428 6.79215 0.57996 ILE( 51) 38.41738 6.70555 0.43033 37.40754 7.96865 -0.00005 HIS( 52) 37.89345 3.13386 1.57971 38.63319 0.71542 2.65974 VAL( 53) 34.20678 2.25637 1.15471 33.35846 2.56819 0.00898 LEU( 54) 32.79615 -0.11723 3.76514 34.38472 0.17720 5.22327 GLN( 55) 29.60774 -2.13071 4.29666 27.87520 -3.76168 2.79246 GLY( 56) 28.84900 -3.51623 7.75555 28.84900 -3.51623 7.75555 GLU( 57) 27.91241 -2.86073 11.39015 25.79901 -2.64319 11.13955 ARG( 58) 31.33161 -3.17958 13.03574 32.27926 -5.85907 14.08727 LYS( 59) 33.22850 -0.26008 14.58581 31.31859 0.24988 15.85077 ARG( 60) 36.55773 -1.52626 13.28830 39.10975 -3.23867 15.21227 ALA( 61) 36.80528 -0.79277 9.56405 37.24213 -0.24843 9.25288 ALA( 62) 38.74020 -4.05088 9.06215 39.39940 -4.22197 9.41219 ASP( 63) 35.81533 -6.11139 10.39877 36.35776 -6.33604 12.28798 ASN( 64) 33.51483 -4.75579 7.71372 32.78184 -3.23428 8.74520 LYS( 65) 33.03381 -5.68001 4.09085 32.51991 -7.02673 1.81131 SER( 66) 35.30354 -3.66413 1.83706 36.47860 -3.51690 1.42560 LEU( 67) 33.44335 -2.46101 -1.23613 31.42756 -2.18110 -0.74937 GLY( 68) 36.52327 -0.86412 -2.78675 36.52327 -0.86412 -2.78675 GLN( 69) 38.74243 2.22092 -2.55230 41.16735 1.60138 -1.20691 PHE( 70) 40.09046 5.13106 -4.56017 37.63092 6.82836 -4.53964 ASN( 71) 42.20725 8.23213 -3.94282 43.92210 7.27875 -3.65380 LEU( 72) 41.54744 11.93405 -4.33468 40.27980 13.55357 -4.06514 ASP( 73) 44.85344 13.77769 -4.93296 45.79531 13.31130 -6.66185 GLY( 74) 45.89344 17.36305 -5.67091 45.89344 17.36305 -5.67091 ILE( 75) 45.13365 18.62348 -2.16929 44.27750 17.52292 -0.85566 ASN( 76) 47.13764 21.85302 -1.74999 46.49011 23.03518 -3.19513 PRO( 77) 49.54602 22.34900 1.19472 50.25138 22.94551 0.12803 ALA( 78) 47.65734 23.10126 4.40084 46.91782 23.08393 4.20992 PRO( 79) 47.74520 22.36391 8.10628 47.53064 23.74430 8.16474 ARG( 80) 46.16404 19.02748 9.02485 45.94715 17.14246 12.20673 GLY( 81) 42.40074 19.27073 9.51540 42.40074 19.27073 9.51540 MET( 82) 41.96977 22.31287 7.30715 42.69090 24.10227 8.12161 PRO( 83) 41.16530 20.81567 3.88480 42.42144 20.23367 4.06937 GLN( 84) 37.47041 20.14498 3.18117 36.26966 22.58276 3.62409 ILE( 85) 36.93505 16.81840 1.45438 38.35649 16.03257 1.18749 GLU( 86) 33.22784 16.31911 0.94516 30.97609 17.54449 -0.08414 VAL( 87) 32.32494 12.64524 0.65656 33.08009 11.57575 1.28338 THR( 88) 28.90980 11.77488 -0.76615 28.21482 12.74599 -1.60143 PHE( 89) 27.18944 8.36563 -0.80833 28.92283 6.59990 0.90236 ASP( 90) 24.37181 8.26623 -3.37603 23.62194 9.17104 -4.97123 ILE( 91) 22.24160 5.15112 -3.93045 22.30046 3.82182 -2.54209 ASP( 92) 19.87046 5.41412 -6.88788 20.86174 4.71930 -8.45969 ALA( 93) 16.59202 3.64934 -7.75145 16.08104 3.91730 -8.24564 ASP( 94) 18.52601 0.83260 -9.45212 18.64246 1.38663 -11.34476 GLY( 95) 20.39633 0.22700 -6.19386 20.39633 0.22700 -6.19386 ILE( 96) 23.77401 1.37793 -7.56155 23.99553 1.46286 -9.45099 LEU( 97) 25.99305 3.15317 -4.98794 26.90929 3.12325 -3.06158 HIS( 98) 27.91614 6.19396 -6.24173 26.30959 6.20218 -8.44021 VAL( 99) 30.62832 7.41630 -3.82538 31.22476 6.64823 -2.72159 SER(100) 32.37036 10.73276 -4.50947 31.55911 11.66222 -4.81999 ALA(101) 35.10253 12.78176 -2.80139 35.72729 12.40039 -2.58833 LYS(102) 35.48718 16.45898 -3.61876 33.38099 18.17135 -5.02514 ASP(103) 38.14140 18.92424 -2.48542 40.00046 19.63280 -2.46238 LYS(104) 36.26277 22.16664 -1.88866 33.75189 21.93608 0.07093 ASN(105) 39.36878 24.35050 -2.40514 41.32239 24.78980 -2.36504 SER(106) 40.38259 22.93913 -5.78571 41.03931 21.87521 -5.63057 GLY(107) 37.05056 21.55219 -6.88250 37.05056 21.55219 -6.88250 LYS(108) 38.71192 18.28238 -7.89293 41.83773 18.33424 -8.53892 GLU(109) 36.58748 15.12799 -7.50576 33.83689 14.75774 -7.87375 GLN(110) 37.07995 11.37458 -7.75430 38.97469 10.91602 -8.73695 LYS(111) 34.36230 8.73868 -7.79077 31.94150 9.86236 -9.21117 ILE(112) 33.78600 5.01883 -7.40928 34.46666 3.70668 -6.18325 THR(113) 30.63539 3.24950 -8.52706 29.92474 3.70284 -9.68803 ILE(114) 29.50896 0.02505 -6.85386 30.24355 0.00348 -5.10530 LYS(115) 26.99092 -2.32108 -8.52571 28.22403 -4.39413 -10.19541 ALA(116) 23.85696 -3.22003 -6.53384 23.15130 -3.13567 -6.79621 SER(117) 24.92097 -6.86798 -6.41057 25.24817 -7.28734 -7.55982 SER(118) 28.21833 -6.05769 -4.69037 28.88916 -5.26949 -5.41124 GLY(119) 28.72995 -6.29196 -0.95638 28.72995 -6.29196 -0.95638 LEU(120) 27.56120 -9.10055 1.30978 28.56219 -8.94722 3.16707 ASN(121) 24.91783 -11.68415 0.40226 25.70245 -13.52106 0.56056 GLU(122) 21.78892 -12.47447 2.45280 21.16521 -12.80645 2.18372 ASP(123) 23.35637 -14.99619 4.83486 23.00672 -16.85929 4.27673 GLU(124) 26.48922 -12.86438 5.27123 28.13129 -13.05869 3.04434 ILE(125) 24.22426 -9.94743 6.18574 23.06644 -9.05316 4.94057 GLN(126) 22.67612 -12.11509 8.89712 22.27756 -12.74576 8.77024 LYS(127) 26.12625 -13.17099 10.10951 29.03377 -13.99544 9.89222 MET(128) 27.25634 -9.50384 10.20272 28.28054 -7.72714 9.43673 VAL(129) 24.31529 -8.46785 12.35715 22.91246 -8.16649 12.08405 ARG(130) 24.97859 -11.48926 14.60176 24.20894 -14.60608 12.53222 ASP(131) 28.67941 -10.71258 15.07111 29.80174 -11.85752 13.91831 ALA(132) 28.06469 -7.00457 15.63778 27.66855 -6.53836 15.18316 GLU(133) 25.73624 -7.91049 18.50776 25.05974 -8.23351 18.41773 ALA(134) 28.11600 -10.56186 19.78164 28.36609 -11.14916 19.36744 ASN(135) 30.92950 -7.97539 19.82722 32.05511 -9.08585 18.64349 ALA(136) 29.04744 -4.89603 21.00810 28.32927 -4.86423 21.24518 GLU(137) 31.30503 -4.47810 24.05085 31.32836 -4.94536 24.65783 ALA(138) 34.59420 -5.11709 22.24262 34.76311 -5.75574 21.86111 ASP(139) 33.49913 -2.55128 19.65396 32.75525 -3.32821 18.00081 ARG(140) 32.68726 -0.01878 22.36204 30.19961 1.30031 25.01766 LYS(141) 36.16838 -0.55560 23.80975 36.36261 -1.81619 26.27966 PHE(142) 37.70691 -0.12144 20.34408 38.35995 -0.05728 17.43995 GLU(143) 35.71251 3.06479 19.77406 34.95330 3.13307 19.75606 GLU(144) 36.82241 4.65291 23.04607 36.43973 3.38956 25.54865 LEU(145) 40.43354 3.59104 22.36910 41.96160 2.18836 22.07667 VAL(146) 40.38883 5.42807 19.03146 39.95472 5.01895 17.69630 GLN(147) 38.70335 8.43256 20.68895 36.83218 9.83240 21.52062 THR(148) 41.56213 8.48705 23.20569 41.79767 7.69093 24.40233 ARG(149) 44.28098 7.96071 20.59307 44.35371 7.34499 20.15487 ASN(150) 42.85963 10.69826 18.36441 41.81599 9.83349 16.89092 GLN(151) 42.56620 13.13388 21.30634 40.30011 12.73435 22.93138 GLY(152) 46.17755 12.38786 22.23137 46.17755 12.38786 22.23137 ASP(153) 47.28108 12.91464 18.61588 47.24025 12.74146 16.63845 HIS(154) 45.58367 16.32795 18.58445 43.90633 18.36180 19.18232 LEU(155) 47.26838 17.18491 21.87763 46.86960 16.98407 23.93661 LEU(156) 50.64685 16.07932 20.58527 51.95517 14.61477 19.83323 HIS(157) 50.25282 17.93618 17.26473 49.53883 18.44472 14.66115 SER(158) 48.81197 21.10145 18.84576 47.57282 21.16983 19.07312 THR(159) 51.33141 21.30423 21.65988 51.45908 20.58165 22.92317 ARG(160) 54.23562 21.02461 19.19328 55.44623 17.20043 18.42844 LYS(161) 52.81654 23.89783 17.11021 52.12735 23.91872 16.78135 GLN(162) 52.35033 25.99669 20.22154 49.89938 25.32583 21.34191 VAL(163) 55.91857 25.36246 21.45354 56.64530 24.18232 21.92986 GLU(164) 57.30815 26.67445 18.16746 57.15264 26.37822 17.48084 GLU(165) 54.97168 29.66300 18.17988 54.21740 29.63276 18.09563 ALA(166) 56.01276 30.45113 21.75104 55.87089 30.01908 22.36079 GLY(167) 59.74892 30.26420 21.09498 59.74892 30.26420 21.09498 ASP(168) 61.70466 32.19838 23.73489 63.26458 32.94850 22.78107 LYS(169) 58.46559 33.08370 25.49153 56.22615 34.60010 23.75079 LEU(170) 58.51200 29.56316 26.91058 57.73227 27.62093 26.73985 PRO(171) 60.81363 29.17371 29.97927 59.61243 29.58015 30.57462 ALA(172) 63.52130 26.49099 29.71006 64.26273 26.59255 29.82558 ASP(173) 62.27861 24.41434 32.68228 62.96228 25.25379 34.36041 ASP(174) 58.80923 24.31591 31.11844 57.76799 25.77437 31.93330 LYS(175) 59.97971 23.42843 27.62002 61.30505 23.88147 25.00363 THR(176) 62.08239 20.58497 28.99327 63.33336 20.55532 29.71952 ALA(177) 59.16903 19.04130 30.88653 58.80800 19.37332 31.46747 ILE(178) 56.77513 19.60956 27.99321 55.99946 21.30642 27.55745 GLU(179) 59.02132 18.06190 25.37177 60.47552 19.80221 23.78182 SER(180) 59.77208 14.98393 27.45751 60.57271 15.09798 28.43435 ALA(181) 56.01922 14.54154 27.93746 55.58322 15.02542 28.31997 LEU(182) 55.47520 14.96354 24.19807 55.14905 16.92581 23.48359 THR(183) 58.01123 12.26327 23.39065 59.45045 12.17812 23.38550 ALA(184) 56.38781 9.97600 25.96111 56.33352 10.12315 26.70677 LEU(185) 52.94314 10.74231 24.52269 51.29760 11.97723 24.21437 GLU(186) 54.04844 9.99828 20.96537 55.45094 10.96528 18.81481 THR(187) 55.39592 6.62437 22.09738 56.56341 6.22586 22.86254 ALA(188) 52.11827 5.83051 23.85596 51.81322 6.24878 24.41070 LEU(189) 50.09495 6.68907 20.75076 49.61144 8.72037 20.52165 LYS(190) 51.99085 3.90552 18.93614 54.53684 5.03272 17.88349 GLY(191) 50.54322 1.28985 21.29541 50.54322 1.28985 21.29541 GLU(192) 47.10742 -0.06725 22.22959 46.67268 -0.98372 20.21104 ASP(193) 47.10585 0.76406 25.93862 47.85355 0.54706 27.76789 LYS(194) 44.40100 3.37401 26.56739 41.35143 4.07678 27.02205 ALA(195) 45.41719 3.99628 30.15758 45.43522 3.47961 30.71997 ALA(196) 49.00873 4.58493 29.04923 49.45682 4.07609 28.70451 ILE(197) 47.91271 7.12253 26.41001 47.09785 6.63970 24.72946 GLU(198) 45.70608 8.85891 28.97262 43.19833 7.68392 29.41071 ALA(199) 48.61299 8.85893 31.44977 49.01070 8.25067 31.66014 LYS(200) 50.85913 10.68569 29.02096 52.68756 8.90603 29.14930 MET(201) 48.12732 13.17192 28.06907 46.20827 12.63673 26.51825 GLN(202) 47.68990 13.80896 31.79388 46.97301 12.60265 34.18221 GLU(203) 51.41285 14.40847 32.33676 53.98697 13.41026 32.02241 LEU(204) 51.38192 16.82276 29.39316 51.36762 17.17726 27.33603 ALA(205) 48.37215 18.62822 30.89704 47.67251 18.33570 31.00530 GLN(206) 50.21626 18.88051 34.21816 49.82684 16.54352 35.71004 VAL(207) 53.40251 20.43603 32.82446 54.35215 19.37314 32.54598 SER(208) 52.02024 22.63045 30.00388 51.74768 21.85175 29.02273 GLN(209) 50.30785 25.31146 32.13815 49.31704 25.59424 34.74171 LYS(210) 52.75548 28.09151 31.22926 54.22405 30.21985 31.36854 LEU(211) 52.67161 27.12292 27.53519 53.02834 25.90595 25.95508 MET(212) 48.87341 27.18003 27.58284 48.35147 25.33810 27.25140 GLU(213) 48.91563 30.66198 29.13810 50.47210 32.22176 30.59022 ILE(214) 51.25779 31.94019 26.41795 53.14113 31.70216 26.47301 ALA(215) 49.47570 30.17676 23.54454 49.40600 29.42351 23.47149 GLN(216) 46.14887 31.49246 24.83771 44.74271 32.56969 26.42661 D (217) 41.90666 28.55440 22.36002 41.90666 28.55440 22.36002 ASN(218) 35.83373 17.10882 12.34057 36.08057 18.99217 12.99709 ARG(219) 36.86647 13.63217 11.07512 35.91679 10.97444 13.17841 LEU(220) 40.25090 12.95692 9.38759 41.35670 14.12239 10.68358 LEU(221) 41.33466 10.62907 6.55367 39.66018 10.62511 5.24850 LEU(222) 44.70963 8.97271 5.94204 45.09347 7.65736 7.52588 THR(223) 46.59523 8.73948 2.61774 47.60869 9.81163 2.43634 GLY(224) 47.30205 5.08731 1.38034 47.30205 5.08731 1.38034 Geometry of the virtual chain. Res d Theta Phi Dsc Alpha Omega D 1 0.000 0.000 0.000 0.000 0.000 0.000 VAL 2 3.805 0.000 0.000 0.752 64.366 160.827 LEU 3 3.802 89.504 0.000 2.146 147.232 -49.102 LEU 4 3.805 89.504 180.000 0.761 145.987 -79.650 LEU 5 3.814 140.115 11.395 2.139 170.754 -143.782 ASP 6 3.808 130.411 -147.350 1.982 153.142 -151.930 VAL 7 3.803 103.635 -130.205 1.465 151.142 -101.647 THR 8 3.793 140.640 172.239 1.468 148.381 -108.295 PRO 9 3.810 106.742 -111.483 1.403 91.890 -105.463 LEU 10 3.826 94.720 -157.436 2.121 162.485 -132.796 SER 11 3.802 137.190 21.985 1.274 163.528 -111.570 LEU 12 3.831 119.304 -85.669 2.101 162.962 -157.877 GLY 13 3.799 123.205 -151.734 0.000 180.000 180.000 ILE 14 3.786 146.851 114.970 1.918 138.447 -86.903 GLU 15 3.752 140.542 -88.030 2.755 152.523 -28.111 THR 16 3.800 115.178 -97.974 1.450 150.173 -99.259 MET 17 3.828 132.212 -172.776 2.534 144.691 -47.340 GLY 18 3.790 111.805 -56.902 0.000 180.000 180.000 GLY 19 3.806 92.794 38.234 0.000 180.000 180.000 VAL 20 3.791 92.788 -87.621 1.467 143.322 -60.954 MET 21 3.796 126.194 143.290 2.675 143.309 -20.759 THR 22 3.773 113.089 -118.080 1.452 172.171 -63.183 THR 23 3.796 112.569 -160.833 1.452 167.551 -48.151 LEU 24 3.798 120.906 -132.878 1.907 148.910 -125.048 ILE 25 3.838 97.232 170.225 1.926 171.779 -163.410 ALA 26 3.801 118.753 29.297 0.756 152.059 -67.654 LYS 27 3.784 127.998 -134.181 3.054 133.324 -45.755 ASN 28 3.804 116.230 -84.882 1.956 140.234 -157.929 THR 29 3.768 94.651 20.664 1.463 164.422 -61.195 THR 30 3.788 113.855 152.239 1.442 147.785 -102.327 ILE 31 3.799 116.600 -123.999 1.932 166.513 80.412 PRO 32 2.980 145.771 -96.357 1.395 144.347 -101.895 THR 33 3.804 90.258 58.984 1.458 142.473 -72.626 LYS 34 3.814 136.826 149.508 3.237 158.671 -37.884 HIS 35 3.812 124.431 -162.645 2.751 154.805 -178.096 SER 36 3.803 132.097 169.410 1.253 156.005 -126.337 GLN 37 3.801 140.800 -172.937 2.779 156.850 -50.530 VAL 38 3.806 133.321 179.297 1.464 169.788 -45.152 PHE 39 3.797 119.881 -123.174 2.937 148.223 -151.994 SER 40 3.793 132.915 177.122 1.270 147.792 -46.605 THR 41 3.790 143.636 -152.950 1.439 149.674 -103.100 ALA 42 3.800 122.778 -70.913 0.765 131.466 -79.446 GLU 43 3.829 94.790 -149.676 0.770 157.207 -80.440 ASP 44 3.822 137.530 46.173 1.998 164.455 -147.746 ASN 45 3.799 113.763 -98.584 2.007 143.090 -73.792 GLN 46 3.831 90.725 8.870 2.825 155.964 -38.381 SER 47 3.803 107.434 170.028 1.266 118.713 -79.163 ALA 48 3.800 99.927 -166.126 0.771 149.139 -86.887 VAL 49 3.800 142.925 20.547 1.482 146.474 -101.824 SER 50 3.799 125.785 -147.856 1.259 160.320 -139.229 ILE 51 3.809 116.298 -135.654 1.673 170.431 168.832 HIS 52 3.788 108.874 -152.738 2.750 150.021 -3.256 VAL 53 3.813 108.471 -172.977 1.459 170.726 -58.232 LEU 54 3.800 115.219 -146.278 2.176 163.094 -153.332 GLN 55 3.808 137.475 -169.635 2.815 152.552 -41.543 GLY 56 3.803 119.122 -164.119 0.000 180.000 180.000 GLU 57 3.810 148.658 68.347 2.139 148.580 -175.667 ARG 58 3.808 100.201 -100.486 3.030 160.426 77.878 LYS 59 3.811 123.955 111.448 2.347 133.477 -161.107 ARG 60 3.791 92.409 -141.120 3.626 178.514 -45.766 ALA 61 3.804 109.139 75.778 0.764 126.256 -74.260 ALA 62 3.822 89.836 -145.134 0.766 132.619 -79.758 ASP 63 3.819 91.504 60.224 1.978 139.971 -139.400 ASN 64 3.787 91.373 58.634 1.979 162.368 -157.463 LYS 65 3.770 132.159 80.491 2.697 137.901 12.370 SER 66 3.781 111.442 -90.289 1.254 149.636 -37.128 LEU 67 3.788 110.985 -136.797 2.093 147.025 -128.302 GLY 68 3.800 93.813 -176.671 0.000 180.000 180.000 GLN 69 3.808 141.976 -77.675 2.842 137.010 -79.530 PHE 70 3.784 142.951 -122.561 2.988 100.672 -85.427 ASN 71 3.805 137.637 175.720 1.983 160.579 -149.139 LEU 72 3.781 133.166 -119.287 2.074 153.369 -20.645 ASP 73 3.832 109.675 -153.816 2.023 117.705 -72.275 GLY 74 3.805 135.997 176.317 0.000 180.000 180.000 ILE 75 3.798 94.543 72.016 1.916 167.670 -109.399 ASN 76 3.824 106.052 159.243 1.976 164.760 -162.056 PRO 77 3.836 121.491 -125.899 1.411 121.566 -136.218 ALA 78 3.796 111.195 -76.201 0.764 142.544 -89.854 PRO 79 3.779 141.063 141.846 1.398 125.474 -134.064 ARG 80 3.805 113.463 -82.743 3.705 119.273 -55.912 GLY 81 3.803 112.725 -85.742 0.000 180.000 180.000 MET 82 3.784 95.098 24.955 2.094 161.628 -132.598 PRO 83 3.821 103.395 92.790 1.397 129.625 -137.667 GLN 84 3.821 115.934 88.374 2.753 156.633 -147.211 ILE 85 3.786 112.023 -137.895 1.646 165.989 -175.607 GLU 86 3.775 108.456 178.442 2.762 153.075 -38.769 VAL 87 3.794 111.839 -155.520 1.452 169.256 -72.412 THR 88 3.801 117.649 -164.040 1.457 169.343 -69.420 PHE 89 3.819 127.833 -169.465 3.008 158.753 153.425 ASP 90 3.813 111.319 -161.804 1.981 152.001 -21.351 ILE 91 3.814 122.127 -179.977 1.923 169.179 -126.313 ASP 92 3.800 113.898 -172.658 1.984 117.387 -83.198 ALA 93 3.822 132.778 -156.167 0.760 128.239 -77.049 ASP 94 3.817 90.389 -88.041 1.976 139.645 -130.163 GLY 95 3.805 89.139 57.212 0.000 180.000 180.000 ILE 96 3.822 94.591 -112.803 1.904 165.173 -104.374 LEU 97 3.834 114.254 145.912 2.133 152.702 -13.611 HIS 98 3.810 116.154 -139.595 2.723 145.161 -176.221 VAL 99 3.833 113.844 -167.746 1.471 170.385 -48.900 SER 100 3.808 119.224 -170.684 1.272 138.007 -80.005 ALA 101 3.818 135.585 -179.956 0.762 154.604 -91.538 LYS 102 3.787 119.817 -161.501 3.057 166.630 -40.552 ASP 103 3.796 129.593 -174.529 1.990 148.894 -26.662 LYS 104 3.795 104.818 -141.447 3.193 150.057 -117.572 ASN 105 3.832 93.697 -155.842 2.003 124.634 -29.504 SER 106 3.801 97.149 52.903 1.260 114.072 -83.503 GLY 107 3.772 99.179 22.308 0.000 180.000 180.000 LYS 108 3.804 90.429 -132.794 3.192 170.949 -114.494 GLU 109 3.823 116.081 147.985 2.800 150.403 -44.764 GLN 110 3.794 137.529 -171.740 2.183 156.230 99.788 LYS 111 3.786 126.602 -169.277 3.023 161.761 -87.129 ILE 112 3.784 142.452 -165.477 1.920 154.054 -47.876 THR 113 3.782 123.848 -163.305 1.435 173.925 -81.646 ILE 114 3.803 120.882 -153.360 1.897 166.755 -151.159 LYS 115 3.826 121.502 -162.003 2.934 147.617 -94.385 ALA 116 3.821 117.148 -124.831 0.758 131.780 -80.316 SER 117 3.802 90.751 -115.569 1.266 116.654 -85.408 SER 118 3.806 93.028 58.228 1.261 156.249 -106.071 GLY 119 3.776 123.439 96.919 0.000 180.000 180.000 LEU 120 3.793 126.507 44.015 2.115 171.281 -167.050 ASN 121 3.806 125.039 -17.008 2.004 117.308 -81.155 GLU 122 3.824 125.506 -126.036 0.756 130.075 -74.743 ASP 123 3.807 97.791 -85.432 1.976 141.161 -111.375 GLU 124 3.814 92.267 42.351 2.774 131.605 -103.565 ILE 125 3.805 88.111 52.978 1.921 136.764 -85.355 GLN 126 3.801 88.665 55.049 0.757 128.322 -76.000 LYS 127 3.806 90.930 47.497 3.030 129.837 -30.176 MET 128 3.838 90.548 49.631 2.189 154.336 -25.714 VAL 129 3.790 92.665 53.183 1.461 142.738 -72.464 ARG 130 3.822 89.030 46.373 3.820 122.087 -96.311 ASP 131 3.810 94.575 51.048 1.975 143.807 -116.424 ALA 132 3.801 93.447 43.938 0.762 127.471 -73.559 GLU 133 3.805 88.806 56.647 0.755 128.481 -76.852 ALA 134 3.784 92.057 42.693 0.761 126.849 -75.756 ASN 135 3.822 89.587 52.935 1.975 138.635 -151.238 ALA 136 3.797 100.815 38.004 0.757 131.091 -74.313 GLU 137 3.812 92.499 121.417 0.766 128.629 -73.259 ALA 138 3.807 96.554 43.752 0.763 126.496 -75.381 ASP 139 3.806 87.783 50.230 1.972 148.760 -119.612 ARG 140 3.796 91.494 50.559 3.870 149.459 -47.648 LYS 141 3.808 88.949 51.940 2.780 156.871 -130.851 PHE 142 3.817 90.416 48.837 2.977 131.483 -16.521 GLU 143 3.802 91.147 49.084 0.762 129.825 -73.041 GLU 144 3.803 93.893 51.751 2.829 119.574 -72.324 LEU 145 3.824 90.420 45.282 2.095 141.985 -37.946 VAL 146 3.810 90.579 56.224 1.462 144.808 -77.012 GLN 147 3.823 90.246 44.656 2.480 151.065 -29.606 THR 148 3.809 88.098 54.487 1.456 139.371 -72.764 ARG 149 3.807 94.622 43.856 0.759 128.145 -74.870 ASN 150 3.805 92.046 48.515 2.002 143.426 -124.427 GLN 151 3.831 92.076 47.794 2.817 135.291 -100.566 GLY 152 3.802 89.389 50.319 0.000 180.000 180.000 ASP 153 3.817 90.979 48.557 1.985 134.290 -31.449 HIS 154 3.812 90.152 53.074 2.703 127.487 -22.628 LEU 155 3.797 89.849 48.536 2.107 151.130 -67.385 LEU 156 3.782 91.948 48.937 2.103 135.300 -39.634 HIS 157 3.825 93.595 46.133 2.747 142.858 -25.947 SER 158 3.820 94.692 43.158 1.262 138.686 -91.597 THR 159 3.783 95.802 45.357 1.461 143.946 -74.888 ARG 160 3.821 91.265 51.678 4.083 143.386 -110.473 LYS 161 3.822 90.837 52.193 0.764 125.635 -71.759 GLN 162 3.782 90.836 48.255 2.777 134.345 -109.439 VAL 163 3.828 93.320 49.604 1.466 139.839 -69.340 GLU 164 3.801 90.306 55.531 0.764 122.939 -71.453 GLU 165 3.794 92.518 45.207 0.760 132.924 -79.101 ALA 166 3.802 89.870 50.150 0.761 130.795 -75.007 GLY 167 3.798 95.561 49.604 0.000 180.000 180.000 ASP 168 3.812 111.104 158.019 1.976 139.384 -126.386 LYS 169 3.790 90.059 1.071 3.216 139.411 -102.499 LEU 170 3.796 86.914 78.134 2.100 157.843 2.941 PRO 171 3.856 113.484 80.989 1.401 127.012 -140.453 ALA 172 3.821 115.966 -123.821 0.757 129.803 -73.813 ASP 173 3.833 95.509 -119.181 1.997 133.671 -110.414 ASP 174 3.807 89.480 53.085 1.969 139.031 -115.885 LYS 175 3.794 95.951 46.283 2.968 141.575 -34.495 THR 176 3.794 90.718 50.265 1.447 142.001 -72.333 ALA 177 3.802 93.432 52.956 0.760 124.542 -72.910 ILE 178 3.798 92.458 42.113 1.916 138.307 -83.232 GLU 179 3.783 95.303 50.118 2.770 149.333 -111.161 SER 180 3.793 93.925 47.479 1.268 134.736 -93.471 ALA 181 3.809 88.196 51.365 0.755 129.750 -78.686 LEU 182 3.802 90.238 48.748 2.114 145.859 -106.913 THR 183 3.791 91.988 52.870 1.442 141.241 -68.960 ALA 184 3.805 89.936 47.894 0.762 126.730 -74.242 LEU 185 3.811 90.561 48.127 2.080 142.843 -38.781 GLU 186 3.799 92.928 50.172 2.744 146.356 -54.989 THR 187 3.805 89.892 52.311 1.452 140.203 -71.288 ALA 188 3.803 91.000 49.989 0.759 126.556 -74.384 LEU 189 3.804 91.938 50.782 2.101 145.973 -115.710 LYS 190 3.826 87.672 60.407 2.977 143.058 -124.709 GLY 191 3.808 91.003 62.727 0.000 180.000 180.000 GLU 192 3.810 137.667 61.919 2.259 144.910 -169.502 ASP 193 3.801 99.306 -120.261 1.988 154.984 -2.796 LYS 194 3.811 108.124 114.317 3.162 134.200 -42.661 ALA 195 3.783 94.507 -171.705 0.764 129.094 -74.323 ALA 196 3.804 90.146 52.104 0.761 129.518 -75.134 ILE 197 3.822 91.902 51.416 1.929 135.871 -84.174 GLU 198 3.801 90.242 47.607 2.804 135.587 -98.522 ALA 199 3.819 89.738 48.228 0.757 126.974 -73.552 LYS 200 3.779 92.036 56.106 2.555 138.690 -164.731 MET 201 3.814 92.854 44.761 2.525 139.841 -89.359 GLN 202 3.804 86.971 51.998 2.770 136.598 -52.839 GLU 203 3.810 93.068 50.817 2.779 133.395 -47.738 LEU 204 3.807 88.950 49.459 2.088 146.049 -44.145 ALA 205 3.818 90.099 50.222 0.766 131.454 -76.275 GLN 206 3.807 89.605 50.477 2.800 138.285 -108.190 VAL 207 3.810 96.491 52.163 1.452 131.179 -99.656 SER 208 3.832 101.620 34.537 1.282 143.635 -121.055 GLN 209 3.831 98.740 70.541 2.800 146.292 -63.020 LYS 210 3.814 95.192 110.680 2.590 151.502 8.740 LEU 211 3.820 91.807 44.557 2.026 141.113 -37.360 MET 212 3.799 90.344 50.640 1.943 147.665 -154.591 GLU 213 3.814 90.445 51.230 2.639 115.521 -43.325 ILE 214 3.810 91.258 51.770 1.899 136.411 -83.275 ALA 215 3.813 95.482 42.242 0.760 127.743 -75.533 GLN 216 3.804 89.576 48.196 2.380 147.752 19.775 D 217 5.724 108.872 -164.593 0.000 180.000 180.000 ASN 218 16.379 153.925 0.000 2.010 91.772 -168.323 ARG 219 3.841 137.249 32.484 3.520 144.620 87.375 LEU 220 3.842 122.729 -54.436 2.064 161.053 -160.164 LEU 221 3.824 133.015 -144.769 2.123 166.937 -153.618 LEU 222 3.809 129.406 -151.085 2.094 160.774 -111.286 THR 223 3.829 127.031 -135.203 1.486 147.459 -97.144 GLY 224 3.920 114.807 -120.050 0.000 180.000 180.000 Potential energy and its components Virtual-chain energies: EVDW= 2.199487E+04 WEIGHT= 1.352790D+00 (SC-SC) EVDW2= 7.829844E+02 WEIGHT= 1.593040D+00 (SC-p) EES= -1.339956E+03 WEIGHT= 1.095840D+00 (p-p) EVDWPP= -5.437736E+02 WEIGHT= 1.137100D-01 (p-p VDW) ESTR= 1.239922E+04 WEIGHT= 1.000000D+00 (stretching) EBE= -3.433539E+02 WEIGHT= 1.138730D+00 (bending) ESC= 2.758162E+02 WEIGHT= 1.625800D-01 (SC local) ETORS= 2.341222E+02 WEIGHT= 3.042368D+00 (torsional) ETORSD= 1.149800E+01 WEIGHT= 1.889640D+00 (double torsional) EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) ECORR4= -1.023075E+03 WEIGHT= 4.621459D-01 (multi-body) ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) EELLO= -1.778137E+02 WEIGHT= 1.929232D-01 (electrostatic-local) ETURN3= 2.530101E+02 WEIGHT= 2.029833D+00 (turns, 3rd order) ETURN4= 3.390650E+00 WEIGHT= 7.136877D-01 (turns, 4th order) ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) EDIHC= 0.000000E+00 (dihedral angle constraints) ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) UCONST= 0.000000E+00 (Constraint energy) ETOT= 4.226752E+04 (total) roznica -7.229772336359019E-013 1 Initial: Kinetic energy 6.16299E+01 Potential energy 4.22675E+04 Total energy 4.23292E+04 Maximum acceleration 5.15834E+03 roznica 5.505313535048018E-005 1 roznica 3.162315116806980E-004 1 roznica 8.105862517950868E-004 1 roznica 1.541598566079383E-003 1 roznica 2.509125847318661E-003 1 roznica 3.706946126981414E-003 1 roznica 5.119062098497551E-003 1 roznica 6.733379010721130E-003 1 roznica 8.575799327352307E-003 1 roznica 1.069197946705014E-002 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ALA 26 14 LEU 10 LYS 27 15 LEU 10 GLN 55 16 LEU 10 GLY 56 17 SER 11 THR 23 18 SER 11 LEU 24 19 SER 11 ILE 25 20 SER 11 ALA 26 21 SER 11 LEU 54 22 SER 11 GLN 55 23 LEU 12 THR 22 24 LEU 12 THR 23 25 LEU 12 LEU 24 26 LEU 12 VAL 53 27 LEU 12 LEU 54 28 GLY 13 MET 21 29 GLY 13 THR 22 30 GLY 13 THR 23 31 GLY 13 HIS 52 32 GLY 13 VAL 53 33 GLY 13 LEU 54 34 ILE 14 VAL 20 35 ILE 14 MET 21 36 ILE 14 ILE 51 37 ILE 14 HIS 52 38 ILE 14 VAL 53 39 GLU 15 MET 17 40 GLU 15 GLY 19 41 GLU 15 VAL 20 42 GLU 15 MET 21 43 THR 16 GLY 18 44 THR 16 GLY 19 45 THR 16 ARG 219 46 THR 16 LEU 220 47 THR 16 LEU 221 48 MET 17 GLY 19 49 GLY 18 VAL 20 50 GLY 19 LYS 59 51 GLY 19 ARG 60 52 GLY 19 ALA 61 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 THR 33 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 PRO 32 ASP 92 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 ILE 85 74 GLN 37 GLU 86 75 VAL 38 GLN 84 76 VAL 38 ILE 85 77 VAL 38 GLU 86 78 PHE 39 PRO 83 79 PHE 39 GLN 84 80 PHE 39 ILE 85 81 PHE 39 ASN 218 82 PHE 39 ARG 219 83 PHE 39 LEU 220 84 SER 40 ARG 80 85 SER 40 GLY 81 86 SER 40 MET 82 87 SER 40 PRO 83 88 SER 40 ARG 219 89 SER 40 LEU 220 90 THR 41 GLU 43 91 THR 41 ARG 80 92 THR 41 LEU 220 93 THR 41 LEU 221 94 ALA 42 ARG 80 95 GLU 43 ASN 45 96 GLU 43 PRO 79 97 GLU 43 ARG 80 98 ASP 44 GLN 46 99 ASP 44 PRO 77 100 ASP 44 ALA 78 101 ASP 44 PRO 79 102 ASN 45 SER 47 103 ASN 45 PRO 77 104 GLN 46 ALA 48 105 GLN 46 ILE 75 106 SER 47 LEU 72 107 SER 47 ASP 73 108 SER 47 GLY 74 109 ALA 48 ASN 71 110 ALA 48 LEU 72 111 ALA 48 LEU 222 112 VAL 49 PHE 70 113 VAL 49 ASN 71 114 VAL 49 LEU 221 115 VAL 49 LEU 222 116 VAL 49 THR 223 117 SER 50 GLN 69 118 SER 50 PHE 70 119 SER 50 ASN 71 120 ILE 51 GLY 68 121 ILE 51 GLN 69 122 HIS 52 LEU 67 123 HIS 52 GLY 68 124 VAL 53 LYS 65 125 VAL 53 SER 66 126 VAL 53 LEU 67 127 LEU 54 ASN 64 128 LEU 54 LYS 65 129 LEU 54 SER 66 130 GLN 55 ASN 64 131 GLY 56 ARG 58 132 GLU 57 LYS 59 133 ARG 58 ARG 60 134 LYS 59 ALA 61 135 ARG 60 ALA 62 136 ARG 60 ASP 63 137 ALA 61 ASP 63 138 ALA 62 ASN 64 139 LYS 65 LEU 67 140 SER 66 GLY 68 141 LEU 72 GLY 74 142 ASP 73 ILE 75 143 ILE 75 PRO 77 144 ALA 78 ARG 80 145 PRO 79 GLY 81 146 ARG 80 MET 82 147 GLY 81 PRO 83 148 GLN 84 GLU 86 149 GLN 84 LYS 102 150 GLN 84 ASP 103 151 ILE 85 ALA 101 152 ILE 85 LYS 102 153 GLU 86 SER 100 154 GLU 86 ALA 101 155 VAL 87 VAL 99 156 VAL 87 SER 100 157 THR 88 HIS 98 158 THR 88 VAL 99 159 PHE 89 LEU 97 160 PHE 89 HIS 98 161 ASP 90 ILE 96 162 ASP 90 LEU 97 163 ILE 91 ALA 93 164 ILE 91 ASP 94 165 ILE 91 GLY 95 166 ILE 91 ILE 96 167 ILE 91 LEU 97 168 ASP 92 ASP 94 169 ASP 92 GLY 95 170 ALA 93 GLY 95 171 ASP 94 ILE 96 172 GLY 95 LYS 115 173 ILE 96 THR 113 174 ILE 96 ILE 114 175 ILE 96 LYS 115 176 LEU 97 ILE 112 177 LEU 97 THR 113 178 HIS 98 LYS 111 179 HIS 98 ILE 112 180 HIS 98 THR 113 181 VAL 99 GLN 110 182 VAL 99 LYS 111 183 SER 100 GLU 109 184 SER 100 GLN 110 185 ALA 101 LYS 108 186 ALA 101 GLU 109 187 LYS 102 LYS 104 188 LYS 102 SER 106 189 LYS 102 GLY 107 190 LYS 102 LYS 108 191 ASP 103 ASN 105 192 ASP 103 SER 106 193 ASP 103 GLY 107 194 LYS 104 SER 106 195 ASN 105 GLY 107 196 SER 106 LYS 108 197 ILE 114 ALA 116 198 ILE 114 SER 117 199 LYS 115 SER 117 200 ALA 116 SER 118 201 LEU 120 GLU 122 202 LEU 120 ASP 123 203 LEU 120 GLU 124 204 ASN 121 ASP 123 205 ASN 121 GLU 124 206 GLU 122 GLU 124 207 GLU 122 ILE 125 208 ASP 123 ILE 125 209 ASP 123 GLN 126 210 ASP 123 LYS 127 211 GLU 124 GLN 126 212 GLU 124 LYS 127 213 ILE 125 LYS 127 214 ILE 125 MET 128 215 GLN 126 MET 128 216 GLN 126 VAL 129 217 LYS 127 VAL 129 218 LYS 127 ARG 130 219 MET 128 ARG 130 220 MET 128 ASP 131 221 VAL 129 ASP 131 222 VAL 129 ALA 132 223 ARG 130 ALA 132 224 ARG 130 GLU 133 225 ARG 130 ALA 134 226 ASP 131 GLU 133 227 ASP 131 ALA 134 228 ASP 131 ASN 135 229 ALA 132 ALA 134 230 ALA 132 ASN 135 231 GLU 133 ASN 135 232 ALA 134 ALA 136 233 ASN 135 GLU 137 234 ASN 135 ALA 138 235 ALA 136 ALA 138 236 ALA 136 ASP 139 237 GLU 137 ASP 139 238 GLU 137 ARG 140 239 ALA 138 ARG 140 240 ALA 138 LYS 141 241 ASP 139 LYS 141 242 ASP 139 PHE 142 243 ARG 140 PHE 142 244 ARG 140 GLU 143 245 LYS 141 GLU 143 246 LYS 141 GLU 144 247 PHE 142 GLU 144 248 PHE 142 LEU 145 249 GLU 143 LEU 145 250 GLU 143 VAL 146 251 GLU 144 VAL 146 252 GLU 144 GLN 147 253 LEU 145 GLN 147 254 LEU 145 THR 148 255 LEU 145 ARG 149 256 VAL 146 THR 148 257 VAL 146 ARG 149 258 VAL 146 ASN 150 259 GLN 147 ARG 149 260 GLN 147 ASN 150 261 THR 148 ASN 150 262 THR 148 GLN 151 263 ARG 149 GLN 151 264 ARG 149 GLY 152 265 ASN 150 GLY 152 266 ASN 150 ASP 153 267 GLN 151 ASP 153 268 GLN 151 HIS 154 269 GLY 152 HIS 154 270 GLY 152 LEU 155 271 GLY 152 LEU 156 272 ASP 153 LEU 155 273 ASP 153 LEU 156 274 ASP 153 HIS 157 275 HIS 154 LEU 156 276 HIS 154 HIS 157 277 HIS 154 SER 158 278 LEU 155 HIS 157 279 LEU 155 SER 158 280 LEU 155 THR 159 281 LEU 156 SER 158 282 LEU 156 THR 159 283 HIS 157 THR 159 284 HIS 157 ARG 160 285 SER 158 ARG 160 286 SER 158 LYS 161 287 THR 159 LYS 161 288 THR 159 GLN 162 289 ARG 160 GLN 162 290 ARG 160 VAL 163 291 LYS 161 VAL 163 292 LYS 161 GLU 164 293 GLN 162 GLU 164 294 GLN 162 GLU 165 295 VAL 163 GLU 165 296 VAL 163 ALA 166 297 GLU 164 ALA 166 298 GLU 165 GLY 167 299 ALA 166 ASP 168 300 ALA 166 LYS 169 301 GLY 167 LYS 169 302 ASP 168 LEU 170 303 LEU 170 ALA 172 304 LEU 170 ASP 174 305 PRO 171 ASP 173 306 PRO 171 ASP 174 307 ALA 172 ASP 174 308 ALA 172 LYS 175 309 ASP 173 LYS 175 310 ASP 173 THR 176 311 ASP 174 THR 176 312 ASP 174 ALA 177 313 ASP 174 ILE 178 314 LYS 175 ALA 177 315 LYS 175 ILE 178 316 THR 176 ILE 178 317 THR 176 GLU 179 318 ALA 177 GLU 179 319 ALA 177 SER 180 320 ILE 178 SER 180 321 ILE 178 ALA 181 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 SER 180 ALA 184 327 ALA 181 THR 183 328 ALA 181 ALA 184 329 ALA 181 LEU 185 330 LEU 182 ALA 184 331 LEU 182 LEU 185 332 THR 183 LEU 185 333 THR 183 GLU 186 334 ALA 184 GLU 186 335 ALA 184 THR 187 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 196 GLU 198 354 ALA 196 ALA 199 355 ILE 197 ALA 199 356 ILE 197 LYS 200 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 LYS 200 LEU 204 364 MET 201 GLU 203 365 MET 201 LEU 204 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLU 203 ALA 205 369 GLU 203 GLN 206 370 LEU 204 GLN 206 371 LEU 204 VAL 207 372 ALA 205 VAL 207 373 ALA 205 SER 208 374 GLN 206 SER 208 375 VAL 207 GLN 209 376 SER 208 LYS 210 377 SER 208 LEU 211 378 GLN 209 LEU 211 379 GLN 209 MET 212 380 LYS 210 MET 212 381 LYS 210 GLU 213 382 LEU 211 GLU 213 383 LEU 211 ILE 214 384 LEU 211 ALA 215 385 MET 212 ILE 214 386 MET 212 ALA 215 387 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 GLN 84 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 LYS102 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -206.239435580453 VDW energy between peptide-group centers: -423.667763879641 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.49868 2 VAL 7 ASN 28 -0.62477 3 VAL 7 THR 29 -0.57198 4 THR 8 LYS 27 -0.38224 5 PRO 9 LYS 27 -0.43899 6 LEU 10 ALA 26 -0.43872 7 LEU 10 GLN 55 -0.39054 8 LEU 10 GLY 56 -0.30934 9 SER 11 ILE 25 -0.54016 10 SER 11 GLN 55 -0.57517 11 LEU 12 THR 23 -0.71673 12 LEU 12 LEU 24 -0.54795 13 LEU 12 LEU 54 -0.45657 14 GLY 13 THR 22 -0.50830 15 GLY 13 VAL 53 -0.67778 16 ILE 14 MET 21 -0.48648 17 ILE 14 HIS 52 -0.41809 18 GLU 15 VAL 20 -0.40834 19 THR 16 GLY 18 -0.50920 20 THR 16 LEU 220 -0.46060 21 GLY 19 ARG 60 -0.51570 22 VAL 20 LYS 59 -0.53629 23 VAL 20 ARG 60 -0.96978 24 PRO 32 ILE 91 -0.44777 25 THR 33 ASP 90 -0.56815 26 LYS 34 PHE 89 -0.51120 27 HIS 35 THR 88 -0.54245 28 SER 36 VAL 87 -0.53060 29 GLN 37 GLU 86 -0.64429 30 VAL 38 GLN 84 -0.46462 31 VAL 38 ILE 85 -0.92116 32 PHE 39 GLN 84 -0.66034 33 PHE 39 ARG 219 -0.50426 34 SER 40 LEU 220 -0.56153 35 THR 41 ARG 80 -0.36993 36 THR 41 LEU 220 -0.67992 37 GLU 43 ASN 45 -0.63874 38 GLU 43 PRO 79 -0.35387 39 ASP 44 ALA 78 -0.42950 40 SER 47 ASP 73 -0.46781 41 SER 47 GLY 74 -0.32110 42 ALA 48 LEU 72 -0.62784 43 VAL 49 ASN 71 -0.53610 44 VAL 49 LEU 222 -0.38845 45 SER 50 PHE 70 -0.47779 46 ILE 51 GLN 69 -0.43185 47 HIS 52 GLY 68 -0.51704 48 VAL 53 SER 66 -0.49594 49 LEU 54 ASN 64 -0.34313 50 LEU 54 LYS 65 -0.56285 51 GLN 55 ASN 64 -0.49779 52 ARG 60 ALA 62 -0.87676 53 ALA 61 ASP 63 -0.85491 54 PRO 79 GLY 81 -0.52396 55 ILE 85 ALA 101 -0.32568 56 ILE 85 LYS 102 -0.34757 57 GLU 86 ALA 101 -0.47865 58 VAL 87 SER 100 -0.46159 59 THR 88 VAL 99 -0.44524 60 PHE 89 HIS 98 -0.53768 61 ASP 90 LEU 97 -0.66194 62 ILE 91 GLY 95 -0.42512 63 ILE 91 ILE 96 -0.39805 64 ASP 92 ASP 94 -1.01167 65 ILE 96 ILE 114 -0.41807 66 LEU 97 THR 113 -0.52719 67 HIS 98 ILE 112 -0.47492 68 VAL 99 LYS 111 -0.51327 69 SER 100 GLN 110 -0.47665 70 ALA 101 GLU 109 -0.45012 71 LYS 102 GLY 107 -0.34532 72 LYS 102 LYS 108 -0.50652 73 ASP 103 ASN 105 -0.67731 74 ASP 103 SER 106 -0.45216 75 LYS 104 SER 106 -0.89542 76 LYS 115 SER 117 -0.84398 77 LEU 120 GLU 124 -0.31787 78 ASN 121 ASP 123 -0.91355 79 ASN 121 GLU 124 -0.44334 80 GLU 122 GLU 124 -1.09921 81 GLU 122 ILE 125 -0.40201 82 ASP 123 ILE 125 -1.17092 83 ASP 123 GLN 126 -0.49925 84 GLU 124 GLN 126 -1.28817 85 GLU 124 LYS 127 -0.56818 86 ILE 125 LYS 127 -1.22967 87 ILE 125 MET 128 -0.40861 88 GLN 126 MET 128 -0.93466 89 GLN 126 VAL 129 -0.44837 90 LYS 127 VAL 129 -1.30770 91 LYS 127 ARG 130 -0.48471 92 MET 128 ARG 130 -0.90359 93 MET 128 ASP 131 -0.39358 94 VAL 129 ASP 131 -0.95163 95 VAL 129 ALA 132 -0.35000 96 ARG 130 ALA 132 -0.88571 97 ARG 130 GLU 133 -0.46670 98 ASP 131 GLU 133 -1.35747 99 ASP 131 ALA 134 -0.55509 100 ALA 132 ALA 134 -1.07290 101 ALA 132 ASN 135 -0.51109 102 GLU 133 ASN 135 -0.93772 103 ASN 135 GLU 137 -0.90821 104 ASN 135 ALA 138 -0.41020 105 ALA 136 ALA 138 -0.97596 106 ALA 136 ASP 139 -0.46912 107 GLU 137 ASP 139 -1.25107 108 GLU 137 ARG 140 -0.47970 109 ALA 138 ARG 140 -1.11413 110 ALA 138 LYS 141 -0.50476 111 ASP 139 LYS 141 -1.24592 112 ASP 139 PHE 142 -0.50972 113 ARG 140 PHE 142 -1.05179 114 ARG 140 GLU 143 -0.39952 115 LYS 141 GLU 143 -0.93517 116 LYS 141 GLU 144 -0.42379 117 PHE 142 GLU 144 -1.08492 118 PHE 142 LEU 145 -0.41527 119 GLU 143 LEU 145 -0.99409 120 GLU 143 VAL 146 -0.46222 121 GLU 144 VAL 146 -1.25755 122 GLU 144 GLN 147 -0.51919 123 LEU 145 GLN 147 -1.11885 124 LEU 145 THR 148 -0.49782 125 VAL 146 THR 148 -1.13879 126 VAL 146 ARG 149 -0.47952 127 GLN 147 ARG 149 -0.91351 128 GLN 147 ASN 150 -0.42912 129 THR 148 ASN 150 -1.05974 130 THR 148 GLN 151 -0.46596 131 ARG 149 GLN 151 -1.10278 132 ARG 149 GLY 152 -0.51476 133 ASN 150 GLY 152 -1.18738 134 ASN 150 ASP 153 -0.44189 135 GLN 151 ASP 153 -1.01336 136 GLN 151 HIS 154 -0.44929 137 GLY 152 HIS 154 -1.19814 138 GLY 152 LEU 155 -0.53569 139 ASP 153 LEU 155 -1.13220 140 ASP 153 LEU 156 -0.50015 141 HIS 154 LEU 156 -1.02642 142 HIS 154 HIS 157 -0.49004 143 LEU 155 HIS 157 -0.90730 144 LEU 155 SER 158 -0.42553 145 LEU 156 SER 158 -0.82062 146 LEU 156 THR 159 -0.34133 147 HIS 157 THR 159 -0.87765 148 HIS 157 ARG 160 -0.33144 149 SER 158 ARG 160 -0.97615 150 SER 158 LYS 161 -0.43234 151 THR 159 LYS 161 -1.11412 152 THR 159 GLN 162 -0.45873 153 ARG 160 GLN 162 -1.03033 154 ARG 160 VAL 163 -0.32878 155 LYS 161 VAL 163 -0.87961 156 LYS 161 GLU 164 -0.40323 157 GLN 162 GLU 164 -1.14943 158 GLN 162 GLU 165 -0.50777 159 VAL 163 GLU 165 -1.08877 160 VAL 163 ALA 166 -0.42913 161 GLU 164 ALA 166 -0.98996 162 ALA 166 ASP 168 -0.76497 163 ALA 166 LYS 169 -0.36343 164 GLY 167 LYS 169 -0.67654 165 PRO 171 ASP 173 -0.86605 166 PRO 171 ASP 174 -0.38993 167 ALA 172 ASP 174 -1.00106 168 ALA 172 LYS 175 -0.39202 169 ASP 173 LYS 175 -0.87338 170 ASP 173 THR 176 -0.33981 171 ASP 174 THR 176 -0.93834 172 ASP 174 ALA 177 -0.42526 173 LYS 175 ALA 177 -1.02920 174 LYS 175 ILE 178 -0.43675 175 THR 176 ILE 178 -0.80814 176 THR 176 GLU 179 -0.34212 177 ALA 177 GLU 179 -0.89580 178 ALA 177 SER 180 -0.39975 179 ILE 178 SER 180 -1.09689 180 ILE 178 ALA 181 -0.54115 181 GLU 179 ALA 181 -1.28121 182 GLU 179 LEU 182 -0.46411 183 SER 180 LEU 182 -1.01802 184 SER 180 THR 183 -0.43750 185 ALA 181 THR 183 -1.14691 186 ALA 181 ALA 184 -0.55479 187 LEU 182 ALA 184 -1.20728 188 LEU 182 LEU 185 -0.48075 189 THR 183 LEU 185 -1.00138 190 THR 183 GLU 186 -0.38057 191 ALA 184 GLU 186 -1.00138 192 ALA 184 THR 187 -0.42296 193 LEU 185 THR 187 -1.13742 194 LEU 185 ALA 188 -0.44014 195 GLU 186 ALA 188 -1.01514 196 GLU 186 LEU 189 -0.30712 197 THR 187 LEU 189 -0.95466 198 ALA 188 LYS 190 -0.90770 199 ASP 193 ALA 195 -0.95249 200 ASP 193 ALA 196 -0.37532 201 LYS 194 ALA 196 -1.04531 202 LYS 194 ILE 197 -0.45852 203 ALA 195 ILE 197 -1.10782 204 ALA 195 GLU 198 -0.55750 205 ALA 196 GLU 198 -1.25123 206 ALA 196 ALA 199 -0.39238 207 ILE 197 ALA 199 -0.88390 208 ILE 197 LYS 200 -0.38695 209 GLU 198 LYS 200 -1.10397 210 GLU 198 MET 201 -0.48148 211 ALA 199 MET 201 -1.06514 212 ALA 199 GLN 202 -0.48332 213 LYS 200 GLN 202 -1.22072 214 LYS 200 GLU 203 -0.49113 215 MET 201 GLU 203 -1.08746 216 MET 201 LEU 204 -0.50900 217 GLN 202 LEU 204 -1.19811 218 GLN 202 ALA 205 -0.50563 219 GLU 203 ALA 205 -1.16626 220 GLU 203 GLN 206 -0.38982 221 LEU 204 GLN 206 -0.86397 222 LEU 204 VAL 207 -0.37227 223 ALA 205 VAL 207 -0.70308 224 SER 208 LYS 210 -0.94927 225 SER 208 LEU 211 -0.44568 226 GLN 209 LEU 211 -1.01983 227 GLN 209 MET 212 -0.42947 228 LYS 210 MET 212 -1.13949 229 LYS 210 GLU 213 -0.42585 230 LEU 211 GLU 213 -1.05185 231 LEU 211 ILE 214 -0.49588 232 MET 212 ILE 214 -1.03553 233 MET 212 ALA 215 -0.48312 234 GLU 213 ALA 215 -0.96525 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.49868 2 VAL 7 ASN 28 -0.62477 3 PRO 9 LYS 27 -0.43899 4 LEU 10 ALA 26 -0.43872 5 LEU 10 GLY 56 -0.30934 6 SER 11 ILE 25 -0.54016 7 SER 11 GLN 55 -0.57517 8 LEU 12 THR 23 -0.71673 9 LEU 12 LEU 54 -0.45657 10 GLY 13 THR 22 -0.50830 11 GLY 13 VAL 53 -0.67778 12 ILE 14 MET 21 -0.48648 13 ILE 14 HIS 52 -0.41809 14 GLU 15 VAL 20 -0.40834 15 THR 16 GLY 18 -0.50920 16 THR 16 LEU 220 -0.46060 17 VAL 20 ARG 60 -0.96978 18 PRO 32 ILE 91 -0.44777 19 THR 33 ASP 90 -0.56815 20 LYS 34 PHE 89 -0.51120 21 HIS 35 THR 88 -0.54245 22 SER 36 VAL 87 -0.53060 23 GLN 37 GLU 86 -0.64429 24 VAL 38 ILE 85 -0.92116 25 PHE 39 GLN 84 -0.66034 26 PHE 39 ARG 219 -0.50426 27 THR 41 ARG 80 -0.36993 28 THR 41 LEU 220 -0.67992 29 GLU 43 ASN 45 -0.63874 30 GLU 43 PRO 79 -0.35387 31 ASP 44 ALA 78 -0.42950 32 SER 47 ASP 73 -0.46781 33 ALA 48 LEU 72 -0.62784 34 VAL 49 ASN 71 -0.53610 35 VAL 49 LEU 222 -0.38845 36 SER 50 PHE 70 -0.47779 37 ILE 51 GLN 69 -0.43185 38 HIS 52 GLY 68 -0.51704 39 VAL 53 SER 66 -0.49594 40 LEU 54 LYS 65 -0.56285 41 GLN 55 ASN 64 -0.49779 42 ARG 60 ALA 62 -0.87676 43 ALA 61 ASP 63 -0.85491 44 PRO 79 GLY 81 -0.52396 45 ILE 85 LYS 102 -0.34757 46 GLU 86 ALA 101 -0.47865 47 VAL 87 SER 100 -0.46159 48 THR 88 VAL 99 -0.44524 49 PHE 89 HIS 98 -0.53768 50 ASP 90 LEU 97 -0.66194 51 ILE 91 GLY 95 -0.42512 52 ASP 92 ASP 94 -1.01167 53 ILE 96 ILE 114 -0.41807 54 LEU 97 THR 113 -0.52719 55 HIS 98 ILE 112 -0.47492 56 VAL 99 LYS 111 -0.51327 57 SER 100 GLN 110 -0.47665 58 ALA 101 GLU 109 -0.45012 59 LYS 102 LYS 108 -0.50652 60 ASP 103 ASN 105 -0.67731 61 ASP 103 SER 106 -0.45216 62 LYS 104 SER 106 -0.89542 63 LYS 115 SER 117 -0.84398 64 LEU 120 GLU 124 -0.31787 65 ASN 121 ASP 123 -0.91355 66 ASN 121 GLU 124 -0.44334 67 GLU 122 GLU 124 -1.09921 68 GLU 122 ILE 125 -0.40201 69 ASP 123 ILE 125 -1.17092 70 ASP 123 GLN 126 -0.49925 71 GLU 124 GLN 126 -1.28817 72 GLU 124 LYS 127 -0.56818 73 ILE 125 LYS 127 -1.22967 74 ILE 125 MET 128 -0.40861 75 GLN 126 MET 128 -0.93466 76 GLN 126 VAL 129 -0.44837 77 LYS 127 VAL 129 -1.30770 78 LYS 127 ARG 130 -0.48471 79 MET 128 ARG 130 -0.90359 80 MET 128 ASP 131 -0.39358 81 VAL 129 ASP 131 -0.95163 82 VAL 129 ALA 132 -0.35000 83 ARG 130 ALA 132 -0.88571 84 ARG 130 GLU 133 -0.46670 85 ASP 131 GLU 133 -1.35747 86 ASP 131 ALA 134 -0.55509 87 ALA 132 ALA 134 -1.07290 88 ALA 132 ASN 135 -0.51109 89 GLU 133 ASN 135 -0.93772 90 ASN 135 GLU 137 -0.90821 91 ASN 135 ALA 138 -0.41020 92 ALA 136 ALA 138 -0.97596 93 ALA 136 ASP 139 -0.46912 94 GLU 137 ASP 139 -1.25107 95 GLU 137 ARG 140 -0.47970 96 ALA 138 ARG 140 -1.11413 97 ALA 138 LYS 141 -0.50476 98 ASP 139 LYS 141 -1.24592 99 ASP 139 PHE 142 -0.50972 100 ARG 140 PHE 142 -1.05179 101 ARG 140 GLU 143 -0.39952 102 LYS 141 GLU 143 -0.93517 103 LYS 141 GLU 144 -0.42379 104 PHE 142 GLU 144 -1.08492 105 PHE 142 LEU 145 -0.41527 106 GLU 143 LEU 145 -0.99409 107 GLU 143 VAL 146 -0.46222 108 GLU 144 VAL 146 -1.25755 109 GLU 144 GLN 147 -0.51919 110 LEU 145 GLN 147 -1.11885 111 LEU 145 THR 148 -0.49782 112 VAL 146 THR 148 -1.13879 113 VAL 146 ARG 149 -0.47952 114 GLN 147 ARG 149 -0.91351 115 GLN 147 ASN 150 -0.42912 116 THR 148 ASN 150 -1.05974 117 THR 148 GLN 151 -0.46596 118 ARG 149 GLN 151 -1.10278 119 ARG 149 GLY 152 -0.51476 120 ASN 150 GLY 152 -1.18738 121 ASN 150 ASP 153 -0.44189 122 GLN 151 ASP 153 -1.01336 123 GLN 151 HIS 154 -0.44929 124 GLY 152 HIS 154 -1.19814 125 GLY 152 LEU 155 -0.53569 126 ASP 153 LEU 155 -1.13220 127 ASP 153 LEU 156 -0.50015 128 HIS 154 LEU 156 -1.02642 129 HIS 154 HIS 157 -0.49004 130 LEU 155 HIS 157 -0.90730 131 LEU 155 SER 158 -0.42553 132 LEU 156 SER 158 -0.82062 133 LEU 156 THR 159 -0.34133 134 HIS 157 THR 159 -0.87765 135 HIS 157 ARG 160 -0.33144 136 SER 158 ARG 160 -0.97615 137 SER 158 LYS 161 -0.43234 138 THR 159 LYS 161 -1.11412 139 THR 159 GLN 162 -0.45873 140 ARG 160 GLN 162 -1.03033 141 ARG 160 VAL 163 -0.32878 142 LYS 161 VAL 163 -0.87961 143 LYS 161 GLU 164 -0.40323 144 GLN 162 GLU 164 -1.14943 145 GLN 162 GLU 165 -0.50777 146 VAL 163 GLU 165 -1.08877 147 VAL 163 ALA 166 -0.42913 148 GLU 164 ALA 166 -0.98996 149 ALA 166 ASP 168 -0.76497 150 ALA 166 LYS 169 -0.36343 151 GLY 167 LYS 169 -0.67654 152 PRO 171 ASP 173 -0.86605 153 PRO 171 ASP 174 -0.38993 154 ALA 172 ASP 174 -1.00106 155 ALA 172 LYS 175 -0.39202 156 ASP 173 LYS 175 -0.87338 157 ASP 173 THR 176 -0.33981 158 ASP 174 THR 176 -0.93834 159 ASP 174 ALA 177 -0.42526 160 LYS 175 ALA 177 -1.02920 161 LYS 175 ILE 178 -0.43675 162 THR 176 ILE 178 -0.80814 163 THR 176 GLU 179 -0.34212 164 ALA 177 GLU 179 -0.89580 165 ALA 177 SER 180 -0.39975 166 ILE 178 SER 180 -1.09689 167 ILE 178 ALA 181 -0.54115 168 GLU 179 ALA 181 -1.28121 169 GLU 179 LEU 182 -0.46411 170 SER 180 LEU 182 -1.01802 171 SER 180 THR 183 -0.43750 172 ALA 181 THR 183 -1.14691 173 ALA 181 ALA 184 -0.55479 174 LEU 182 ALA 184 -1.20728 175 LEU 182 LEU 185 -0.48075 176 THR 183 LEU 185 -1.00138 177 THR 183 GLU 186 -0.38057 178 ALA 184 GLU 186 -1.00138 179 ALA 184 THR 187 -0.42296 180 LEU 185 THR 187 -1.13742 181 LEU 185 ALA 188 -0.44014 182 GLU 186 ALA 188 -1.01514 183 GLU 186 LEU 189 -0.30712 184 THR 187 LEU 189 -0.95466 185 ALA 188 LYS 190 -0.90770 186 ASP 193 ALA 195 -0.95249 187 ASP 193 ALA 196 -0.37532 188 LYS 194 ALA 196 -1.04531 189 LYS 194 ILE 197 -0.45852 190 ALA 195 ILE 197 -1.10782 191 ALA 195 GLU 198 -0.55750 192 ALA 196 GLU 198 -1.25123 193 ALA 196 ALA 199 -0.39238 194 ILE 197 ALA 199 -0.88390 195 ILE 197 LYS 200 -0.38695 196 GLU 198 LYS 200 -1.10397 197 GLU 198 MET 201 -0.48148 198 ALA 199 MET 201 -1.06514 199 ALA 199 GLN 202 -0.48332 200 LYS 200 GLN 202 -1.22072 201 LYS 200 GLU 203 -0.49113 202 MET 201 GLU 203 -1.08746 203 MET 201 LEU 204 -0.50900 204 GLN 202 LEU 204 -1.19811 205 GLN 202 ALA 205 -0.50563 206 GLU 203 ALA 205 -1.16626 207 GLU 203 GLN 206 -0.38982 208 LEU 204 GLN 206 -0.86397 209 LEU 204 VAL 207 -0.37227 210 ALA 205 VAL 207 -0.70308 211 SER 208 LYS 210 -0.94927 212 SER 208 LEU 211 -0.44568 213 GLN 209 LEU 211 -1.01983 214 GLN 209 MET 212 -0.42947 215 LYS 210 MET 212 -1.13949 216 LYS 210 GLU 213 -0.42585 217 LEU 211 GLU 213 -1.05185 218 LEU 211 ILE 214 -0.49588 219 MET 212 ILE 214 -1.03553 220 MET 212 ALA 215 -0.48312 221 GLU 213 ALA 215 -0.96525 Helix 1 121 135 Helix 2 136 166 Helix 3 171 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 14 56 51 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 39 91 83 antiparallel beta 5 46 52 73 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 84 90 102 96 antiparallel beta 8 95 102 114 107 UNRES seq: beta 9 12 28 25 beta 10 15 57 52 beta 12 16 24 20 beta 32 40 92 84 beta 47 53 74 68 beta 53 56 67 64 beta 85 91 103 97 beta 96 103 115 108 helix 122 136 helix 137 167 helix 172 191 helix 194 209 helix 210 216 roznica 1.310255447855235E-002 1 roznica 1.578263384752265E-002 1 roznica 1.870517995558885E-002 1 roznica 2.191080780229449E-002 1 roznica 2.544207507546670E-002 1 roznica 2.930622368809255E-002 1 roznica 3.350086460955604E-002 1 roznica 3.802164714227807E-002 1 roznica 4.286186952128634E-002 1 roznica 4.801386148748810E-002 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ALA 26 14 LEU 10 LYS 27 15 LEU 10 GLN 55 16 LEU 10 GLY 56 17 SER 11 THR 23 18 SER 11 LEU 24 19 SER 11 ILE 25 20 SER 11 ALA 26 21 SER 11 LEU 54 22 SER 11 GLN 55 23 SER 11 GLY 56 24 LEU 12 THR 22 25 LEU 12 THR 23 26 LEU 12 LEU 24 27 LEU 12 VAL 53 28 LEU 12 LEU 54 29 LEU 12 GLN 55 30 GLY 13 MET 21 31 GLY 13 THR 22 32 GLY 13 THR 23 33 GLY 13 HIS 52 34 GLY 13 VAL 53 35 GLY 13 LEU 54 36 ILE 14 VAL 20 37 ILE 14 MET 21 38 ILE 14 ILE 51 39 ILE 14 HIS 52 40 ILE 14 VAL 53 41 GLU 15 GLY 19 42 GLU 15 VAL 20 43 GLU 15 MET 21 44 THR 16 GLY 18 45 THR 16 GLY 19 46 THR 16 ARG 219 47 THR 16 LEU 220 48 THR 16 LEU 221 49 MET 17 GLY 19 50 GLY 19 LYS 59 51 GLY 19 ARG 60 52 GLY 19 ALA 61 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 THR 33 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 PRO 32 ASP 92 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 ILE 85 74 GLN 37 GLU 86 75 VAL 38 GLN 84 76 VAL 38 ILE 85 77 VAL 38 GLU 86 78 PHE 39 PRO 83 79 PHE 39 GLN 84 80 PHE 39 ILE 85 81 PHE 39 ASN 218 82 PHE 39 ARG 219 83 PHE 39 LEU 220 84 SER 40 ALA 42 85 SER 40 ARG 80 86 SER 40 GLY 81 87 SER 40 MET 82 88 SER 40 PRO 83 89 SER 40 ARG 219 90 SER 40 LEU 220 91 THR 41 GLU 43 92 THR 41 ARG 80 93 THR 41 LEU 220 94 THR 41 LEU 221 95 ALA 42 ARG 80 96 GLU 43 ASN 45 97 GLU 43 PRO 79 98 GLU 43 ARG 80 99 ASP 44 GLN 46 100 ASP 44 PRO 77 101 ASP 44 ALA 78 102 ASP 44 PRO 79 103 ASN 45 SER 47 104 ASN 45 PRO 77 105 GLN 46 ALA 48 106 GLN 46 ILE 75 107 SER 47 LEU 72 108 SER 47 ASP 73 109 SER 47 GLY 74 110 SER 47 ILE 75 111 ALA 48 ASN 71 112 ALA 48 LEU 72 113 ALA 48 LEU 222 114 ALA 48 THR 223 115 VAL 49 PHE 70 116 VAL 49 ASN 71 117 VAL 49 LEU 222 118 VAL 49 THR 223 119 SER 50 GLN 69 120 SER 50 PHE 70 121 SER 50 ASN 71 122 ILE 51 GLY 68 123 ILE 51 GLN 69 124 HIS 52 LEU 67 125 HIS 52 GLY 68 126 VAL 53 LYS 65 127 VAL 53 SER 66 128 VAL 53 LEU 67 129 LEU 54 ASN 64 130 LEU 54 LYS 65 131 LEU 54 SER 66 132 GLN 55 ASN 64 133 GLU 57 LYS 59 134 ARG 58 ARG 60 135 LYS 59 ALA 61 136 ARG 60 ALA 62 137 ARG 60 ASP 63 138 ALA 61 ASP 63 139 ALA 62 ASN 64 140 LYS 65 LEU 67 141 SER 66 GLY 68 142 LEU 72 GLY 74 143 ASP 73 ILE 75 144 ILE 75 PRO 77 145 ALA 78 ARG 80 146 PRO 79 GLY 81 147 ARG 80 MET 82 148 GLY 81 PRO 83 149 GLN 84 GLU 86 150 GLN 84 LYS 102 151 GLN 84 ASP 103 152 ILE 85 VAL 87 153 ILE 85 ALA 101 154 ILE 85 LYS 102 155 GLU 86 SER 100 156 GLU 86 ALA 101 157 VAL 87 VAL 99 158 VAL 87 SER 100 159 THR 88 HIS 98 160 THR 88 VAL 99 161 PHE 89 LEU 97 162 PHE 89 HIS 98 163 ASP 90 ILE 96 164 ASP 90 LEU 97 165 ILE 91 ALA 93 166 ILE 91 ASP 94 167 ILE 91 GLY 95 168 ILE 91 ILE 96 169 ILE 91 LEU 97 170 ASP 92 ASP 94 171 ASP 92 GLY 95 172 ALA 93 GLY 95 173 ASP 94 ILE 96 174 GLY 95 LYS 115 175 ILE 96 THR 113 176 ILE 96 ILE 114 177 ILE 96 LYS 115 178 LEU 97 ILE 112 179 LEU 97 THR 113 180 HIS 98 LYS 111 181 HIS 98 ILE 112 182 HIS 98 THR 113 183 VAL 99 GLN 110 184 VAL 99 LYS 111 185 SER 100 GLU 109 186 SER 100 GLN 110 187 ALA 101 LYS 108 188 ALA 101 GLU 109 189 LYS 102 LYS 104 190 LYS 102 SER 106 191 LYS 102 GLY 107 192 LYS 102 LYS 108 193 ASP 103 ASN 105 194 ASP 103 SER 106 195 ASP 103 GLY 107 196 LYS 104 SER 106 197 ASN 105 GLY 107 198 SER 106 LYS 108 199 ILE 114 ALA 116 200 ILE 114 SER 117 201 LYS 115 SER 117 202 ALA 116 SER 118 203 LEU 120 GLU 122 204 LEU 120 ASP 123 205 LEU 120 GLU 124 206 ASN 121 ASP 123 207 ASN 121 GLU 124 208 GLU 122 GLU 124 209 GLU 122 ILE 125 210 ASP 123 ILE 125 211 ASP 123 GLN 126 212 ASP 123 LYS 127 213 GLU 124 GLN 126 214 GLU 124 LYS 127 215 ILE 125 LYS 127 216 ILE 125 MET 128 217 GLN 126 MET 128 218 GLN 126 VAL 129 219 GLN 126 ARG 130 220 LYS 127 VAL 129 221 LYS 127 ARG 130 222 MET 128 ARG 130 223 MET 128 ASP 131 224 VAL 129 ASP 131 225 VAL 129 ALA 132 226 ARG 130 ALA 132 227 ARG 130 GLU 133 228 ARG 130 ALA 134 229 ASP 131 GLU 133 230 ASP 131 ALA 134 231 ASP 131 ASN 135 232 ALA 132 ALA 134 233 ALA 132 ASN 135 234 GLU 133 ASN 135 235 ALA 134 ALA 136 236 ASN 135 GLU 137 237 ASN 135 ALA 138 238 ALA 136 ALA 138 239 ALA 136 ASP 139 240 GLU 137 ASP 139 241 GLU 137 ARG 140 242 ALA 138 ARG 140 243 ALA 138 LYS 141 244 ASP 139 LYS 141 245 ASP 139 PHE 142 246 ARG 140 PHE 142 247 ARG 140 GLU 143 248 LYS 141 GLU 143 249 LYS 141 GLU 144 250 PHE 142 GLU 144 251 PHE 142 LEU 145 252 GLU 143 LEU 145 253 GLU 143 VAL 146 254 GLU 143 GLN 147 255 GLU 144 VAL 146 256 GLU 144 GLN 147 257 LEU 145 GLN 147 258 LEU 145 THR 148 259 LEU 145 ARG 149 260 VAL 146 THR 148 261 VAL 146 ARG 149 262 VAL 146 ASN 150 263 GLN 147 ARG 149 264 GLN 147 ASN 150 265 THR 148 ASN 150 266 THR 148 GLN 151 267 THR 148 GLY 152 268 ARG 149 GLN 151 269 ARG 149 GLY 152 270 ASN 150 GLY 152 271 ASN 150 ASP 153 272 GLN 151 ASP 153 273 GLN 151 HIS 154 274 GLY 152 HIS 154 275 GLY 152 LEU 155 276 GLY 152 LEU 156 277 ASP 153 LEU 155 278 ASP 153 LEU 156 279 ASP 153 HIS 157 280 HIS 154 LEU 156 281 HIS 154 HIS 157 282 HIS 154 SER 158 283 LEU 155 HIS 157 284 LEU 155 SER 158 285 LEU 155 THR 159 286 LEU 156 SER 158 287 LEU 156 THR 159 288 HIS 157 THR 159 289 HIS 157 ARG 160 290 SER 158 ARG 160 291 SER 158 LYS 161 292 THR 159 LYS 161 293 THR 159 GLN 162 294 ARG 160 GLN 162 295 ARG 160 VAL 163 296 LYS 161 VAL 163 297 LYS 161 GLU 164 298 GLN 162 GLU 164 299 GLN 162 GLU 165 300 VAL 163 GLU 165 301 VAL 163 ALA 166 302 GLU 164 ALA 166 303 GLU 165 GLY 167 304 ALA 166 ASP 168 305 ALA 166 LYS 169 306 GLY 167 LYS 169 307 ASP 168 LEU 170 308 LEU 170 ALA 172 309 LEU 170 ASP 174 310 PRO 171 ASP 173 311 PRO 171 ASP 174 312 ALA 172 ASP 174 313 ALA 172 LYS 175 314 ASP 173 LYS 175 315 ASP 173 THR 176 316 ASP 174 THR 176 317 ASP 174 ALA 177 318 LYS 175 ALA 177 319 LYS 175 ILE 178 320 LYS 175 GLU 179 321 THR 176 ILE 178 322 THR 176 GLU 179 323 ALA 177 GLU 179 324 ALA 177 SER 180 325 ALA 177 ALA 181 326 ILE 178 SER 180 327 ILE 178 ALA 181 328 ILE 178 LEU 182 329 GLU 179 ALA 181 330 GLU 179 LEU 182 331 SER 180 LEU 182 332 SER 180 THR 183 333 SER 180 ALA 184 334 ALA 181 THR 183 335 ALA 181 ALA 184 336 ALA 181 LEU 185 337 LEU 182 ALA 184 338 LEU 182 LEU 185 339 THR 183 LEU 185 340 THR 183 GLU 186 341 ALA 184 GLU 186 342 ALA 184 THR 187 343 LEU 185 THR 187 344 LEU 185 ALA 188 345 GLU 186 ALA 188 346 GLU 186 LEU 189 347 THR 187 LEU 189 348 THR 187 LYS 190 349 ALA 188 LYS 190 350 LEU 189 GLY 191 351 GLY 191 ASP 193 352 GLU 192 LYS 194 353 ASP 193 ALA 195 354 ASP 193 ALA 196 355 LYS 194 ALA 196 356 LYS 194 ILE 197 357 LYS 194 GLU 198 358 ALA 195 ILE 197 359 ALA 195 GLU 198 360 ALA 196 GLU 198 361 ALA 196 ALA 199 362 ILE 197 ALA 199 363 ILE 197 LYS 200 364 GLU 198 LYS 200 365 GLU 198 MET 201 366 ALA 199 MET 201 367 ALA 199 GLN 202 368 LYS 200 GLN 202 369 LYS 200 GLU 203 370 LYS 200 LEU 204 371 MET 201 GLU 203 372 MET 201 LEU 204 373 GLN 202 LEU 204 374 GLN 202 ALA 205 375 GLU 203 ALA 205 376 GLU 203 GLN 206 377 LEU 204 GLN 206 378 LEU 204 VAL 207 379 ALA 205 VAL 207 380 ALA 205 SER 208 381 GLN 206 SER 208 382 VAL 207 GLN 209 383 SER 208 LYS 210 384 SER 208 LEU 211 385 GLN 209 LEU 211 386 GLN 209 MET 212 387 LYS 210 MET 212 388 LYS 210 GLU 213 389 LEU 211 GLU 213 390 LEU 211 ILE 214 391 LEU 211 ALA 215 392 MET 212 ILE 214 393 MET 212 ALA 215 394 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 GLN 84 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 LYS102 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -206.570097069716 VDW energy between peptide-group centers: -421.313001458919 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.53779 2 VAL 7 ASN 28 -0.62723 3 VAL 7 THR 29 -0.56772 4 THR 8 LYS 27 -0.37936 5 PRO 9 LYS 27 -0.43443 6 LEU 10 ALA 26 -0.43263 7 LEU 10 GLN 55 -0.42658 8 LEU 10 GLY 56 -0.33961 9 SER 11 ILE 25 -0.53784 10 SER 11 GLN 55 -0.71424 11 LEU 12 THR 23 -0.72877 12 LEU 12 LEU 24 -0.56039 13 LEU 12 LEU 54 -0.43153 14 GLY 13 THR 22 -0.41259 15 GLY 13 VAL 53 -0.77207 16 ILE 14 MET 21 -0.41752 17 ILE 14 HIS 52 -0.52628 18 GLU 15 VAL 20 -0.40852 19 THR 16 GLY 18 -0.50719 20 THR 16 LEU 220 -0.51165 21 GLY 19 ARG 60 -0.51183 22 VAL 20 LYS 59 -0.53525 23 VAL 20 ARG 60 -0.94486 24 PRO 32 ILE 91 -0.44841 25 THR 33 ASP 90 -0.57973 26 LYS 34 PHE 89 -0.51305 27 HIS 35 THR 88 -0.52449 28 SER 36 VAL 87 -0.58346 29 GLN 37 ILE 85 -0.30578 30 GLN 37 GLU 86 -0.65135 31 VAL 38 GLN 84 -0.52242 32 VAL 38 ILE 85 -0.91359 33 PHE 39 GLN 84 -0.85081 34 PHE 39 ARG 219 -0.51056 35 SER 40 LEU 220 -0.45892 36 THR 41 ARG 80 -0.36748 37 THR 41 LEU 220 -0.59453 38 GLU 43 ASN 45 -0.60918 39 GLU 43 PRO 79 -0.41383 40 ASP 44 ALA 78 -0.42157 41 SER 47 ASP 73 -0.46596 42 SER 47 GLY 74 -0.34266 43 ALA 48 LEU 72 -0.64067 44 VAL 49 ASN 71 -0.51802 45 VAL 49 LEU 222 -0.42050 46 VAL 49 THR 223 -0.40471 47 SER 50 PHE 70 -0.42431 48 ILE 51 GLN 69 -0.41313 49 HIS 52 GLY 68 -0.51290 50 VAL 53 SER 66 -0.48084 51 LEU 54 ASN 64 -0.35917 52 LEU 54 LYS 65 -0.58166 53 GLN 55 ASN 64 -0.42185 54 ARG 60 ALA 62 -0.90695 55 ALA 61 ASP 63 -0.87415 56 PRO 79 GLY 81 -0.53122 57 GLU 86 ALA 101 -0.45570 58 VAL 87 SER 100 -0.43896 59 THR 88 VAL 99 -0.44839 60 PHE 89 HIS 98 -0.53019 61 ASP 90 LEU 97 -0.66117 62 ILE 91 GLY 95 -0.42610 63 ILE 91 ILE 96 -0.40396 64 ASP 92 ASP 94 -1.02372 65 ILE 96 ILE 114 -0.39961 66 LEU 97 THR 113 -0.51659 67 HIS 98 ILE 112 -0.48750 68 VAL 99 LYS 111 -0.51843 69 SER 100 GLN 110 -0.47256 70 ALA 101 GLU 109 -0.44947 71 LYS 102 GLY 107 -0.40132 72 LYS 102 LYS 108 -0.56467 73 ASP 103 ASN 105 -0.75264 74 ASP 103 SER 106 -0.51054 75 LYS 104 SER 106 -0.87232 76 LYS 115 SER 117 -0.85825 77 LEU 120 GLU 124 -0.32978 78 ASN 121 ASP 123 -0.97042 79 ASN 121 GLU 124 -0.47841 80 GLU 122 GLU 124 -1.19240 81 GLU 122 ILE 125 -0.39930 82 ASP 123 ILE 125 -1.04399 83 ASP 123 GLN 126 -0.46303 84 GLU 124 GLN 126 -1.29168 85 GLU 124 LYS 127 -0.58942 86 ILE 125 LYS 127 -1.37193 87 ILE 125 MET 128 -0.43940 88 GLN 126 MET 128 -0.98965 89 GLN 126 VAL 129 -0.49152 90 LYS 127 VAL 129 -1.41104 91 LYS 127 ARG 130 -0.48787 92 MET 128 ARG 130 -0.83954 93 MET 128 ASP 131 -0.37224 94 VAL 129 ASP 131 -0.96262 95 VAL 129 ALA 132 -0.32179 96 ARG 130 ALA 132 -0.78384 97 ARG 130 GLU 133 -0.42567 98 ASP 131 GLU 133 -1.39526 99 ASP 131 ALA 134 -0.55638 100 ALA 132 ALA 134 -1.09838 101 ALA 132 ASN 135 -0.53649 102 GLU 133 ASN 135 -1.02069 103 ASN 135 GLU 137 -0.93548 104 ASN 135 ALA 138 -0.41498 105 ALA 136 ALA 138 -0.99412 106 ALA 136 ASP 139 -0.50063 107 GLU 137 ASP 139 -1.37618 108 GLU 137 ARG 140 -0.51872 109 ALA 138 ARG 140 -1.07064 110 ALA 138 LYS 141 -0.51045 111 ASP 139 LYS 141 -1.24640 112 ASP 139 PHE 142 -0.46132 113 ARG 140 PHE 142 -0.91131 114 ARG 140 GLU 143 -0.38825 115 LYS 141 GLU 143 -0.98194 116 LYS 141 GLU 144 -0.42621 117 PHE 142 GLU 144 -1.07957 118 PHE 142 LEU 145 -0.43801 119 GLU 143 LEU 145 -1.07973 120 GLU 143 VAL 146 -0.48578 121 GLU 144 VAL 146 -1.21414 122 GLU 144 GLN 147 -0.51128 123 LEU 145 GLN 147 -1.12489 124 LEU 145 THR 148 -0.44504 125 VAL 146 THR 148 -1.03152 126 VAL 146 ARG 149 -0.45501 127 GLN 147 ARG 149 -0.93431 128 GLN 147 ASN 150 -0.44142 129 THR 148 ASN 150 -1.11306 130 THR 148 GLN 151 -0.50530 131 ARG 149 GLN 151 -1.22557 132 ARG 149 GLY 152 -0.55954 133 ASN 150 GLY 152 -1.14265 134 ASN 150 ASP 153 -0.42395 135 GLN 151 ASP 153 -0.97193 136 GLN 151 HIS 154 -0.43564 137 GLY 152 HIS 154 -1.17033 138 GLY 152 LEU 155 -0.53920 139 ASP 153 LEU 155 -1.12758 140 ASP 153 LEU 156 -0.50057 141 HIS 154 LEU 156 -0.99729 142 HIS 154 HIS 157 -0.48339 143 LEU 155 HIS 157 -0.87636 144 LEU 155 SER 158 -0.43109 145 LEU 156 SER 158 -0.83820 146 LEU 156 THR 159 -0.36505 147 HIS 157 THR 159 -0.91229 148 HIS 157 ARG 160 -0.30705 149 SER 158 ARG 160 -0.88093 150 SER 158 LYS 161 -0.41378 151 THR 159 LYS 161 -1.10196 152 THR 159 GLN 162 -0.43971 153 ARG 160 GLN 162 -1.02501 154 ARG 160 VAL 163 -0.31616 155 LYS 161 VAL 163 -0.90673 156 LYS 161 GLU 164 -0.38587 157 GLN 162 GLU 164 -1.08471 158 GLN 162 GLU 165 -0.47948 159 VAL 163 GLU 165 -1.12570 160 VAL 163 ALA 166 -0.45081 161 GLU 164 ALA 166 -1.12956 162 ALA 166 ASP 168 -0.77641 163 ALA 166 LYS 169 -0.36911 164 GLY 167 LYS 169 -0.66764 165 PRO 171 ASP 173 -0.88179 166 PRO 171 ASP 174 -0.39698 167 ALA 172 ASP 174 -0.99266 168 ALA 172 LYS 175 -0.38504 169 ASP 173 LYS 175 -0.83161 170 ASP 173 THR 176 -0.33586 171 ASP 174 THR 176 -0.93294 172 ASP 174 ALA 177 -0.38751 173 LYS 175 ALA 177 -0.94445 174 LYS 175 ILE 178 -0.40851 175 THR 176 ILE 178 -0.75020 176 THR 176 GLU 179 -0.34602 177 ALA 177 GLU 179 -0.94266 178 ALA 177 SER 180 -0.42672 179 ILE 178 SER 180 -1.13746 180 ILE 178 ALA 181 -0.58693 181 GLU 179 ALA 181 -1.24424 182 GLU 179 LEU 182 -0.45433 183 SER 180 LEU 182 -1.01754 184 SER 180 THR 183 -0.43557 185 ALA 181 THR 183 -1.12915 186 ALA 181 ALA 184 -0.54895 187 LEU 182 ALA 184 -1.19872 188 LEU 182 LEU 185 -0.48142 189 THR 183 LEU 185 -0.99948 190 THR 183 GLU 186 -0.38064 191 ALA 184 GLU 186 -0.99050 192 ALA 184 THR 187 -0.42397 193 LEU 185 THR 187 -1.12663 194 LEU 185 ALA 188 -0.43739 195 GLU 186 ALA 188 -0.99274 196 GLU 186 LEU 189 -0.31171 197 THR 187 LEU 189 -0.97356 198 ALA 188 LYS 190 -0.90864 199 ASP 193 ALA 195 -0.96562 200 ASP 193 ALA 196 -0.37429 201 LYS 194 ALA 196 -1.02180 202 LYS 194 ILE 197 -0.46176 203 ALA 195 ILE 197 -1.10948 204 ALA 195 GLU 198 -0.56926 205 ALA 196 GLU 198 -1.27400 206 ALA 196 ALA 199 -0.36887 207 ILE 197 ALA 199 -0.79225 208 ILE 197 LYS 200 -0.36129 209 GLU 198 LYS 200 -1.08813 210 GLU 198 MET 201 -0.46086 211 ALA 199 MET 201 -0.97723 212 ALA 199 GLN 202 -0.51140 213 LYS 200 GLN 202 -1.32382 214 LYS 200 GLU 203 -0.53583 215 MET 201 GLU 203 -1.06196 216 MET 201 LEU 204 -0.51208 217 GLN 202 LEU 204 -1.13901 218 GLN 202 ALA 205 -0.50654 219 GLU 203 ALA 205 -1.17064 220 GLU 203 GLN 206 -0.39380 221 LEU 204 GLN 206 -0.87081 222 LEU 204 VAL 207 -0.37935 223 ALA 205 VAL 207 -0.68895 224 SER 208 LYS 210 -0.92901 225 SER 208 LEU 211 -0.42901 226 GLN 209 LEU 211 -0.97313 227 GLN 209 MET 212 -0.42402 228 LYS 210 MET 212 -1.17780 229 LYS 210 GLU 213 -0.43780 230 LEU 211 GLU 213 -1.06800 231 LEU 211 ILE 214 -0.51153 232 MET 212 ILE 214 -1.05442 233 MET 212 ALA 215 -0.48169 234 GLU 213 ALA 215 -0.94768 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.53779 2 VAL 7 ASN 28 -0.62723 3 PRO 9 LYS 27 -0.43443 4 LEU 10 ALA 26 -0.43263 5 LEU 10 GLY 56 -0.33961 6 SER 11 ILE 25 -0.53784 7 SER 11 GLN 55 -0.71424 8 LEU 12 THR 23 -0.72877 9 LEU 12 LEU 54 -0.43153 10 GLY 13 THR 22 -0.41259 11 GLY 13 VAL 53 -0.77207 12 ILE 14 MET 21 -0.41752 13 ILE 14 HIS 52 -0.52628 14 GLU 15 VAL 20 -0.40852 15 THR 16 GLY 18 -0.50719 16 THR 16 LEU 220 -0.51165 17 VAL 20 ARG 60 -0.94486 18 PRO 32 ILE 91 -0.44841 19 THR 33 ASP 90 -0.57973 20 LYS 34 PHE 89 -0.51305 21 HIS 35 THR 88 -0.52449 22 SER 36 VAL 87 -0.58346 23 GLN 37 GLU 86 -0.65135 24 VAL 38 ILE 85 -0.91359 25 PHE 39 GLN 84 -0.85081 26 PHE 39 ARG 219 -0.51056 27 THR 41 ARG 80 -0.36748 28 THR 41 LEU 220 -0.59453 29 GLU 43 ASN 45 -0.60918 30 GLU 43 PRO 79 -0.41383 31 ASP 44 ALA 78 -0.42157 32 SER 47 ASP 73 -0.46596 33 ALA 48 LEU 72 -0.64067 34 VAL 49 ASN 71 -0.51802 35 VAL 49 LEU 222 -0.42050 36 SER 50 PHE 70 -0.42431 37 ILE 51 GLN 69 -0.41313 38 HIS 52 GLY 68 -0.51290 39 VAL 53 SER 66 -0.48084 40 LEU 54 LYS 65 -0.58166 41 GLN 55 ASN 64 -0.42185 42 ARG 60 ALA 62 -0.90695 43 ALA 61 ASP 63 -0.87415 44 PRO 79 GLY 81 -0.53122 45 GLU 86 ALA 101 -0.45570 46 VAL 87 SER 100 -0.43896 47 THR 88 VAL 99 -0.44839 48 PHE 89 HIS 98 -0.53019 49 ASP 90 LEU 97 -0.66117 50 ILE 91 GLY 95 -0.42610 51 ASP 92 ASP 94 -1.02372 52 ILE 96 ILE 114 -0.39961 53 LEU 97 THR 113 -0.51659 54 HIS 98 ILE 112 -0.48750 55 VAL 99 LYS 111 -0.51843 56 SER 100 GLN 110 -0.47256 57 ALA 101 GLU 109 -0.44947 58 LYS 102 LYS 108 -0.56467 59 ASP 103 ASN 105 -0.75264 60 ASP 103 SER 106 -0.51054 61 LYS 104 SER 106 -0.87232 62 LYS 115 SER 117 -0.85825 63 LEU 120 GLU 124 -0.32978 64 ASN 121 ASP 123 -0.97042 65 ASN 121 GLU 124 -0.47841 66 GLU 122 GLU 124 -1.19240 67 GLU 122 ILE 125 -0.39930 68 ASP 123 ILE 125 -1.04399 69 ASP 123 GLN 126 -0.46303 70 GLU 124 GLN 126 -1.29168 71 GLU 124 LYS 127 -0.58942 72 ILE 125 LYS 127 -1.37193 73 ILE 125 MET 128 -0.43940 74 GLN 126 MET 128 -0.98965 75 GLN 126 VAL 129 -0.49152 76 LYS 127 VAL 129 -1.41104 77 LYS 127 ARG 130 -0.48787 78 MET 128 ARG 130 -0.83954 79 MET 128 ASP 131 -0.37224 80 VAL 129 ASP 131 -0.96262 81 VAL 129 ALA 132 -0.32179 82 ARG 130 ALA 132 -0.78384 83 ARG 130 GLU 133 -0.42567 84 ASP 131 GLU 133 -1.39526 85 ASP 131 ALA 134 -0.55638 86 ALA 132 ALA 134 -1.09838 87 ALA 132 ASN 135 -0.53649 88 GLU 133 ASN 135 -1.02069 89 ASN 135 GLU 137 -0.93548 90 ASN 135 ALA 138 -0.41498 91 ALA 136 ALA 138 -0.99412 92 ALA 136 ASP 139 -0.50063 93 GLU 137 ASP 139 -1.37618 94 GLU 137 ARG 140 -0.51872 95 ALA 138 ARG 140 -1.07064 96 ALA 138 LYS 141 -0.51045 97 ASP 139 LYS 141 -1.24640 98 ASP 139 PHE 142 -0.46132 99 ARG 140 PHE 142 -0.91131 100 ARG 140 GLU 143 -0.38825 101 LYS 141 GLU 143 -0.98194 102 LYS 141 GLU 144 -0.42621 103 PHE 142 GLU 144 -1.07957 104 PHE 142 LEU 145 -0.43801 105 GLU 143 LEU 145 -1.07973 106 GLU 143 VAL 146 -0.48578 107 GLU 144 VAL 146 -1.21414 108 GLU 144 GLN 147 -0.51128 109 LEU 145 GLN 147 -1.12489 110 LEU 145 THR 148 -0.44504 111 VAL 146 THR 148 -1.03152 112 VAL 146 ARG 149 -0.45501 113 GLN 147 ARG 149 -0.93431 114 GLN 147 ASN 150 -0.44142 115 THR 148 ASN 150 -1.11306 116 THR 148 GLN 151 -0.50530 117 ARG 149 GLN 151 -1.22557 118 ARG 149 GLY 152 -0.55954 119 ASN 150 GLY 152 -1.14265 120 ASN 150 ASP 153 -0.42395 121 GLN 151 ASP 153 -0.97193 122 GLN 151 HIS 154 -0.43564 123 GLY 152 HIS 154 -1.17033 124 GLY 152 LEU 155 -0.53920 125 ASP 153 LEU 155 -1.12758 126 ASP 153 LEU 156 -0.50057 127 HIS 154 LEU 156 -0.99729 128 HIS 154 HIS 157 -0.48339 129 LEU 155 HIS 157 -0.87636 130 LEU 155 SER 158 -0.43109 131 LEU 156 SER 158 -0.83820 132 LEU 156 THR 159 -0.36505 133 HIS 157 THR 159 -0.91229 134 HIS 157 ARG 160 -0.30705 135 SER 158 ARG 160 -0.88093 136 SER 158 LYS 161 -0.41378 137 THR 159 LYS 161 -1.10196 138 THR 159 GLN 162 -0.43971 139 ARG 160 GLN 162 -1.02501 140 ARG 160 VAL 163 -0.31616 141 LYS 161 VAL 163 -0.90673 142 LYS 161 GLU 164 -0.38587 143 GLN 162 GLU 164 -1.08471 144 GLN 162 GLU 165 -0.47948 145 VAL 163 GLU 165 -1.12570 146 VAL 163 ALA 166 -0.45081 147 GLU 164 ALA 166 -1.12956 148 ALA 166 ASP 168 -0.77641 149 ALA 166 LYS 169 -0.36911 150 GLY 167 LYS 169 -0.66764 151 PRO 171 ASP 173 -0.88179 152 PRO 171 ASP 174 -0.39698 153 ALA 172 ASP 174 -0.99266 154 ALA 172 LYS 175 -0.38504 155 ASP 173 LYS 175 -0.83161 156 ASP 173 THR 176 -0.33586 157 ASP 174 THR 176 -0.93294 158 ASP 174 ALA 177 -0.38751 159 LYS 175 ALA 177 -0.94445 160 LYS 175 ILE 178 -0.40851 161 THR 176 ILE 178 -0.75020 162 THR 176 GLU 179 -0.34602 163 ALA 177 GLU 179 -0.94266 164 ALA 177 SER 180 -0.42672 165 ILE 178 SER 180 -1.13746 166 ILE 178 ALA 181 -0.58693 167 GLU 179 ALA 181 -1.24424 168 GLU 179 LEU 182 -0.45433 169 SER 180 LEU 182 -1.01754 170 SER 180 THR 183 -0.43557 171 ALA 181 THR 183 -1.12915 172 ALA 181 ALA 184 -0.54895 173 LEU 182 ALA 184 -1.19872 174 LEU 182 LEU 185 -0.48142 175 THR 183 LEU 185 -0.99948 176 THR 183 GLU 186 -0.38064 177 ALA 184 GLU 186 -0.99050 178 ALA 184 THR 187 -0.42397 179 LEU 185 THR 187 -1.12663 180 LEU 185 ALA 188 -0.43739 181 GLU 186 ALA 188 -0.99274 182 GLU 186 LEU 189 -0.31171 183 THR 187 LEU 189 -0.97356 184 ALA 188 LYS 190 -0.90864 185 ASP 193 ALA 195 -0.96562 186 ASP 193 ALA 196 -0.37429 187 LYS 194 ALA 196 -1.02180 188 LYS 194 ILE 197 -0.46176 189 ALA 195 ILE 197 -1.10948 190 ALA 195 GLU 198 -0.56926 191 ALA 196 GLU 198 -1.27400 192 ALA 196 ALA 199 -0.36887 193 ILE 197 ALA 199 -0.79225 194 ILE 197 LYS 200 -0.36129 195 GLU 198 LYS 200 -1.08813 196 GLU 198 MET 201 -0.46086 197 ALA 199 MET 201 -0.97723 198 ALA 199 GLN 202 -0.51140 199 LYS 200 GLN 202 -1.32382 200 LYS 200 GLU 203 -0.53583 201 MET 201 GLU 203 -1.06196 202 MET 201 LEU 204 -0.51208 203 GLN 202 LEU 204 -1.13901 204 GLN 202 ALA 205 -0.50654 205 GLU 203 ALA 205 -1.17064 206 GLU 203 GLN 206 -0.39380 207 LEU 204 GLN 206 -0.87081 208 LEU 204 VAL 207 -0.37935 209 ALA 205 VAL 207 -0.68895 210 SER 208 LYS 210 -0.92901 211 SER 208 LEU 211 -0.42901 212 GLN 209 LEU 211 -0.97313 213 GLN 209 MET 212 -0.42402 214 LYS 210 MET 212 -1.17780 215 LYS 210 GLU 213 -0.43780 216 LEU 211 GLU 213 -1.06800 217 LEU 211 ILE 214 -0.51153 218 MET 212 ILE 214 -1.05442 219 MET 212 ALA 215 -0.48169 220 GLU 213 ALA 215 -0.94768 Helix 1 121 135 Helix 2 136 166 Helix 3 171 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 14 56 51 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 39 91 83 antiparallel beta 5 46 52 73 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 85 90 101 96 antiparallel beta 8 95 102 114 107 UNRES seq: beta 9 12 28 25 beta 10 15 57 52 beta 12 16 24 20 beta 32 40 92 84 beta 47 53 74 68 beta 53 56 67 64 beta 86 91 102 97 beta 96 103 115 108 helix 122 136 helix 137 167 helix 172 191 helix 194 209 helix 210 216 roznica 5.348569847484796E-002 1 roznica 5.924469462269411E-002 1 roznica 6.527374490249960E-002 1 roznica 7.155490647045193E-002 1 roznica 7.807009669340470E-002 1 roznica 8.480462969540481E-002 1 roznica 9.175411727040927E-002 1 roznica 9.892368540760366E-002 1 roznica 0.106314181147526 1 roznica 0.113914010997772 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ALA 26 14 LEU 10 LYS 27 15 LEU 10 GLN 55 16 LEU 10 GLY 56 17 SER 11 THR 23 18 SER 11 LEU 24 19 SER 11 ILE 25 20 SER 11 ALA 26 21 SER 11 LEU 54 22 SER 11 GLN 55 23 SER 11 GLY 56 24 LEU 12 THR 22 25 LEU 12 THR 23 26 LEU 12 LEU 24 27 LEU 12 VAL 53 28 LEU 12 LEU 54 29 LEU 12 GLN 55 30 GLY 13 MET 21 31 GLY 13 THR 22 32 GLY 13 THR 23 33 GLY 13 HIS 52 34 GLY 13 VAL 53 35 GLY 13 LEU 54 36 ILE 14 MET 21 37 ILE 14 ILE 51 38 ILE 14 HIS 52 39 ILE 14 VAL 53 40 GLU 15 GLY 19 41 GLU 15 VAL 20 42 GLU 15 MET 21 43 THR 16 GLY 18 44 THR 16 GLY 19 45 THR 16 ARG 219 46 THR 16 LEU 220 47 THR 16 LEU 221 48 MET 17 GLY 19 49 GLY 19 LYS 59 50 GLY 19 ARG 60 51 GLY 19 ALA 61 52 VAL 20 LYS 59 53 VAL 20 ARG 60 54 THR 23 ILE 25 55 ALA 26 ASN 28 56 LYS 27 THR 29 57 THR 30 PRO 32 58 ILE 31 THR 33 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 PRO 32 ASP 92 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 ILE 85 73 GLN 37 GLU 86 74 GLN 37 VAL 87 75 VAL 38 GLN 84 76 VAL 38 ILE 85 77 VAL 38 GLU 86 78 PHE 39 PRO 83 79 PHE 39 GLN 84 80 PHE 39 ILE 85 81 PHE 39 ASN 218 82 PHE 39 ARG 219 83 PHE 39 LEU 220 84 SER 40 ALA 42 85 SER 40 ARG 80 86 SER 40 GLY 81 87 SER 40 MET 82 88 SER 40 PRO 83 89 SER 40 ARG 219 90 SER 40 LEU 220 91 THR 41 GLU 43 92 THR 41 ARG 80 93 THR 41 LEU 220 94 THR 41 LEU 221 95 ALA 42 ARG 80 96 GLU 43 ASN 45 97 GLU 43 PRO 79 98 GLU 43 ARG 80 99 ASP 44 GLN 46 100 ASP 44 PRO 77 101 ASP 44 ALA 78 102 ASP 44 PRO 79 103 ASN 45 SER 47 104 ASN 45 PRO 77 105 GLN 46 ALA 48 106 SER 47 LEU 72 107 SER 47 ASP 73 108 SER 47 GLY 74 109 SER 47 ILE 75 110 ALA 48 ASN 71 111 ALA 48 LEU 72 112 ALA 48 ASP 73 113 ALA 48 LEU 222 114 ALA 48 THR 223 115 VAL 49 PHE 70 116 VAL 49 ASN 71 117 VAL 49 LEU 222 118 VAL 49 THR 223 119 SER 50 GLN 69 120 SER 50 PHE 70 121 SER 50 ASN 71 122 ILE 51 GLY 68 123 ILE 51 GLN 69 124 HIS 52 LEU 67 125 HIS 52 GLY 68 126 VAL 53 LYS 65 127 VAL 53 SER 66 128 VAL 53 LEU 67 129 LEU 54 ASN 64 130 LEU 54 LYS 65 131 LEU 54 SER 66 132 GLN 55 ASN 64 133 GLU 57 LYS 59 134 ARG 58 ARG 60 135 LYS 59 ALA 61 136 ARG 60 ALA 62 137 ARG 60 ASP 63 138 ALA 61 ASP 63 139 ALA 62 ASN 64 140 LYS 65 LEU 67 141 SER 66 GLY 68 142 LEU 72 GLY 74 143 ASP 73 ILE 75 144 ILE 75 PRO 77 145 ALA 78 ARG 80 146 PRO 79 GLY 81 147 ARG 80 MET 82 148 GLY 81 PRO 83 149 GLN 84 GLU 86 150 ILE 85 VAL 87 151 ILE 85 ALA 101 152 ILE 85 LYS 102 153 GLU 86 SER 100 154 GLU 86 ALA 101 155 VAL 87 VAL 99 156 VAL 87 SER 100 157 THR 88 HIS 98 158 THR 88 VAL 99 159 PHE 89 LEU 97 160 PHE 89 HIS 98 161 ASP 90 ILE 96 162 ASP 90 LEU 97 163 ILE 91 ALA 93 164 ILE 91 ASP 94 165 ILE 91 GLY 95 166 ILE 91 ILE 96 167 ILE 91 LEU 97 168 ASP 92 ASP 94 169 ASP 92 GLY 95 170 ALA 93 GLY 95 171 ASP 94 ILE 96 172 GLY 95 LYS 115 173 ILE 96 THR 113 174 ILE 96 ILE 114 175 ILE 96 LYS 115 176 LEU 97 ILE 112 177 LEU 97 THR 113 178 HIS 98 LYS 111 179 HIS 98 ILE 112 180 HIS 98 THR 113 181 VAL 99 GLN 110 182 VAL 99 LYS 111 183 SER 100 GLU 109 184 SER 100 GLN 110 185 ALA 101 LYS 108 186 ALA 101 GLU 109 187 LYS 102 LYS 104 188 LYS 102 SER 106 189 LYS 102 GLY 107 190 LYS 102 LYS 108 191 ASP 103 ASN 105 192 ASP 103 SER 106 193 ASP 103 GLY 107 194 LYS 104 SER 106 195 ASN 105 GLY 107 196 SER 106 LYS 108 197 ILE 114 ALA 116 198 ILE 114 SER 117 199 LYS 115 SER 117 200 ALA 116 SER 118 201 LEU 120 GLU 122 202 LEU 120 ASP 123 203 LEU 120 GLU 124 204 ASN 121 ASP 123 205 ASN 121 GLU 124 206 GLU 122 GLU 124 207 GLU 122 ILE 125 208 ASP 123 ILE 125 209 ASP 123 GLN 126 210 GLU 124 GLN 126 211 GLU 124 LYS 127 212 ILE 125 LYS 127 213 ILE 125 MET 128 214 GLN 126 MET 128 215 GLN 126 VAL 129 216 GLN 126 ARG 130 217 LYS 127 VAL 129 218 LYS 127 ARG 130 219 MET 128 ARG 130 220 MET 128 ASP 131 221 VAL 129 ASP 131 222 VAL 129 ALA 132 223 ARG 130 ALA 132 224 ARG 130 GLU 133 225 ARG 130 ALA 134 226 ASP 131 GLU 133 227 ASP 131 ALA 134 228 ASP 131 ASN 135 229 ALA 132 ALA 134 230 ALA 132 ASN 135 231 GLU 133 ASN 135 232 ALA 134 ALA 136 233 ASN 135 GLU 137 234 ASN 135 ALA 138 235 ALA 136 ALA 138 236 ALA 136 ASP 139 237 GLU 137 ASP 139 238 GLU 137 ARG 140 239 GLU 137 LYS 141 240 ALA 138 ARG 140 241 ALA 138 LYS 141 242 ASP 139 LYS 141 243 ASP 139 PHE 142 244 ARG 140 PHE 142 245 ARG 140 GLU 143 246 LYS 141 GLU 143 247 LYS 141 GLU 144 248 PHE 142 GLU 144 249 PHE 142 LEU 145 250 GLU 143 LEU 145 251 GLU 143 VAL 146 252 GLU 143 GLN 147 253 GLU 144 VAL 146 254 GLU 144 GLN 147 255 LEU 145 GLN 147 256 LEU 145 THR 148 257 VAL 146 THR 148 258 VAL 146 ARG 149 259 VAL 146 ASN 150 260 GLN 147 ARG 149 261 GLN 147 ASN 150 262 THR 148 ASN 150 263 THR 148 GLN 151 264 THR 148 GLY 152 265 ARG 149 GLN 151 266 ARG 149 GLY 152 267 ARG 149 ASP 153 268 ASN 150 GLY 152 269 ASN 150 ASP 153 270 GLN 151 ASP 153 271 GLN 151 HIS 154 272 GLY 152 HIS 154 273 GLY 152 LEU 155 274 GLY 152 LEU 156 275 ASP 153 LEU 155 276 ASP 153 LEU 156 277 ASP 153 HIS 157 278 HIS 154 LEU 156 279 HIS 154 HIS 157 280 HIS 154 SER 158 281 LEU 155 HIS 157 282 LEU 155 SER 158 283 LEU 155 THR 159 284 LEU 156 SER 158 285 LEU 156 THR 159 286 HIS 157 THR 159 287 HIS 157 ARG 160 288 SER 158 ARG 160 289 SER 158 LYS 161 290 THR 159 LYS 161 291 THR 159 GLN 162 292 ARG 160 GLN 162 293 ARG 160 VAL 163 294 LYS 161 VAL 163 295 LYS 161 GLU 164 296 GLN 162 GLU 164 297 GLN 162 GLU 165 298 VAL 163 GLU 165 299 VAL 163 ALA 166 300 GLU 164 ALA 166 301 GLU 165 GLY 167 302 ALA 166 ASP 168 303 ALA 166 LYS 169 304 GLY 167 LYS 169 305 ASP 168 LEU 170 306 LEU 170 ALA 172 307 LEU 170 ASP 174 308 PRO 171 ASP 173 309 PRO 171 ASP 174 310 ALA 172 ASP 174 311 ALA 172 LYS 175 312 ASP 173 LYS 175 313 ASP 173 THR 176 314 ASP 174 THR 176 315 ASP 174 ALA 177 316 LYS 175 ALA 177 317 LYS 175 ILE 178 318 LYS 175 GLU 179 319 THR 176 ILE 178 320 THR 176 GLU 179 321 ALA 177 GLU 179 322 ALA 177 SER 180 323 ALA 177 ALA 181 324 ILE 178 SER 180 325 ILE 178 ALA 181 326 ILE 178 LEU 182 327 GLU 179 ALA 181 328 GLU 179 LEU 182 329 SER 180 LEU 182 330 SER 180 THR 183 331 SER 180 ALA 184 332 ALA 181 THR 183 333 ALA 181 ALA 184 334 ALA 181 LEU 185 335 LEU 182 ALA 184 336 LEU 182 LEU 185 337 THR 183 LEU 185 338 THR 183 GLU 186 339 ALA 184 GLU 186 340 ALA 184 THR 187 341 LEU 185 THR 187 342 LEU 185 ALA 188 343 GLU 186 ALA 188 344 GLU 186 LEU 189 345 THR 187 LEU 189 346 THR 187 LYS 190 347 ALA 188 LYS 190 348 LEU 189 GLY 191 349 GLY 191 ASP 193 350 GLU 192 LYS 194 351 ASP 193 ALA 195 352 ASP 193 ALA 196 353 LYS 194 ALA 196 354 LYS 194 ILE 197 355 LYS 194 GLU 198 356 ALA 195 ILE 197 357 ALA 195 GLU 198 358 ALA 196 GLU 198 359 ALA 196 ALA 199 360 ILE 197 ALA 199 361 ILE 197 LYS 200 362 GLU 198 LYS 200 363 GLU 198 MET 201 364 ALA 199 MET 201 365 ALA 199 GLN 202 366 LYS 200 GLN 202 367 LYS 200 GLU 203 368 LYS 200 LEU 204 369 MET 201 GLU 203 370 MET 201 LEU 204 371 MET 201 ALA 205 372 GLN 202 LEU 204 373 GLN 202 ALA 205 374 GLU 203 ALA 205 375 GLU 203 GLN 206 376 LEU 204 GLN 206 377 LEU 204 VAL 207 378 ALA 205 VAL 207 379 ALA 205 SER 208 380 GLN 206 SER 208 381 VAL 207 GLN 209 382 SER 208 LYS 210 383 SER 208 LEU 211 384 GLN 209 LEU 211 385 GLN 209 MET 212 386 LYS 210 MET 212 387 LYS 210 GLU 213 388 LEU 211 GLU 213 389 LEU 211 ILE 214 390 LEU 211 ALA 215 391 MET 212 ILE 214 392 MET 212 ALA 215 393 GLU 213 ALA 215 Hairpins: ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -206.978297905417 VDW energy between peptide-group centers: -414.363835174203 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.58914 2 VAL 7 ASN 28 -0.63185 3 VAL 7 THR 29 -0.56062 4 THR 8 LYS 27 -0.37429 5 PRO 9 LYS 27 -0.42810 6 LEU 10 ALA 26 -0.42669 7 LEU 10 GLN 55 -0.46512 8 LEU 10 GLY 56 -0.36883 9 SER 11 ILE 25 -0.53400 10 SER 11 GLN 55 -0.87897 11 LEU 12 THR 23 -0.74286 12 LEU 12 LEU 24 -0.58908 13 LEU 12 LEU 54 -0.39288 14 GLY 13 VAL 53 -0.90965 15 ILE 14 MET 21 -0.30655 16 ILE 14 HIS 52 -0.65962 17 GLU 15 VAL 20 -0.42721 18 THR 16 GLY 18 -0.52889 19 THR 16 LEU 220 -0.55896 20 GLY 19 ARG 60 -0.50640 21 VAL 20 LYS 59 -0.53525 22 VAL 20 ARG 60 -0.91226 23 PRO 32 ILE 91 -0.44663 24 THR 33 ASP 90 -0.59585 25 LYS 34 PHE 89 -0.51212 26 HIS 35 THR 88 -0.50815 27 SER 36 VAL 87 -0.62086 28 GLN 37 ILE 85 -0.47819 29 GLN 37 GLU 86 -0.61426 30 VAL 38 GLN 84 -0.49394 31 VAL 38 ILE 85 -0.72916 32 PHE 39 GLN 84 -0.95732 33 PHE 39 ARG 219 -0.51804 34 SER 40 LEU 220 -0.35163 35 THR 41 ARG 80 -0.36367 36 THR 41 LEU 220 -0.51160 37 GLU 43 ASN 45 -0.57282 38 GLU 43 PRO 79 -0.51919 39 ASP 44 ALA 78 -0.40827 40 SER 47 ASP 73 -0.46694 41 SER 47 GLY 74 -0.38523 42 ALA 48 ASN 71 -0.33601 43 ALA 48 LEU 72 -0.62215 44 VAL 49 ASN 71 -0.47870 45 VAL 49 LEU 222 -0.44347 46 VAL 49 THR 223 -0.56266 47 SER 50 PHE 70 -0.39470 48 ILE 51 GLN 69 -0.41012 49 HIS 52 GLY 68 -0.51469 50 VAL 53 SER 66 -0.47846 51 LEU 54 ASN 64 -0.37583 52 LEU 54 LYS 65 -0.60011 53 GLN 55 ASN 64 -0.36369 54 ARG 60 ALA 62 -0.95033 55 ALA 61 ASP 63 -0.89885 56 PRO 79 GLY 81 -0.54009 57 GLU 86 ALA 101 -0.43334 58 VAL 87 SER 100 -0.41398 59 THR 88 VAL 99 -0.45483 60 PHE 89 HIS 98 -0.52726 61 ASP 90 LEU 97 -0.66202 62 ILE 91 GLY 95 -0.43068 63 ILE 91 ILE 96 -0.41238 64 ASP 92 ASP 94 -1.04418 65 ILE 96 ILE 114 -0.38849 66 LEU 97 THR 113 -0.51138 67 HIS 98 ILE 112 -0.50004 68 VAL 99 LYS 111 -0.51942 69 SER 100 GLN 110 -0.46950 70 ALA 101 GLU 109 -0.44891 71 LYS 102 GLY 107 -0.48293 72 LYS 102 LYS 108 -0.64062 73 ASP 103 ASN 105 -0.83840 74 ASP 103 SER 106 -0.56912 75 LYS 104 SER 106 -0.82894 76 LYS 115 SER 117 -0.88568 77 LEU 120 GLU 124 -0.34846 78 ASN 121 ASP 123 -1.04730 79 ASN 121 GLU 124 -0.53969 80 GLU 122 GLU 124 -1.36391 81 GLU 122 ILE 125 -0.39441 82 ASP 123 ILE 125 -0.88362 83 ASP 123 GLN 126 -0.40968 84 GLU 124 GLN 126 -1.27010 85 GLU 124 LYS 127 -0.60359 86 ILE 125 LYS 127 -1.51308 87 ILE 125 MET 128 -0.47616 88 GLN 126 MET 128 -1.07963 89 GLN 126 VAL 129 -0.56203 90 LYS 127 VAL 129 -1.45386 91 LYS 127 ARG 130 -0.49372 92 MET 128 ARG 130 -0.78701 93 MET 128 ASP 131 -0.35786 94 VAL 129 ASP 131 -0.96790 95 ARG 130 ALA 132 -0.65149 96 ARG 130 GLU 133 -0.36650 97 ASP 131 GLU 133 -1.41142 98 ASP 131 ALA 134 -0.55145 99 ALA 132 ALA 134 -1.12185 100 ALA 132 ASN 135 -0.58065 101 GLU 133 ASN 135 -1.17927 102 ASN 135 GLU 137 -0.95923 103 ASN 135 ALA 138 -0.41717 104 ALA 136 ALA 138 -1.00973 105 ALA 136 ASP 139 -0.54687 106 GLU 137 ASP 139 -1.59289 107 GLU 137 ARG 140 -0.58180 108 ALA 138 ARG 140 -1.01319 109 ALA 138 LYS 141 -0.51925 110 ASP 139 LYS 141 -1.24683 111 ASP 139 PHE 142 -0.39669 112 ARG 140 PHE 142 -0.74278 113 ARG 140 GLU 143 -0.37054 114 LYS 141 GLU 143 -1.04664 115 LYS 141 GLU 144 -0.43036 116 PHE 142 GLU 144 -1.05954 117 PHE 142 LEU 145 -0.47073 118 GLU 143 LEU 145 -1.21672 119 GLU 143 VAL 146 -0.52072 120 GLU 144 VAL 146 -1.14279 121 GLU 144 GLN 147 -0.49999 122 LEU 145 GLN 147 -1.14144 123 LEU 145 THR 148 -0.37686 124 VAL 146 THR 148 -0.88712 125 VAL 146 ARG 149 -0.42116 126 GLN 147 ARG 149 -0.95816 127 GLN 147 ASN 150 -0.45737 128 THR 148 ASN 150 -1.16907 129 THR 148 GLN 151 -0.56507 130 ARG 149 GLN 151 -1.45640 131 ARG 149 GLY 152 -0.63451 132 ASN 150 GLY 152 -1.08327 133 ASN 150 ASP 153 -0.39989 134 GLN 151 ASP 153 -0.92229 135 GLN 151 HIS 154 -0.41779 136 GLY 152 HIS 154 -1.14330 137 GLY 152 LEU 155 -0.54478 138 ASP 153 LEU 155 -1.12285 139 ASP 153 LEU 156 -0.49986 140 HIS 154 LEU 156 -0.95674 141 HIS 154 HIS 157 -0.47404 142 LEU 155 HIS 157 -0.84050 143 LEU 155 SER 158 -0.43610 144 LEU 156 SER 158 -0.85512 145 LEU 156 THR 159 -0.39830 146 HIS 157 THR 159 -0.94115 147 SER 158 ARG 160 -0.75577 148 SER 158 LYS 161 -0.38946 149 THR 159 LYS 161 -1.08239 150 THR 159 GLN 162 -0.41878 151 ARG 160 GLN 162 -0.97230 152 LYS 161 VAL 163 -0.95017 153 LYS 161 GLU 164 -0.35908 154 GLN 162 GLU 164 -0.96176 155 GLN 162 GLU 165 -0.43424 156 VAL 163 GLU 165 -1.17111 157 VAL 163 ALA 166 -0.48093 158 GLU 164 ALA 166 -1.37797 159 ALA 166 ASP 168 -0.79289 160 ALA 166 LYS 169 -0.37760 161 GLY 167 LYS 169 -0.65662 162 PRO 171 ASP 173 -0.90408 163 PRO 171 ASP 174 -0.40831 164 ALA 172 ASP 174 -0.98283 165 ALA 172 LYS 175 -0.37747 166 ASP 173 LYS 175 -0.78342 167 ASP 173 THR 176 -0.32699 168 ASP 174 THR 176 -0.92652 169 ASP 174 ALA 177 -0.35225 170 LYS 175 ALA 177 -0.86206 171 LYS 175 ILE 178 -0.38791 172 THR 176 ILE 178 -0.72333 173 THR 176 GLU 179 -0.35492 174 ALA 177 GLU 179 -0.98913 175 ALA 177 SER 180 -0.45557 176 ILE 178 SER 180 -1.16232 177 ILE 178 ALA 181 -0.62022 178 GLU 179 ALA 181 -1.19961 179 GLU 179 LEU 182 -0.44306 180 SER 180 LEU 182 -1.01363 181 SER 180 THR 183 -0.43240 182 ALA 181 THR 183 -1.11278 183 ALA 181 ALA 184 -0.54215 184 LEU 182 ALA 184 -1.18248 185 LEU 182 LEU 185 -0.48339 186 THR 183 LEU 185 -1.00212 187 THR 183 GLU 186 -0.38242 188 ALA 184 GLU 186 -0.97704 189 ALA 184 THR 187 -0.42613 190 LEU 185 THR 187 -1.11029 191 LEU 185 ALA 188 -0.43304 192 GLU 186 ALA 188 -0.96299 193 GLU 186 LEU 189 -0.31771 194 THR 187 LEU 189 -1.00095 195 ALA 188 LYS 190 -0.91006 196 ASP 193 ALA 195 -0.98535 197 ASP 193 ALA 196 -0.37239 198 LYS 194 ALA 196 -0.98278 199 LYS 194 ILE 197 -0.46682 200 ALA 195 ILE 197 -1.12282 201 ALA 195 GLU 198 -0.59246 202 ALA 196 GLU 198 -1.29820 203 ALA 196 ALA 199 -0.34788 204 ILE 197 ALA 199 -0.70966 205 ILE 197 LYS 200 -0.33529 206 GLU 198 LYS 200 -1.03480 207 GLU 198 MET 201 -0.44069 208 ALA 199 MET 201 -0.92532 209 ALA 199 GLN 202 -0.54696 210 LYS 200 GLN 202 -1.43487 211 LYS 200 GLU 203 -0.58393 212 MET 201 GLU 203 -1.02215 213 MET 201 LEU 204 -0.50375 214 GLN 202 LEU 204 -1.07522 215 GLN 202 ALA 205 -0.50842 216 GLU 203 ALA 205 -1.17082 217 GLU 203 GLN 206 -0.39892 218 LEU 204 GLN 206 -0.88216 219 LEU 204 VAL 207 -0.38752 220 ALA 205 VAL 207 -0.66955 221 SER 208 LYS 210 -0.90691 222 SER 208 LEU 211 -0.40886 223 GLN 209 LEU 211 -0.91816 224 GLN 209 MET 212 -0.41577 225 LYS 210 MET 212 -1.21967 226 LYS 210 GLU 213 -0.45275 227 LEU 211 GLU 213 -1.09058 228 LEU 211 ILE 214 -0.53105 229 MET 212 ILE 214 -1.07441 230 MET 212 ALA 215 -0.47930 231 GLU 213 ALA 215 -0.92115 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.58914 2 VAL 7 ASN 28 -0.63185 3 PRO 9 LYS 27 -0.42810 4 LEU 10 ALA 26 -0.42669 5 LEU 10 GLY 56 -0.36883 6 SER 11 ILE 25 -0.53400 7 SER 11 GLN 55 -0.87897 8 LEU 12 THR 23 -0.74286 9 LEU 12 LEU 54 -0.39288 10 GLY 13 VAL 53 -0.90965 11 ILE 14 MET 21 -0.30655 12 ILE 14 HIS 52 -0.65962 13 GLU 15 VAL 20 -0.42721 14 THR 16 GLY 18 -0.52889 15 THR 16 LEU 220 -0.55896 16 VAL 20 ARG 60 -0.91226 17 PRO 32 ILE 91 -0.44663 18 THR 33 ASP 90 -0.59585 19 LYS 34 PHE 89 -0.51212 20 HIS 35 THR 88 -0.50815 21 SER 36 VAL 87 -0.62086 22 GLN 37 GLU 86 -0.61426 23 VAL 38 ILE 85 -0.72916 24 PHE 39 GLN 84 -0.95732 25 PHE 39 ARG 219 -0.51804 26 THR 41 ARG 80 -0.36367 27 THR 41 LEU 220 -0.51160 28 GLU 43 ASN 45 -0.57282 29 GLU 43 PRO 79 -0.51919 30 ASP 44 ALA 78 -0.40827 31 SER 47 ASP 73 -0.46694 32 ALA 48 LEU 72 -0.62215 33 VAL 49 ASN 71 -0.47870 34 VAL 49 THR 223 -0.56266 35 SER 50 PHE 70 -0.39470 36 ILE 51 GLN 69 -0.41012 37 HIS 52 GLY 68 -0.51469 38 VAL 53 SER 66 -0.47846 39 LEU 54 LYS 65 -0.60011 40 GLN 55 ASN 64 -0.36369 41 ARG 60 ALA 62 -0.95033 42 ALA 61 ASP 63 -0.89885 43 PRO 79 GLY 81 -0.54009 44 GLU 86 ALA 101 -0.43334 45 VAL 87 SER 100 -0.41398 46 THR 88 VAL 99 -0.45483 47 PHE 89 HIS 98 -0.52726 48 ASP 90 LEU 97 -0.66202 49 ILE 91 GLY 95 -0.43068 50 ASP 92 ASP 94 -1.04418 51 ILE 96 ILE 114 -0.38849 52 LEU 97 THR 113 -0.51138 53 HIS 98 ILE 112 -0.50004 54 VAL 99 LYS 111 -0.51942 55 SER 100 GLN 110 -0.46950 56 ALA 101 GLU 109 -0.44891 57 LYS 102 LYS 108 -0.64062 58 ASP 103 ASN 105 -0.83840 59 ASP 103 SER 106 -0.56912 60 LYS 104 SER 106 -0.82894 61 LYS 115 SER 117 -0.88568 62 LEU 120 GLU 124 -0.34846 63 ASN 121 ASP 123 -1.04730 64 ASN 121 GLU 124 -0.53969 65 GLU 122 GLU 124 -1.36391 66 GLU 122 ILE 125 -0.39441 67 ASP 123 ILE 125 -0.88362 68 ASP 123 GLN 126 -0.40968 69 GLU 124 GLN 126 -1.27010 70 GLU 124 LYS 127 -0.60359 71 ILE 125 LYS 127 -1.51308 72 ILE 125 MET 128 -0.47616 73 GLN 126 MET 128 -1.07963 74 GLN 126 VAL 129 -0.56203 75 LYS 127 VAL 129 -1.45386 76 LYS 127 ARG 130 -0.49372 77 MET 128 ARG 130 -0.78701 78 MET 128 ASP 131 -0.35786 79 VAL 129 ASP 131 -0.96790 80 ARG 130 ALA 132 -0.65149 81 ARG 130 GLU 133 -0.36650 82 ASP 131 GLU 133 -1.41142 83 ASP 131 ALA 134 -0.55145 84 ALA 132 ALA 134 -1.12185 85 ALA 132 ASN 135 -0.58065 86 GLU 133 ASN 135 -1.17927 87 ASN 135 GLU 137 -0.95923 88 ASN 135 ALA 138 -0.41717 89 ALA 136 ALA 138 -1.00973 90 ALA 136 ASP 139 -0.54687 91 GLU 137 ASP 139 -1.59289 92 GLU 137 ARG 140 -0.58180 93 ALA 138 ARG 140 -1.01319 94 ALA 138 LYS 141 -0.51925 95 ASP 139 LYS 141 -1.24683 96 ASP 139 PHE 142 -0.39669 97 ARG 140 PHE 142 -0.74278 98 ARG 140 GLU 143 -0.37054 99 LYS 141 GLU 143 -1.04664 100 LYS 141 GLU 144 -0.43036 101 PHE 142 GLU 144 -1.05954 102 PHE 142 LEU 145 -0.47073 103 GLU 143 LEU 145 -1.21672 104 GLU 143 VAL 146 -0.52072 105 GLU 144 VAL 146 -1.14279 106 GLU 144 GLN 147 -0.49999 107 LEU 145 GLN 147 -1.14144 108 LEU 145 THR 148 -0.37686 109 VAL 146 THR 148 -0.88712 110 VAL 146 ARG 149 -0.42116 111 GLN 147 ARG 149 -0.95816 112 GLN 147 ASN 150 -0.45737 113 THR 148 ASN 150 -1.16907 114 THR 148 GLN 151 -0.56507 115 ARG 149 GLN 151 -1.45640 116 ARG 149 GLY 152 -0.63451 117 ASN 150 GLY 152 -1.08327 118 ASN 150 ASP 153 -0.39989 119 GLN 151 ASP 153 -0.92229 120 GLN 151 HIS 154 -0.41779 121 GLY 152 HIS 154 -1.14330 122 GLY 152 LEU 155 -0.54478 123 ASP 153 LEU 155 -1.12285 124 ASP 153 LEU 156 -0.49986 125 HIS 154 LEU 156 -0.95674 126 HIS 154 HIS 157 -0.47404 127 LEU 155 HIS 157 -0.84050 128 LEU 155 SER 158 -0.43610 129 LEU 156 SER 158 -0.85512 130 LEU 156 THR 159 -0.39830 131 HIS 157 THR 159 -0.94115 132 SER 158 ARG 160 -0.75577 133 SER 158 LYS 161 -0.38946 134 THR 159 LYS 161 -1.08239 135 THR 159 GLN 162 -0.41878 136 ARG 160 GLN 162 -0.97230 137 LYS 161 VAL 163 -0.95017 138 LYS 161 GLU 164 -0.35908 139 GLN 162 GLU 164 -0.96176 140 GLN 162 GLU 165 -0.43424 141 VAL 163 GLU 165 -1.17111 142 VAL 163 ALA 166 -0.48093 143 GLU 164 ALA 166 -1.37797 144 ALA 166 ASP 168 -0.79289 145 ALA 166 LYS 169 -0.37760 146 GLY 167 LYS 169 -0.65662 147 PRO 171 ASP 173 -0.90408 148 PRO 171 ASP 174 -0.40831 149 ALA 172 ASP 174 -0.98283 150 ALA 172 LYS 175 -0.37747 151 ASP 173 LYS 175 -0.78342 152 ASP 173 THR 176 -0.32699 153 ASP 174 THR 176 -0.92652 154 ASP 174 ALA 177 -0.35225 155 LYS 175 ALA 177 -0.86206 156 LYS 175 ILE 178 -0.38791 157 THR 176 ILE 178 -0.72333 158 THR 176 GLU 179 -0.35492 159 ALA 177 GLU 179 -0.98913 160 ALA 177 SER 180 -0.45557 161 ILE 178 SER 180 -1.16232 162 ILE 178 ALA 181 -0.62022 163 GLU 179 ALA 181 -1.19961 164 GLU 179 LEU 182 -0.44306 165 SER 180 LEU 182 -1.01363 166 SER 180 THR 183 -0.43240 167 ALA 181 THR 183 -1.11278 168 ALA 181 ALA 184 -0.54215 169 LEU 182 ALA 184 -1.18248 170 LEU 182 LEU 185 -0.48339 171 THR 183 LEU 185 -1.00212 172 THR 183 GLU 186 -0.38242 173 ALA 184 GLU 186 -0.97704 174 ALA 184 THR 187 -0.42613 175 LEU 185 THR 187 -1.11029 176 LEU 185 ALA 188 -0.43304 177 GLU 186 ALA 188 -0.96299 178 GLU 186 LEU 189 -0.31771 179 THR 187 LEU 189 -1.00095 180 ALA 188 LYS 190 -0.91006 181 ASP 193 ALA 195 -0.98535 182 ASP 193 ALA 196 -0.37239 183 LYS 194 ALA 196 -0.98278 184 LYS 194 ILE 197 -0.46682 185 ALA 195 ILE 197 -1.12282 186 ALA 195 GLU 198 -0.59246 187 ALA 196 GLU 198 -1.29820 188 ALA 196 ALA 199 -0.34788 189 ILE 197 ALA 199 -0.70966 190 ILE 197 LYS 200 -0.33529 191 GLU 198 LYS 200 -1.03480 192 GLU 198 MET 201 -0.44069 193 ALA 199 MET 201 -0.92532 194 ALA 199 GLN 202 -0.54696 195 LYS 200 GLN 202 -1.43487 196 LYS 200 GLU 203 -0.58393 197 MET 201 GLU 203 -1.02215 198 MET 201 LEU 204 -0.50375 199 GLN 202 LEU 204 -1.07522 200 GLN 202 ALA 205 -0.50842 201 GLU 203 ALA 205 -1.17082 202 GLU 203 GLN 206 -0.39892 203 LEU 204 GLN 206 -0.88216 204 LEU 204 VAL 207 -0.38752 205 ALA 205 VAL 207 -0.66955 206 SER 208 LYS 210 -0.90691 207 SER 208 LEU 211 -0.40886 208 GLN 209 LEU 211 -0.91816 209 GLN 209 MET 212 -0.41577 210 LYS 210 MET 212 -1.21967 211 LYS 210 GLU 213 -0.45275 212 LEU 211 GLU 213 -1.09058 213 LEU 211 ILE 214 -0.53105 214 MET 212 ILE 214 -1.07441 215 MET 212 ALA 215 -0.47930 216 GLU 213 ALA 215 -0.92115 Helix 1 121 132 Helix 2 135 160 Helix 3 171 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 14 56 51 antiparallel beta 3 31 39 91 83 antiparallel beta 4 46 52 73 67 antiparallel beta 5 52 55 66 63 antiparallel beta 6 85 90 101 96 antiparallel beta 7 95 102 114 107 UNRES seq: beta 9 12 28 25 beta 10 15 57 52 beta 32 40 92 84 beta 47 53 74 68 beta 53 56 67 64 beta 86 91 102 97 beta 96 103 115 108 helix 122 133 helix 136 161 helix 172 191 helix 194 209 helix 210 216 roznica 0.121742032324815 1 roznica 0.129728276303035 1 roznica 0.137838660201364 1 roznica 0.146036430965365 1 roznica 0.154284706629916 1 roznica 0.162549478067909 1 roznica 0.170803595169213 1 roznica 0.179030738037082 1 roznica 0.187225793172845 1 roznica 0.195390302187430 1 PP contact map: 1 VAL 2 LEU 4 2 LEU 5 THR 30 3 ASP 6 THR 29 4 ASP 6 THR 30 5 VAL 7 PRO 9 6 VAL 7 LYS 27 7 VAL 7 ASN 28 8 VAL 7 THR 29 9 VAL 7 THR 30 10 THR 8 LEU 10 11 THR 8 LYS 27 12 THR 8 ASN 28 13 PRO 9 LYS 27 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 ILE 25 29 LEU 12 VAL 53 30 LEU 12 LEU 54 31 LEU 12 GLN 55 32 GLY 13 MET 21 33 GLY 13 THR 22 34 GLY 13 THR 23 35 GLY 13 HIS 52 36 GLY 13 VAL 53 37 GLY 13 LEU 54 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 ILE 14 VAL 53 42 GLU 15 MET 17 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 ARG 219 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 THR 30 PRO 32 60 ILE 31 THR 33 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 PRO 32 ASP 92 66 THR 33 PHE 89 67 THR 33 ASP 90 68 LYS 34 THR 88 69 LYS 34 PHE 89 70 HIS 35 VAL 87 71 HIS 35 THR 88 72 SER 36 GLU 86 73 SER 36 VAL 87 74 GLN 37 GLN 84 75 GLN 37 ILE 85 76 GLN 37 GLU 86 77 GLN 37 VAL 87 78 VAL 38 GLN 84 79 VAL 38 ILE 85 80 VAL 38 GLU 86 81 PHE 39 PRO 83 82 PHE 39 GLN 84 83 PHE 39 ASN 218 84 PHE 39 ARG 219 85 PHE 39 LEU 220 86 SER 40 ALA 42 87 SER 40 ARG 80 88 SER 40 GLY 81 89 SER 40 MET 82 90 SER 40 PRO 83 91 SER 40 ARG 219 92 SER 40 LEU 220 93 THR 41 GLU 43 94 THR 41 ARG 80 95 THR 41 LEU 220 96 THR 41 LEU 221 97 ALA 42 ARG 80 98 GLU 43 ASN 45 99 GLU 43 PRO 79 100 GLU 43 ARG 80 101 ASP 44 GLN 46 102 ASP 44 PRO 77 103 ASP 44 ALA 78 104 ASP 44 PRO 79 105 ASN 45 SER 47 106 ASN 45 PRO 77 107 GLN 46 ALA 48 108 SER 47 LEU 72 109 SER 47 ASP 73 110 SER 47 GLY 74 111 SER 47 ILE 75 112 ALA 48 ASN 71 113 ALA 48 LEU 72 114 ALA 48 ASP 73 115 ALA 48 LEU 222 116 ALA 48 THR 223 117 VAL 49 PHE 70 118 VAL 49 ASN 71 119 VAL 49 LEU 222 120 VAL 49 THR 223 121 SER 50 GLN 69 122 SER 50 PHE 70 123 SER 50 ASN 71 124 ILE 51 GLY 68 125 ILE 51 GLN 69 126 HIS 52 SER 66 127 HIS 52 LEU 67 128 HIS 52 GLY 68 129 VAL 53 LYS 65 130 VAL 53 SER 66 131 VAL 53 LEU 67 132 LEU 54 ASN 64 133 LEU 54 LYS 65 134 LEU 54 SER 66 135 GLN 55 ASN 64 136 GLU 57 LYS 59 137 ARG 58 ARG 60 138 LYS 59 ALA 61 139 ARG 60 ALA 62 140 ARG 60 ASP 63 141 ALA 61 ASP 63 142 ALA 62 ASN 64 143 LYS 65 LEU 67 144 SER 66 GLY 68 145 LEU 72 GLY 74 146 ASP 73 ILE 75 147 ILE 75 PRO 77 148 ALA 78 ARG 80 149 PRO 79 GLY 81 150 ARG 80 MET 82 151 GLY 81 PRO 83 152 GLN 84 GLU 86 153 ILE 85 VAL 87 154 ILE 85 ALA 101 155 GLU 86 SER 100 156 GLU 86 ALA 101 157 VAL 87 VAL 99 158 VAL 87 SER 100 159 THR 88 HIS 98 160 THR 88 VAL 99 161 PHE 89 LEU 97 162 PHE 89 HIS 98 163 ASP 90 ILE 96 164 ASP 90 LEU 97 165 ILE 91 ALA 93 166 ILE 91 ASP 94 167 ILE 91 GLY 95 168 ILE 91 ILE 96 169 ILE 91 LEU 97 170 ASP 92 ASP 94 171 ASP 92 GLY 95 172 ALA 93 GLY 95 173 ASP 94 ILE 96 174 GLY 95 LYS 115 175 ILE 96 THR 113 176 ILE 96 ILE 114 177 ILE 96 LYS 115 178 LEU 97 ILE 112 179 LEU 97 THR 113 180 HIS 98 LYS 111 181 HIS 98 ILE 112 182 HIS 98 THR 113 183 VAL 99 GLN 110 184 VAL 99 LYS 111 185 SER 100 GLU 109 186 SER 100 GLN 110 187 ALA 101 LYS 108 188 ALA 101 GLU 109 189 LYS 102 LYS 104 190 LYS 102 SER 106 191 LYS 102 GLY 107 192 LYS 102 LYS 108 193 ASP 103 ASN 105 194 ASP 103 SER 106 195 ASP 103 GLY 107 196 LYS 104 SER 106 197 ASN 105 GLY 107 198 SER 106 LYS 108 199 ILE 114 ALA 116 200 ILE 114 SER 117 201 LYS 115 SER 117 202 ALA 116 SER 118 203 LEU 120 GLU 122 204 LEU 120 ASP 123 205 LEU 120 GLU 124 206 ASN 121 ASP 123 207 ASN 121 GLU 124 208 GLU 122 GLU 124 209 GLU 122 ILE 125 210 ASP 123 ILE 125 211 ASP 123 GLN 126 212 GLU 124 GLN 126 213 GLU 124 LYS 127 214 ILE 125 LYS 127 215 ILE 125 MET 128 216 ILE 125 VAL 129 217 GLN 126 MET 128 218 GLN 126 VAL 129 219 GLN 126 ARG 130 220 LYS 127 VAL 129 221 LYS 127 ARG 130 222 MET 128 ARG 130 223 MET 128 ASP 131 224 VAL 129 ASP 131 225 VAL 129 ALA 132 226 ARG 130 ALA 132 227 ARG 130 GLU 133 228 ASP 131 GLU 133 229 ASP 131 ALA 134 230 ASP 131 ASN 135 231 ALA 132 ALA 134 232 ALA 132 ASN 135 233 GLU 133 ASN 135 234 ALA 134 ALA 136 235 ASN 135 GLU 137 236 ASN 135 ALA 138 237 ALA 136 ALA 138 238 ALA 136 ASP 139 239 ALA 136 ARG 140 240 GLU 137 ASP 139 241 GLU 137 ARG 140 242 GLU 137 LYS 141 243 ALA 138 ARG 140 244 ALA 138 LYS 141 245 ASP 139 LYS 141 246 ASP 139 PHE 142 247 ARG 140 PHE 142 248 ARG 140 GLU 143 249 LYS 141 GLU 143 250 LYS 141 GLU 144 251 PHE 142 GLU 144 252 PHE 142 LEU 145 253 GLU 143 LEU 145 254 GLU 143 VAL 146 255 GLU 143 GLN 147 256 GLU 144 VAL 146 257 GLU 144 GLN 147 258 LEU 145 GLN 147 259 LEU 145 THR 148 260 VAL 146 THR 148 261 VAL 146 ARG 149 262 VAL 146 ASN 150 263 GLN 147 ARG 149 264 GLN 147 ASN 150 265 THR 148 ASN 150 266 THR 148 GLN 151 267 THR 148 GLY 152 268 ARG 149 GLN 151 269 ARG 149 GLY 152 270 ARG 149 ASP 153 271 ASN 150 GLY 152 272 ASN 150 ASP 153 273 GLN 151 ASP 153 274 GLN 151 HIS 154 275 GLY 152 HIS 154 276 GLY 152 LEU 155 277 GLY 152 LEU 156 278 ASP 153 LEU 155 279 ASP 153 LEU 156 280 ASP 153 HIS 157 281 HIS 154 LEU 156 282 HIS 154 HIS 157 283 HIS 154 SER 158 284 LEU 155 HIS 157 285 LEU 155 SER 158 286 LEU 155 THR 159 287 LEU 156 SER 158 288 LEU 156 THR 159 289 HIS 157 THR 159 290 HIS 157 ARG 160 291 SER 158 ARG 160 292 SER 158 LYS 161 293 SER 158 GLN 162 294 THR 159 LYS 161 295 THR 159 GLN 162 296 ARG 160 GLN 162 297 ARG 160 VAL 163 298 LYS 161 VAL 163 299 LYS 161 GLU 164 300 GLN 162 GLU 164 301 GLN 162 GLU 165 302 VAL 163 GLU 165 303 VAL 163 ALA 166 304 GLU 164 ALA 166 305 GLU 165 GLY 167 306 ALA 166 ASP 168 307 ALA 166 LYS 169 308 GLY 167 LYS 169 309 ASP 168 LEU 170 310 LEU 170 ALA 172 311 LEU 170 ASP 174 312 PRO 171 ASP 173 313 PRO 171 ASP 174 314 ALA 172 ASP 174 315 ALA 172 LYS 175 316 ASP 173 LYS 175 317 ASP 173 THR 176 318 ASP 174 THR 176 319 ASP 174 ALA 177 320 LYS 175 ALA 177 321 LYS 175 ILE 178 322 LYS 175 GLU 179 323 THR 176 ILE 178 324 THR 176 GLU 179 325 ALA 177 GLU 179 326 ALA 177 SER 180 327 ALA 177 ALA 181 328 ILE 178 SER 180 329 ILE 178 ALA 181 330 ILE 178 LEU 182 331 GLU 179 ALA 181 332 GLU 179 LEU 182 333 SER 180 LEU 182 334 SER 180 THR 183 335 ALA 181 THR 183 336 ALA 181 ALA 184 337 ALA 181 LEU 185 338 LEU 182 ALA 184 339 LEU 182 LEU 185 340 THR 183 LEU 185 341 THR 183 GLU 186 342 ALA 184 GLU 186 343 ALA 184 THR 187 344 LEU 185 THR 187 345 LEU 185 ALA 188 346 GLU 186 ALA 188 347 GLU 186 LEU 189 348 THR 187 LEU 189 349 THR 187 LYS 190 350 ALA 188 LYS 190 351 LEU 189 GLY 191 352 GLY 191 ASP 193 353 GLU 192 LYS 194 354 ASP 193 ALA 195 355 ASP 193 ALA 196 356 LYS 194 ALA 196 357 LYS 194 ILE 197 358 LYS 194 GLU 198 359 ALA 195 ILE 197 360 ALA 195 GLU 198 361 ALA 196 GLU 198 362 ALA 196 ALA 199 363 ILE 197 ALA 199 364 ILE 197 LYS 200 365 GLU 198 LYS 200 366 GLU 198 MET 201 367 ALA 199 MET 201 368 ALA 199 GLN 202 369 LYS 200 GLN 202 370 LYS 200 GLU 203 371 LYS 200 LEU 204 372 MET 201 GLU 203 373 MET 201 LEU 204 374 MET 201 ALA 205 375 GLN 202 LEU 204 376 GLN 202 ALA 205 377 GLU 203 ALA 205 378 GLU 203 GLN 206 379 LEU 204 GLN 206 380 LEU 204 VAL 207 381 ALA 205 VAL 207 382 ALA 205 SER 208 383 GLN 206 SER 208 384 VAL 207 GLN 209 385 SER 208 LYS 210 386 SER 208 LEU 211 387 GLN 209 LEU 211 388 GLN 209 MET 212 389 LYS 210 MET 212 390 LYS 210 GLU 213 391 LYS 210 ILE 214 392 LEU 211 GLU 213 393 LEU 211 ILE 214 394 LEU 211 ALA 215 395 MET 212 ILE 214 396 MET 212 ALA 215 397 GLU 213 ALA 215 Hairpins: ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -207.868546350577 VDW energy between peptide-group centers: -401.143684926476 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.64155 2 VAL 7 ASN 28 -0.63806 3 VAL 7 THR 29 -0.55310 4 THR 8 LYS 27 -0.36654 5 PRO 9 LYS 27 -0.42057 6 LEU 10 ALA 26 -0.42433 7 LEU 10 GLN 55 -0.50416 8 LEU 10 GLY 56 -0.39925 9 SER 11 ILE 25 -0.53020 10 SER 11 GLN 55 -1.07083 11 LEU 12 THR 23 -0.74621 12 LEU 12 LEU 24 -0.62602 13 LEU 12 LEU 54 -0.35045 14 GLY 13 VAL 53 -0.97556 15 ILE 14 ILE 51 -0.37397 16 ILE 14 HIS 52 -0.78066 17 GLU 15 GLY 19 -0.31397 18 GLU 15 VAL 20 -0.47081 19 THR 16 GLY 18 -0.59970 20 THR 16 LEU 220 -0.56825 21 GLY 19 ARG 60 -0.50129 22 VAL 20 LYS 59 -0.53621 23 VAL 20 ARG 60 -0.87662 24 ALA 26 ASN 28 -0.51220 25 PRO 32 ILE 91 -0.44099 26 THR 33 ASP 90 -0.61227 27 LYS 34 PHE 89 -0.50699 28 HIS 35 THR 88 -0.49564 29 SER 36 VAL 87 -0.65107 30 GLN 37 ILE 85 -0.51523 31 GLN 37 GLU 86 -0.52915 32 VAL 38 GLN 84 -0.52104 33 VAL 38 ILE 85 -0.45617 34 PHE 39 GLN 84 -0.89515 35 PHE 39 ARG 219 -0.54120 36 THR 41 ARG 80 -0.35771 37 THR 41 LEU 220 -0.43783 38 GLU 43 ASN 45 -0.53632 39 GLU 43 PRO 79 -0.68090 40 ASP 44 ALA 78 -0.39157 41 SER 47 ASP 73 -0.46291 42 SER 47 GLY 74 -0.42942 43 ALA 48 ASN 71 -0.39370 44 ALA 48 LEU 72 -0.59451 45 VAL 49 ASN 71 -0.44119 46 VAL 49 LEU 222 -0.43732 47 VAL 49 THR 223 -0.71621 48 SER 50 PHE 70 -0.37995 49 ILE 51 GLN 69 -0.40975 50 HIS 52 GLY 68 -0.52729 51 VAL 53 SER 66 -0.49182 52 LEU 54 ASN 64 -0.39166 53 LEU 54 LYS 65 -0.61875 54 GLN 55 ASN 64 -0.31829 55 ARG 60 ALA 62 -1.00160 56 ALA 61 ASP 63 -0.92373 57 PRO 79 GLY 81 -0.54793 58 GLU 86 ALA 101 -0.41608 59 VAL 87 SER 100 -0.38311 60 THR 88 VAL 99 -0.45847 61 PHE 89 HIS 98 -0.52731 62 ASP 90 LEU 97 -0.66420 63 ILE 91 GLY 95 -0.43797 64 ILE 91 ILE 96 -0.42130 65 ASP 92 ASP 94 -1.07245 66 ILE 96 ILE 114 -0.38283 67 LEU 97 THR 113 -0.51113 68 HIS 98 ILE 112 -0.51169 69 VAL 99 LYS 111 -0.51678 70 SER 100 GLN 110 -0.47071 71 ALA 101 GLU 109 -0.44815 72 LYS 102 GLY 107 -0.57087 73 LYS 102 LYS 108 -0.72149 74 ASP 103 ASN 105 -0.94565 75 ASP 103 SER 106 -0.60544 76 LYS 104 SER 106 -0.74665 77 LYS 115 SER 117 -0.92455 78 LEU 120 GLU 124 -0.37330 79 ASN 121 ASP 123 -1.13474 80 ASN 121 GLU 124 -0.63134 81 GLU 122 GLU 124 -1.62927 82 GLU 122 ILE 125 -0.38750 83 ASP 123 ILE 125 -0.72924 84 ASP 123 GLN 126 -0.34932 85 GLU 124 GLN 126 -1.20422 86 GLU 124 LYS 127 -0.61093 87 ILE 125 LYS 127 -1.65215 88 ILE 125 MET 128 -0.50772 89 GLN 126 MET 128 -1.19129 90 GLN 126 VAL 129 -0.65568 91 LYS 127 VAL 129 -1.42101 92 LYS 127 ARG 130 -0.49769 93 MET 128 ARG 130 -0.74565 94 MET 128 ASP 131 -0.35092 95 VAL 129 ASP 131 -0.97280 96 ARG 130 ALA 132 -0.51856 97 ARG 130 GLU 133 -0.30028 98 ASP 131 GLU 133 -1.37581 99 ASP 131 ALA 134 -0.53613 100 ALA 132 ALA 134 -1.12766 101 ALA 132 ASN 135 -0.64499 102 GLU 133 ASN 135 -1.44974 103 ASN 135 GLU 137 -0.95625 104 ASN 135 ALA 138 -0.41264 105 ALA 136 ALA 138 -1.01532 106 ALA 136 ASP 139 -0.60089 107 GLU 137 ASP 139 -1.92140 108 GLU 137 ARG 140 -0.67189 109 ALA 138 ARG 140 -0.96126 110 ALA 138 LYS 141 -0.53226 111 ASP 139 LYS 141 -1.24695 112 ASP 139 PHE 142 -0.32928 113 ARG 140 PHE 142 -0.58920 114 ARG 140 GLU 143 -0.34555 115 LYS 141 GLU 143 -1.10768 116 LYS 141 GLU 144 -0.43442 117 PHE 142 GLU 144 -1.02198 118 PHE 142 LEU 145 -0.50761 119 GLU 143 LEU 145 -1.40618 120 GLU 143 VAL 146 -0.56255 121 GLU 144 VAL 146 -1.05040 122 GLU 144 GLN 147 -0.48743 123 LEU 145 GLN 147 -1.17090 124 LEU 145 THR 148 -0.30541 125 VAL 146 THR 148 -0.73278 126 VAL 146 ARG 149 -0.38007 127 GLN 147 ARG 149 -0.96460 128 GLN 147 ASN 150 -0.47162 129 THR 148 ASN 150 -1.20108 130 THR 148 GLN 151 -0.63471 131 ARG 149 GLN 151 -1.84536 132 ARG 149 GLY 152 -0.74384 133 ASN 150 GLY 152 -1.02135 134 ASN 150 ASP 153 -0.37278 135 GLN 151 ASP 153 -0.87364 136 GLN 151 HIS 154 -0.39795 137 GLY 152 HIS 154 -1.13359 138 GLY 152 LEU 155 -0.55232 139 ASP 153 LEU 155 -1.12141 140 ASP 153 LEU 156 -0.49789 141 HIS 154 LEU 156 -0.91383 142 HIS 154 HIS 157 -0.46325 143 LEU 155 HIS 157 -0.81001 144 LEU 155 SER 158 -0.44174 145 LEU 156 SER 158 -0.87381 146 LEU 156 THR 159 -0.43932 147 HIS 157 THR 159 -0.95766 148 SER 158 ARG 160 -0.62804 149 SER 158 LYS 161 -0.35996 150 THR 159 LYS 161 -1.04747 151 THR 159 GLN 162 -0.39612 152 ARG 160 GLN 162 -0.86112 153 LYS 161 VAL 163 -1.00368 154 LYS 161 GLU 164 -0.32629 155 GLN 162 GLU 164 -0.79588 156 GLN 162 GLU 165 -0.37705 157 VAL 163 GLU 165 -1.19535 158 VAL 163 ALA 166 -0.51186 159 GLU 164 ALA 166 -1.75388 160 ALA 166 ASP 168 -0.81366 161 ALA 166 LYS 169 -0.38973 162 GLY 167 LYS 169 -0.65157 163 PRO 171 ASP 173 -0.93329 164 PRO 171 ASP 174 -0.42342 165 ALA 172 ASP 174 -0.97689 166 ALA 172 LYS 175 -0.37116 167 ASP 173 LYS 175 -0.74243 168 ASP 173 THR 176 -0.31506 169 ASP 174 THR 176 -0.92276 170 ASP 174 ALA 177 -0.32132 171 LYS 175 ALA 177 -0.78833 172 LYS 175 ILE 178 -0.37436 173 THR 176 ILE 178 -0.72863 174 THR 176 GLU 179 -0.36967 175 ALA 177 GLU 179 -1.03840 176 ALA 177 SER 180 -0.48710 177 ILE 178 SER 180 -1.18178 178 ILE 178 ALA 181 -0.63795 179 GLU 179 ALA 181 -1.14941 180 GLU 179 LEU 182 -0.43122 181 SER 180 LEU 182 -1.00999 182 SER 180 THR 183 -0.42852 183 ALA 181 THR 183 -1.10473 184 ALA 181 ALA 184 -0.53529 185 LEU 182 ALA 184 -1.16006 186 LEU 182 LEU 185 -0.48584 187 THR 183 LEU 185 -1.01132 188 THR 183 GLU 186 -0.38621 189 ALA 184 GLU 186 -0.96964 190 ALA 184 THR 187 -0.43016 191 LEU 185 THR 187 -1.09318 192 LEU 185 ALA 188 -0.42723 193 GLU 186 ALA 188 -0.93004 194 GLU 186 LEU 189 -0.32384 195 THR 187 LEU 189 -1.03643 196 ALA 188 LYS 190 -0.91439 197 ASP 193 ALA 195 -1.00829 198 ASP 193 ALA 196 -0.36917 199 LYS 194 ALA 196 -0.93284 200 LYS 194 ILE 197 -0.47264 201 ALA 195 ILE 197 -1.15563 202 ALA 195 GLU 198 -0.62938 203 ALA 196 GLU 198 -1.32290 204 ALA 196 ALA 199 -0.33002 205 ILE 197 ALA 199 -0.64471 206 ILE 197 LYS 200 -0.30935 207 GLU 198 LYS 200 -0.94814 208 GLU 198 MET 201 -0.42181 209 ALA 199 MET 201 -0.92032 210 ALA 199 GLN 202 -0.58754 211 LYS 200 GLN 202 -1.57644 212 LYS 200 GLU 203 -0.63381 213 MET 201 GLU 203 -0.98183 214 MET 201 LEU 204 -0.48610 215 GLN 202 LEU 204 -1.02230 216 GLN 202 ALA 205 -0.50996 217 GLU 203 ALA 205 -1.16508 218 GLU 203 GLN 206 -0.40519 219 LEU 204 GLN 206 -0.90313 220 LEU 204 VAL 207 -0.39644 221 ALA 205 VAL 207 -0.65075 222 SER 208 LYS 210 -0.88621 223 SER 208 LEU 211 -0.38757 224 GLN 209 LEU 211 -0.86334 225 GLN 209 MET 212 -0.40537 226 LYS 210 MET 212 -1.25959 227 LYS 210 GLU 213 -0.46989 228 LEU 211 GLU 213 -1.12087 229 LEU 211 ILE 214 -0.55344 230 MET 212 ILE 214 -1.09242 231 MET 212 ALA 215 -0.47571 232 GLU 213 ALA 215 -0.88818 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.64155 2 VAL 7 ASN 28 -0.63806 3 PRO 9 LYS 27 -0.42057 4 LEU 10 ALA 26 -0.42433 5 LEU 10 GLY 56 -0.39925 6 SER 11 ILE 25 -0.53020 7 SER 11 GLN 55 -1.07083 8 LEU 12 THR 23 -0.74621 9 LEU 12 LEU 54 -0.35045 10 GLY 13 VAL 53 -0.97556 11 ILE 14 HIS 52 -0.78066 12 GLU 15 VAL 20 -0.47081 13 THR 16 GLY 18 -0.59970 14 THR 16 LEU 220 -0.56825 15 VAL 20 ARG 60 -0.87662 16 ALA 26 ASN 28 -0.51220 17 PRO 32 ILE 91 -0.44099 18 THR 33 ASP 90 -0.61227 19 LYS 34 PHE 89 -0.50699 20 HIS 35 THR 88 -0.49564 21 SER 36 VAL 87 -0.65107 22 GLN 37 GLU 86 -0.52915 23 VAL 38 ILE 85 -0.45617 24 PHE 39 GLN 84 -0.89515 25 PHE 39 ARG 219 -0.54120 26 THR 41 ARG 80 -0.35771 27 THR 41 LEU 220 -0.43783 28 GLU 43 ASN 45 -0.53632 29 GLU 43 PRO 79 -0.68090 30 ASP 44 ALA 78 -0.39157 31 SER 47 ASP 73 -0.46291 32 ALA 48 LEU 72 -0.59451 33 VAL 49 ASN 71 -0.44119 34 VAL 49 THR 223 -0.71621 35 SER 50 PHE 70 -0.37995 36 ILE 51 GLN 69 -0.40975 37 HIS 52 GLY 68 -0.52729 38 VAL 53 SER 66 -0.49182 39 LEU 54 LYS 65 -0.61875 40 GLN 55 ASN 64 -0.31829 41 ARG 60 ALA 62 -1.00160 42 ALA 61 ASP 63 -0.92373 43 PRO 79 GLY 81 -0.54793 44 GLU 86 ALA 101 -0.41608 45 VAL 87 SER 100 -0.38311 46 THR 88 VAL 99 -0.45847 47 PHE 89 HIS 98 -0.52731 48 ASP 90 LEU 97 -0.66420 49 ILE 91 GLY 95 -0.43797 50 ASP 92 ASP 94 -1.07245 51 ILE 96 ILE 114 -0.38283 52 LEU 97 THR 113 -0.51113 53 HIS 98 ILE 112 -0.51169 54 VAL 99 LYS 111 -0.51678 55 SER 100 GLN 110 -0.47071 56 ALA 101 GLU 109 -0.44815 57 LYS 102 LYS 108 -0.72149 58 ASP 103 ASN 105 -0.94565 59 ASP 103 SER 106 -0.60544 60 LYS 104 SER 106 -0.74665 61 LYS 115 SER 117 -0.92455 62 LEU 120 GLU 124 -0.37330 63 ASN 121 ASP 123 -1.13474 64 ASN 121 GLU 124 -0.63134 65 GLU 122 GLU 124 -1.62927 66 GLU 122 ILE 125 -0.38750 67 ASP 123 ILE 125 -0.72924 68 ASP 123 GLN 126 -0.34932 69 GLU 124 GLN 126 -1.20422 70 GLU 124 LYS 127 -0.61093 71 ILE 125 LYS 127 -1.65215 72 ILE 125 MET 128 -0.50772 73 GLN 126 MET 128 -1.19129 74 GLN 126 VAL 129 -0.65568 75 LYS 127 VAL 129 -1.42101 76 LYS 127 ARG 130 -0.49769 77 MET 128 ARG 130 -0.74565 78 MET 128 ASP 131 -0.35092 79 VAL 129 ASP 131 -0.97280 80 ARG 130 ALA 132 -0.51856 81 ARG 130 GLU 133 -0.30028 82 ASP 131 GLU 133 -1.37581 83 ASP 131 ALA 134 -0.53613 84 ALA 132 ALA 134 -1.12766 85 ALA 132 ASN 135 -0.64499 86 GLU 133 ASN 135 -1.44974 87 ASN 135 GLU 137 -0.95625 88 ASN 135 ALA 138 -0.41264 89 ALA 136 ALA 138 -1.01532 90 ALA 136 ASP 139 -0.60089 91 GLU 137 ASP 139 -1.92140 92 GLU 137 ARG 140 -0.67189 93 ALA 138 ARG 140 -0.96126 94 ALA 138 LYS 141 -0.53226 95 ASP 139 LYS 141 -1.24695 96 ASP 139 PHE 142 -0.32928 97 ARG 140 PHE 142 -0.58920 98 ARG 140 GLU 143 -0.34555 99 LYS 141 GLU 143 -1.10768 100 LYS 141 GLU 144 -0.43442 101 PHE 142 GLU 144 -1.02198 102 PHE 142 LEU 145 -0.50761 103 GLU 143 LEU 145 -1.40618 104 GLU 143 VAL 146 -0.56255 105 GLU 144 VAL 146 -1.05040 106 GLU 144 GLN 147 -0.48743 107 LEU 145 GLN 147 -1.17090 108 LEU 145 THR 148 -0.30541 109 VAL 146 THR 148 -0.73278 110 VAL 146 ARG 149 -0.38007 111 GLN 147 ARG 149 -0.96460 112 GLN 147 ASN 150 -0.47162 113 THR 148 ASN 150 -1.20108 114 THR 148 GLN 151 -0.63471 115 ARG 149 GLN 151 -1.84536 116 ARG 149 GLY 152 -0.74384 117 ASN 150 GLY 152 -1.02135 118 ASN 150 ASP 153 -0.37278 119 GLN 151 ASP 153 -0.87364 120 GLN 151 HIS 154 -0.39795 121 GLY 152 HIS 154 -1.13359 122 GLY 152 LEU 155 -0.55232 123 ASP 153 LEU 155 -1.12141 124 ASP 153 LEU 156 -0.49789 125 HIS 154 LEU 156 -0.91383 126 HIS 154 HIS 157 -0.46325 127 LEU 155 HIS 157 -0.81001 128 LEU 155 SER 158 -0.44174 129 LEU 156 SER 158 -0.87381 130 LEU 156 THR 159 -0.43932 131 HIS 157 THR 159 -0.95766 132 SER 158 ARG 160 -0.62804 133 SER 158 LYS 161 -0.35996 134 THR 159 LYS 161 -1.04747 135 THR 159 GLN 162 -0.39612 136 ARG 160 GLN 162 -0.86112 137 LYS 161 VAL 163 -1.00368 138 LYS 161 GLU 164 -0.32629 139 GLN 162 GLU 164 -0.79588 140 GLN 162 GLU 165 -0.37705 141 VAL 163 GLU 165 -1.19535 142 VAL 163 ALA 166 -0.51186 143 GLU 164 ALA 166 -1.75388 144 ALA 166 ASP 168 -0.81366 145 ALA 166 LYS 169 -0.38973 146 GLY 167 LYS 169 -0.65157 147 PRO 171 ASP 173 -0.93329 148 PRO 171 ASP 174 -0.42342 149 ALA 172 ASP 174 -0.97689 150 ALA 172 LYS 175 -0.37116 151 ASP 173 LYS 175 -0.74243 152 ASP 173 THR 176 -0.31506 153 ASP 174 THR 176 -0.92276 154 ASP 174 ALA 177 -0.32132 155 LYS 175 ALA 177 -0.78833 156 LYS 175 ILE 178 -0.37436 157 THR 176 ILE 178 -0.72863 158 THR 176 GLU 179 -0.36967 159 ALA 177 GLU 179 -1.03840 160 ALA 177 SER 180 -0.48710 161 ILE 178 SER 180 -1.18178 162 ILE 178 ALA 181 -0.63795 163 GLU 179 ALA 181 -1.14941 164 GLU 179 LEU 182 -0.43122 165 SER 180 LEU 182 -1.00999 166 SER 180 THR 183 -0.42852 167 ALA 181 THR 183 -1.10473 168 ALA 181 ALA 184 -0.53529 169 LEU 182 ALA 184 -1.16006 170 LEU 182 LEU 185 -0.48584 171 THR 183 LEU 185 -1.01132 172 THR 183 GLU 186 -0.38621 173 ALA 184 GLU 186 -0.96964 174 ALA 184 THR 187 -0.43016 175 LEU 185 THR 187 -1.09318 176 LEU 185 ALA 188 -0.42723 177 GLU 186 ALA 188 -0.93004 178 GLU 186 LEU 189 -0.32384 179 THR 187 LEU 189 -1.03643 180 ALA 188 LYS 190 -0.91439 181 ASP 193 ALA 195 -1.00829 182 ASP 193 ALA 196 -0.36917 183 LYS 194 ALA 196 -0.93284 184 LYS 194 ILE 197 -0.47264 185 ALA 195 ILE 197 -1.15563 186 ALA 195 GLU 198 -0.62938 187 ALA 196 GLU 198 -1.32290 188 ALA 196 ALA 199 -0.33002 189 ILE 197 ALA 199 -0.64471 190 ILE 197 LYS 200 -0.30935 191 GLU 198 LYS 200 -0.94814 192 GLU 198 MET 201 -0.42181 193 ALA 199 MET 201 -0.92032 194 ALA 199 GLN 202 -0.58754 195 LYS 200 GLN 202 -1.57644 196 LYS 200 GLU 203 -0.63381 197 MET 201 GLU 203 -0.98183 198 MET 201 LEU 204 -0.48610 199 GLN 202 LEU 204 -1.02230 200 GLN 202 ALA 205 -0.50996 201 GLU 203 ALA 205 -1.16508 202 GLU 203 GLN 206 -0.40519 203 LEU 204 GLN 206 -0.90313 204 LEU 204 VAL 207 -0.39644 205 ALA 205 VAL 207 -0.65075 206 SER 208 LYS 210 -0.88621 207 SER 208 LEU 211 -0.38757 208 GLN 209 LEU 211 -0.86334 209 GLN 209 MET 212 -0.40537 210 LYS 210 MET 212 -1.25959 211 LYS 210 GLU 213 -0.46989 212 LEU 211 GLU 213 -1.12087 213 LEU 211 ILE 214 -0.55344 214 MET 212 ILE 214 -1.09242 215 MET 212 ALA 215 -0.47571 216 GLU 213 ALA 215 -0.88818 Helix 1 121 132 Helix 2 135 160 Helix 3 171 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 14 56 51 antiparallel beta 3 31 39 91 83 antiparallel beta 4 46 52 73 67 antiparallel beta 5 52 55 66 63 antiparallel beta 6 85 90 101 96 antiparallel beta 7 95 102 114 107 UNRES seq: beta 9 12 28 25 beta 10 15 57 52 beta 32 40 92 84 beta 47 53 74 68 beta 53 56 67 64 beta 86 91 102 97 beta 96 103 115 108 helix 122 133 helix 136 161 helix 172 191 helix 194 209 helix 210 216 roznica 0.203570187871541 1 roznica 0.211723116129231 1 roznica 0.219848531723631 1 roznica 0.227944684510284 1 roznica 0.236009079363000 1 roznica 0.244038560057383 1 roznica 0.252029575751856 1 roznica 0.259979287905311 1 roznica 0.267886265803892 1 roznica 0.275749991348139 1 PP contact map: 1 VAL 2 LEU 4 2 LEU 5 THR 30 3 ASP 6 THR 29 4 ASP 6 THR 30 5 VAL 7 PRO 9 6 VAL 7 LYS 27 7 VAL 7 ASN 28 8 VAL 7 THR 29 9 VAL 7 THR 30 10 THR 8 LEU 10 11 THR 8 LYS 27 12 THR 8 ASN 28 13 PRO 9 LYS 27 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 ILE 25 29 LEU 12 VAL 53 30 LEU 12 LEU 54 31 LEU 12 GLN 55 32 GLY 13 MET 21 33 GLY 13 THR 22 34 GLY 13 THR 23 35 GLY 13 HIS 52 36 GLY 13 VAL 53 37 GLY 13 LEU 54 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 ILE 14 VAL 53 42 GLU 15 MET 17 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 VAL 20 ALA 61 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 THR 30 PRO 32 60 ILE 31 THR 33 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 PRO 32 ASP 92 66 THR 33 PHE 89 67 THR 33 ASP 90 68 LYS 34 THR 88 69 LYS 34 PHE 89 70 HIS 35 VAL 87 71 HIS 35 THR 88 72 SER 36 GLU 86 73 SER 36 VAL 87 74 GLN 37 ILE 85 75 GLN 37 GLU 86 76 VAL 38 GLN 84 77 VAL 38 ILE 85 78 VAL 38 GLU 86 79 PHE 39 PRO 83 80 PHE 39 GLN 84 81 PHE 39 ASN 218 82 PHE 39 ARG 219 83 PHE 39 LEU 220 84 SER 40 ALA 42 85 SER 40 ARG 80 86 SER 40 GLY 81 87 SER 40 MET 82 88 SER 40 PRO 83 89 SER 40 ARG 219 90 SER 40 LEU 220 91 THR 41 GLU 43 92 THR 41 ARG 80 93 THR 41 LEU 220 94 THR 41 LEU 221 95 ALA 42 ARG 80 96 GLU 43 ASN 45 97 GLU 43 PRO 79 98 GLU 43 ARG 80 99 ASP 44 GLN 46 100 ASP 44 PRO 77 101 ASP 44 ALA 78 102 ASP 44 PRO 79 103 ASN 45 SER 47 104 ASN 45 PRO 77 105 GLN 46 ALA 48 106 SER 47 LEU 72 107 SER 47 ASP 73 108 SER 47 GLY 74 109 SER 47 ILE 75 110 ALA 48 ASN 71 111 ALA 48 LEU 72 112 ALA 48 ASP 73 113 ALA 48 LEU 222 114 ALA 48 THR 223 115 VAL 49 PHE 70 116 VAL 49 ASN 71 117 VAL 49 LEU 222 118 VAL 49 THR 223 119 SER 50 GLN 69 120 SER 50 PHE 70 121 SER 50 ASN 71 122 ILE 51 GLY 68 123 ILE 51 GLN 69 124 HIS 52 SER 66 125 HIS 52 LEU 67 126 HIS 52 GLY 68 127 HIS 52 GLN 69 128 VAL 53 LYS 65 129 VAL 53 SER 66 130 VAL 53 LEU 67 131 LEU 54 ASN 64 132 LEU 54 LYS 65 133 LEU 54 SER 66 134 GLN 55 ASN 64 135 GLU 57 LYS 59 136 ARG 58 ARG 60 137 LYS 59 ALA 61 138 ARG 60 ALA 62 139 ARG 60 ASP 63 140 ALA 61 ASP 63 141 ALA 62 ASN 64 142 LYS 65 LEU 67 143 SER 66 GLY 68 144 LEU 72 GLY 74 145 ASP 73 ILE 75 146 ILE 75 PRO 77 147 ALA 78 ARG 80 148 PRO 79 GLY 81 149 ARG 80 MET 82 150 GLY 81 PRO 83 151 GLN 84 GLU 86 152 ILE 85 VAL 87 153 ILE 85 ALA 101 154 GLU 86 SER 100 155 GLU 86 ALA 101 156 VAL 87 VAL 99 157 VAL 87 SER 100 158 THR 88 HIS 98 159 THR 88 VAL 99 160 PHE 89 LEU 97 161 PHE 89 HIS 98 162 ASP 90 ILE 96 163 ASP 90 LEU 97 164 ILE 91 ALA 93 165 ILE 91 ASP 94 166 ILE 91 GLY 95 167 ILE 91 ILE 96 168 ILE 91 LEU 97 169 ASP 92 ASP 94 170 ASP 92 GLY 95 171 ALA 93 GLY 95 172 ASP 94 ILE 96 173 GLY 95 LYS 115 174 ILE 96 THR 113 175 ILE 96 ILE 114 176 ILE 96 LYS 115 177 LEU 97 ILE 112 178 LEU 97 THR 113 179 HIS 98 LYS 111 180 HIS 98 ILE 112 181 HIS 98 THR 113 182 VAL 99 GLN 110 183 VAL 99 LYS 111 184 SER 100 GLU 109 185 SER 100 GLN 110 186 ALA 101 LYS 108 187 ALA 101 GLU 109 188 LYS 102 LYS 104 189 LYS 102 SER 106 190 LYS 102 GLY 107 191 LYS 102 LYS 108 192 ASP 103 ASN 105 193 ASP 103 SER 106 194 ASP 103 GLY 107 195 LYS 104 SER 106 196 ASN 105 GLY 107 197 SER 106 LYS 108 198 ILE 114 ALA 116 199 ILE 114 SER 117 200 LYS 115 SER 117 201 ALA 116 SER 118 202 LEU 120 GLU 122 203 LEU 120 ASP 123 204 LEU 120 GLU 124 205 ASN 121 ASP 123 206 ASN 121 GLU 124 207 GLU 122 GLU 124 208 GLU 122 ILE 125 209 ASP 123 ILE 125 210 ASP 123 GLN 126 211 GLU 124 GLN 126 212 GLU 124 LYS 127 213 ILE 125 LYS 127 214 ILE 125 MET 128 215 ILE 125 VAL 129 216 GLN 126 MET 128 217 GLN 126 VAL 129 218 GLN 126 ARG 130 219 LYS 127 VAL 129 220 LYS 127 ARG 130 221 MET 128 ARG 130 222 MET 128 ASP 131 223 VAL 129 ASP 131 224 VAL 129 ALA 132 225 ARG 130 ALA 132 226 ARG 130 GLU 133 227 ASP 131 GLU 133 228 ASP 131 ALA 134 229 ASP 131 ASN 135 230 ALA 132 ALA 134 231 ALA 132 ASN 135 232 GLU 133 ASN 135 233 ALA 134 ALA 136 234 ASN 135 GLU 137 235 ASN 135 ALA 138 236 ALA 136 ALA 138 237 ALA 136 ASP 139 238 ALA 136 ARG 140 239 GLU 137 ASP 139 240 GLU 137 ARG 140 241 GLU 137 LYS 141 242 ALA 138 ARG 140 243 ALA 138 LYS 141 244 ASP 139 LYS 141 245 ASP 139 PHE 142 246 ARG 140 PHE 142 247 ARG 140 GLU 143 248 LYS 141 GLU 143 249 LYS 141 GLU 144 250 PHE 142 GLU 144 251 PHE 142 LEU 145 252 GLU 143 LEU 145 253 GLU 143 VAL 146 254 GLU 143 GLN 147 255 GLU 144 VAL 146 256 GLU 144 GLN 147 257 LEU 145 GLN 147 258 LEU 145 THR 148 259 VAL 146 THR 148 260 VAL 146 ARG 149 261 VAL 146 ASN 150 262 GLN 147 ARG 149 263 GLN 147 ASN 150 264 THR 148 ASN 150 265 THR 148 GLN 151 266 THR 148 GLY 152 267 ARG 149 GLN 151 268 ARG 149 GLY 152 269 ARG 149 ASP 153 270 ASN 150 GLY 152 271 ASN 150 ASP 153 272 GLN 151 ASP 153 273 GLN 151 HIS 154 274 GLY 152 HIS 154 275 GLY 152 LEU 155 276 GLY 152 LEU 156 277 ASP 153 LEU 155 278 ASP 153 LEU 156 279 ASP 153 HIS 157 280 HIS 154 LEU 156 281 HIS 154 HIS 157 282 HIS 154 SER 158 283 LEU 155 HIS 157 284 LEU 155 SER 158 285 LEU 155 THR 159 286 LEU 156 SER 158 287 LEU 156 THR 159 288 HIS 157 THR 159 289 HIS 157 ARG 160 290 SER 158 ARG 160 291 SER 158 LYS 161 292 SER 158 GLN 162 293 THR 159 LYS 161 294 THR 159 GLN 162 295 ARG 160 GLN 162 296 ARG 160 VAL 163 297 LYS 161 VAL 163 298 LYS 161 GLU 164 299 GLN 162 GLU 164 300 GLN 162 GLU 165 301 VAL 163 GLU 165 302 VAL 163 ALA 166 303 GLU 164 ALA 166 304 GLU 165 GLY 167 305 ALA 166 ASP 168 306 ALA 166 LYS 169 307 GLY 167 LYS 169 308 ASP 168 LEU 170 309 LEU 170 ALA 172 310 LEU 170 ASP 174 311 PRO 171 ASP 173 312 PRO 171 ASP 174 313 ALA 172 ASP 174 314 ALA 172 LYS 175 315 ASP 173 LYS 175 316 ASP 173 THR 176 317 ASP 174 THR 176 318 ASP 174 ALA 177 319 LYS 175 ALA 177 320 LYS 175 ILE 178 321 LYS 175 GLU 179 322 THR 176 ILE 178 323 THR 176 GLU 179 324 ALA 177 GLU 179 325 ALA 177 SER 180 326 ALA 177 ALA 181 327 ILE 178 SER 180 328 ILE 178 ALA 181 329 ILE 178 LEU 182 330 GLU 179 ALA 181 331 GLU 179 LEU 182 332 SER 180 LEU 182 333 SER 180 THR 183 334 ALA 181 THR 183 335 ALA 181 ALA 184 336 ALA 181 LEU 185 337 LEU 182 ALA 184 338 LEU 182 LEU 185 339 THR 183 LEU 185 340 THR 183 GLU 186 341 ALA 184 GLU 186 342 ALA 184 THR 187 343 LEU 185 THR 187 344 LEU 185 ALA 188 345 GLU 186 ALA 188 346 GLU 186 LEU 189 347 THR 187 LEU 189 348 THR 187 LYS 190 349 ALA 188 LYS 190 350 LEU 189 GLY 191 351 GLY 191 ASP 193 352 GLU 192 LYS 194 353 ASP 193 ALA 195 354 ASP 193 ALA 196 355 LYS 194 ALA 196 356 LYS 194 ILE 197 357 LYS 194 GLU 198 358 ALA 195 ILE 197 359 ALA 195 GLU 198 360 ALA 196 GLU 198 361 ALA 196 ALA 199 362 ILE 197 ALA 199 363 ILE 197 LYS 200 364 GLU 198 LYS 200 365 GLU 198 MET 201 366 ALA 199 MET 201 367 ALA 199 GLN 202 368 LYS 200 GLN 202 369 LYS 200 GLU 203 370 LYS 200 LEU 204 371 MET 201 GLU 203 372 MET 201 LEU 204 373 MET 201 ALA 205 374 GLN 202 LEU 204 375 GLN 202 ALA 205 376 GLU 203 ALA 205 377 GLU 203 GLN 206 378 LEU 204 GLN 206 379 LEU 204 VAL 207 380 ALA 205 VAL 207 381 ALA 205 SER 208 382 GLN 206 SER 208 383 VAL 207 GLN 209 384 SER 208 LYS 210 385 SER 208 LEU 211 386 GLN 209 LEU 211 387 GLN 209 MET 212 388 LYS 210 MET 212 389 LYS 210 GLU 213 390 LYS 210 ILE 214 391 LEU 211 GLU 213 392 LEU 211 ILE 214 393 LEU 211 ALA 215 394 MET 212 ILE 214 395 MET 212 ALA 215 396 GLU 213 ALA 215 Hairpins: ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -209.822561016396 VDW energy between peptide-group centers: -371.663973125221 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.68466 2 VAL 7 ASN 28 -0.64374 3 VAL 7 THR 29 -0.54857 4 THR 8 LYS 27 -0.35641 5 PRO 9 LYS 27 -0.41250 6 LEU 10 ALA 26 -0.42776 7 LEU 10 GLN 55 -0.54179 8 LEU 10 GLY 56 -0.43318 9 SER 11 ILE 25 -0.53303 10 SER 11 GLN 55 -1.27506 11 LEU 12 THR 23 -0.72279 12 LEU 12 LEU 24 -0.62997 13 LEU 12 LEU 54 -0.32984 14 GLY 13 VAL 53 -0.94902 15 ILE 14 ILE 51 -0.44423 16 ILE 14 HIS 52 -0.87260 17 GLU 15 GLY 19 -0.31697 18 GLU 15 VAL 20 -0.52144 19 THR 16 GLY 18 -0.68723 20 THR 16 LEU 220 -0.54631 21 GLY 19 ARG 60 -0.49760 22 VAL 20 LYS 59 -0.53696 23 VAL 20 ARG 60 -0.83947 24 ALA 26 ASN 28 -0.52330 25 PRO 32 ILE 91 -0.43183 26 THR 33 ASP 90 -0.62306 27 LYS 34 PHE 89 -0.49483 28 HIS 35 THR 88 -0.49250 29 SER 36 VAL 87 -0.71008 30 GLN 37 ILE 85 -0.37429 31 GLN 37 GLU 86 -0.42477 32 VAL 38 GLN 84 -0.50565 33 PHE 39 GLN 84 -0.66724 34 PHE 39 ARG 219 -0.58421 35 THR 41 ARG 80 -0.34949 36 THR 41 LEU 220 -0.37439 37 ALA 42 ARG 80 -0.33494 38 GLU 43 ASN 45 -0.50380 39 GLU 43 PRO 79 -0.90910 40 ASP 44 ALA 78 -0.37362 41 SER 47 ASP 73 -0.45768 42 SER 47 GLY 74 -0.45586 43 ALA 48 ASN 71 -0.46191 44 ALA 48 LEU 72 -0.57403 45 VAL 49 ASN 71 -0.41768 46 VAL 49 LEU 222 -0.40264 47 VAL 49 THR 223 -0.86761 48 SER 50 PHE 70 -0.38504 49 ILE 51 GLN 69 -0.41652 50 HIS 52 GLY 68 -0.55551 51 VAL 53 SER 66 -0.52970 52 LEU 54 ASN 64 -0.40783 53 LEU 54 LYS 65 -0.63863 54 ARG 60 ALA 62 -1.05469 55 ALA 61 ASP 63 -0.94533 56 PRO 79 GLY 81 -0.55364 57 GLU 86 ALA 101 -0.41706 58 VAL 87 SER 100 -0.33819 59 THR 88 VAL 99 -0.42502 60 PHE 89 HIS 98 -0.53170 61 ASP 90 LEU 97 -0.66584 62 ILE 91 GLY 95 -0.44656 63 ILE 91 ILE 96 -0.42881 64 ASP 92 ASP 94 -1.10692 65 ILE 96 ILE 114 -0.37526 66 LEU 97 THR 113 -0.51242 67 HIS 98 ILE 112 -0.52163 68 VAL 99 LYS 111 -0.51315 69 SER 100 GLN 110 -0.48022 70 ALA 101 GLU 109 -0.43639 71 LYS 102 GLY 107 -0.65857 72 LYS 102 LYS 108 -0.79395 73 ASP 103 ASN 105 -1.07191 74 ASP 103 SER 106 -0.58552 75 LYS 104 SER 106 -0.59408 76 LYS 115 SER 117 -0.96869 77 LEU 120 GLU 124 -0.40316 78 ASN 121 ASP 123 -1.22401 79 ASN 121 GLU 124 -0.75695 80 GLU 122 GLU 124 -2.00940 81 GLU 122 ILE 125 -0.38038 82 ASP 123 ILE 125 -0.60220 83 GLU 124 GLN 126 -1.09150 84 GLU 124 LYS 127 -0.60911 85 ILE 125 LYS 127 -1.79413 86 ILE 125 MET 128 -0.51990 87 GLN 126 MET 128 -1.31634 88 GLN 126 VAL 129 -0.76618 89 LYS 127 VAL 129 -1.33706 90 LYS 127 ARG 130 -0.49900 91 MET 128 ARG 130 -0.71747 92 MET 128 ASP 131 -0.35273 93 VAL 129 ASP 131 -0.98344 94 ASP 131 GLU 133 -1.28151 95 ASP 131 ALA 134 -0.50993 96 ALA 132 ALA 134 -1.10847 97 ALA 132 ASN 135 -0.72750 98 GLU 133 ASN 135 -1.88775 99 ASN 135 GLU 137 -0.91386 100 ASN 135 ALA 138 -0.39981 101 ALA 136 ALA 138 -1.01169 102 ALA 136 ASP 139 -0.64969 103 GLU 137 ASP 139 -2.38704 104 GLU 137 ARG 140 -0.79239 105 ALA 138 ARG 140 -0.93038 106 ALA 138 LYS 141 -0.55054 107 ASP 139 LYS 141 -1.24610 108 ARG 140 GLU 143 -0.31369 109 LYS 141 GLU 143 -1.14073 110 LYS 141 GLU 144 -0.43620 111 PHE 142 GLU 144 -0.97370 112 PHE 142 LEU 145 -0.53988 113 GLU 143 LEU 145 -1.65210 114 GLU 143 VAL 146 -0.60714 115 GLU 144 VAL 146 -0.94836 116 GLU 144 GLN 147 -0.47639 117 LEU 145 GLN 147 -1.21718 118 VAL 146 THR 148 -0.58929 119 VAL 146 ARG 149 -0.33342 120 GLN 147 ARG 149 -0.93843 121 GLN 147 ASN 150 -0.47925 122 THR 148 ASN 150 -1.20123 123 THR 148 GLN 151 -0.69113 124 ARG 149 GLN 151 -2.49038 125 ARG 149 GLY 152 -0.89350 126 ASN 150 GLY 152 -0.96701 127 ASN 150 ASP 153 -0.34532 128 GLN 151 ASP 153 -0.83322 129 GLN 151 HIS 154 -0.37820 130 GLY 152 HIS 154 -1.15529 131 GLY 152 LEU 155 -0.56150 132 ASP 153 LEU 155 -1.12620 133 ASP 153 LEU 156 -0.49498 134 HIS 154 LEU 156 -0.87622 135 HIS 154 HIS 157 -0.45271 136 LEU 155 HIS 157 -0.79298 137 LEU 155 SER 158 -0.44999 138 LEU 156 SER 158 -0.89852 139 LEU 156 THR 159 -0.48605 140 HIS 157 THR 159 -0.96301 141 SER 158 ARG 160 -0.51695 142 SER 158 LYS 161 -0.32650 143 THR 159 LYS 161 -0.99632 144 THR 159 GLN 162 -0.37111 145 ARG 160 GLN 162 -0.72075 146 LYS 161 VAL 163 -1.05748 147 GLN 162 GLU 164 -0.62265 148 GLN 162 GLU 165 -0.31500 149 VAL 163 GLU 165 -1.16953 150 VAL 163 ALA 166 -0.53453 151 GLU 164 ALA 166 -2.26621 152 ALA 166 ASP 168 -0.83794 153 ALA 166 LYS 169 -0.40692 154 GLY 167 LYS 169 -0.66038 155 PRO 171 ASP 173 -0.97126 156 PRO 171 ASP 174 -0.44192 157 ALA 172 ASP 174 -0.98035 158 ALA 172 LYS 175 -0.36739 159 ASP 173 LYS 175 -0.71735 160 ASP 173 THR 176 -0.30192 161 ASP 174 THR 176 -0.92329 162 LYS 175 ALA 177 -0.72626 163 LYS 175 ILE 178 -0.36591 164 THR 176 ILE 178 -0.76251 165 THR 176 GLU 179 -0.38995 166 ALA 177 GLU 179 -1.08651 167 ALA 177 SER 180 -0.52122 168 ILE 178 SER 180 -1.20928 169 ILE 178 ALA 181 -0.64303 170 GLU 179 ALA 181 -1.09544 171 GLU 179 LEU 182 -0.41949 172 SER 180 LEU 182 -1.01013 173 SER 180 THR 183 -0.42411 174 ALA 181 THR 183 -1.11028 175 ALA 181 ALA 184 -0.52927 176 LEU 182 ALA 184 -1.13534 177 LEU 182 LEU 185 -0.48803 178 THR 183 LEU 185 -1.02873 179 THR 183 GLU 186 -0.39202 180 ALA 184 GLU 186 -0.97584 181 ALA 184 THR 187 -0.43661 182 LEU 185 THR 187 -1.08066 183 LEU 185 ALA 188 -0.42056 184 GLU 186 ALA 188 -0.89846 185 GLU 186 LEU 189 -0.32899 186 THR 187 LEU 189 -1.07882 187 ALA 188 LYS 190 -0.92351 188 ASP 193 ALA 195 -1.03133 189 ASP 193 ALA 196 -0.36420 190 LYS 194 ALA 196 -0.87890 191 LYS 194 ILE 197 -0.47816 192 ALA 195 ILE 197 -1.21222 193 ALA 195 GLU 198 -0.67971 194 ALA 196 GLU 198 -1.34880 195 ALA 196 ALA 199 -0.31574 196 ILE 197 ALA 199 -0.59979 197 GLU 198 LYS 200 -0.84658 198 GLU 198 MET 201 -0.40474 199 ALA 199 MET 201 -0.96543 200 ALA 199 GLN 202 -0.62759 201 LYS 200 GLN 202 -1.77434 202 LYS 200 GLU 203 -0.68298 203 MET 201 GLU 203 -0.95213 204 MET 201 LEU 204 -0.46323 205 GLN 202 LEU 204 -0.98886 206 GLN 202 ALA 205 -0.51033 207 GLU 203 ALA 205 -1.15482 208 GLU 203 GLN 206 -0.41266 209 LEU 204 GLN 206 -0.93863 210 LEU 204 VAL 207 -0.40619 211 ALA 205 VAL 207 -0.63849 212 SER 208 LYS 210 -0.86939 213 SER 208 LEU 211 -0.36695 214 GLN 209 LEU 211 -0.81460 215 GLN 209 MET 212 -0.39386 216 LYS 210 MET 212 -1.29460 217 LYS 210 GLU 213 -0.48831 218 LEU 211 GLU 213 -1.15938 219 LEU 211 ILE 214 -0.57779 220 MET 212 ILE 214 -1.10735 221 MET 212 ALA 215 -0.47101 222 GLU 213 ALA 215 -0.85225 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.68466 2 VAL 7 ASN 28 -0.64374 3 PRO 9 LYS 27 -0.41250 4 LEU 10 ALA 26 -0.42776 5 LEU 10 GLY 56 -0.43318 6 SER 11 ILE 25 -0.53303 7 SER 11 GLN 55 -1.27506 8 LEU 12 THR 23 -0.72279 9 LEU 12 LEU 54 -0.32984 10 GLY 13 VAL 53 -0.94902 11 ILE 14 HIS 52 -0.87260 12 GLU 15 VAL 20 -0.52144 13 THR 16 GLY 18 -0.68723 14 THR 16 LEU 220 -0.54631 15 VAL 20 ARG 60 -0.83947 16 ALA 26 ASN 28 -0.52330 17 PRO 32 ILE 91 -0.43183 18 THR 33 ASP 90 -0.62306 19 LYS 34 PHE 89 -0.49483 20 HIS 35 THR 88 -0.49250 21 SER 36 VAL 87 -0.71008 22 GLN 37 GLU 86 -0.42477 23 PHE 39 GLN 84 -0.66724 24 PHE 39 ARG 219 -0.58421 25 THR 41 ARG 80 -0.34949 26 THR 41 LEU 220 -0.37439 27 GLU 43 ASN 45 -0.50380 28 GLU 43 PRO 79 -0.90910 29 ASP 44 ALA 78 -0.37362 30 SER 47 ASP 73 -0.45768 31 ALA 48 LEU 72 -0.57403 32 VAL 49 ASN 71 -0.41768 33 VAL 49 THR 223 -0.86761 34 SER 50 PHE 70 -0.38504 35 ILE 51 GLN 69 -0.41652 36 HIS 52 GLY 68 -0.55551 37 VAL 53 SER 66 -0.52970 38 LEU 54 LYS 65 -0.63863 39 ARG 60 ALA 62 -1.05469 40 ALA 61 ASP 63 -0.94533 41 PRO 79 GLY 81 -0.55364 42 GLU 86 ALA 101 -0.41706 43 VAL 87 SER 100 -0.33819 44 THR 88 VAL 99 -0.42502 45 PHE 89 HIS 98 -0.53170 46 ASP 90 LEU 97 -0.66584 47 ILE 91 GLY 95 -0.44656 48 ASP 92 ASP 94 -1.10692 49 ILE 96 ILE 114 -0.37526 50 LEU 97 THR 113 -0.51242 51 HIS 98 ILE 112 -0.52163 52 VAL 99 LYS 111 -0.51315 53 SER 100 GLN 110 -0.48022 54 ALA 101 GLU 109 -0.43639 55 LYS 102 LYS 108 -0.79395 56 ASP 103 ASN 105 -1.07191 57 ASP 103 SER 106 -0.58552 58 LYS 104 SER 106 -0.59408 59 LYS 115 SER 117 -0.96869 60 LEU 120 GLU 124 -0.40316 61 ASN 121 ASP 123 -1.22401 62 ASN 121 GLU 124 -0.75695 63 GLU 122 GLU 124 -2.00940 64 GLU 122 ILE 125 -0.38038 65 ASP 123 ILE 125 -0.60220 66 GLU 124 GLN 126 -1.09150 67 GLU 124 LYS 127 -0.60911 68 ILE 125 LYS 127 -1.79413 69 ILE 125 MET 128 -0.51990 70 GLN 126 MET 128 -1.31634 71 GLN 126 VAL 129 -0.76618 72 LYS 127 VAL 129 -1.33706 73 LYS 127 ARG 130 -0.49900 74 MET 128 ARG 130 -0.71747 75 MET 128 ASP 131 -0.35273 76 VAL 129 ASP 131 -0.98344 77 ASP 131 GLU 133 -1.28151 78 ASP 131 ALA 134 -0.50993 79 ALA 132 ALA 134 -1.10847 80 ALA 132 ASN 135 -0.72750 81 GLU 133 ASN 135 -1.88775 82 ASN 135 GLU 137 -0.91386 83 ASN 135 ALA 138 -0.39981 84 ALA 136 ALA 138 -1.01169 85 ALA 136 ASP 139 -0.64969 86 GLU 137 ASP 139 -2.38704 87 GLU 137 ARG 140 -0.79239 88 ALA 138 ARG 140 -0.93038 89 ALA 138 LYS 141 -0.55054 90 ASP 139 LYS 141 -1.24610 91 ARG 140 GLU 143 -0.31369 92 LYS 141 GLU 143 -1.14073 93 LYS 141 GLU 144 -0.43620 94 PHE 142 GLU 144 -0.97370 95 PHE 142 LEU 145 -0.53988 96 GLU 143 LEU 145 -1.65210 97 GLU 143 VAL 146 -0.60714 98 GLU 144 VAL 146 -0.94836 99 GLU 144 GLN 147 -0.47639 100 LEU 145 GLN 147 -1.21718 101 VAL 146 THR 148 -0.58929 102 VAL 146 ARG 149 -0.33342 103 GLN 147 ARG 149 -0.93843 104 GLN 147 ASN 150 -0.47925 105 THR 148 ASN 150 -1.20123 106 THR 148 GLN 151 -0.69113 107 ARG 149 GLN 151 -2.49038 108 ARG 149 GLY 152 -0.89350 109 ASN 150 GLY 152 -0.96701 110 ASN 150 ASP 153 -0.34532 111 GLN 151 ASP 153 -0.83322 112 GLN 151 HIS 154 -0.37820 113 GLY 152 HIS 154 -1.15529 114 GLY 152 LEU 155 -0.56150 115 ASP 153 LEU 155 -1.12620 116 ASP 153 LEU 156 -0.49498 117 HIS 154 LEU 156 -0.87622 118 HIS 154 HIS 157 -0.45271 119 LEU 155 HIS 157 -0.79298 120 LEU 155 SER 158 -0.44999 121 LEU 156 SER 158 -0.89852 122 LEU 156 THR 159 -0.48605 123 HIS 157 THR 159 -0.96301 124 SER 158 ARG 160 -0.51695 125 SER 158 LYS 161 -0.32650 126 THR 159 LYS 161 -0.99632 127 THR 159 GLN 162 -0.37111 128 ARG 160 GLN 162 -0.72075 129 LYS 161 VAL 163 -1.05748 130 GLN 162 GLU 164 -0.62265 131 GLN 162 GLU 165 -0.31500 132 VAL 163 GLU 165 -1.16953 133 VAL 163 ALA 166 -0.53453 134 GLU 164 ALA 166 -2.26621 135 ALA 166 ASP 168 -0.83794 136 ALA 166 LYS 169 -0.40692 137 GLY 167 LYS 169 -0.66038 138 PRO 171 ASP 173 -0.97126 139 PRO 171 ASP 174 -0.44192 140 ALA 172 ASP 174 -0.98035 141 ALA 172 LYS 175 -0.36739 142 ASP 173 LYS 175 -0.71735 143 ASP 173 THR 176 -0.30192 144 ASP 174 THR 176 -0.92329 145 LYS 175 ALA 177 -0.72626 146 LYS 175 ILE 178 -0.36591 147 THR 176 ILE 178 -0.76251 148 THR 176 GLU 179 -0.38995 149 ALA 177 GLU 179 -1.08651 150 ALA 177 SER 180 -0.52122 151 ILE 178 SER 180 -1.20928 152 ILE 178 ALA 181 -0.64303 153 GLU 179 ALA 181 -1.09544 154 GLU 179 LEU 182 -0.41949 155 SER 180 LEU 182 -1.01013 156 SER 180 THR 183 -0.42411 157 ALA 181 THR 183 -1.11028 158 ALA 181 ALA 184 -0.52927 159 LEU 182 ALA 184 -1.13534 160 LEU 182 LEU 185 -0.48803 161 THR 183 LEU 185 -1.02873 162 THR 183 GLU 186 -0.39202 163 ALA 184 GLU 186 -0.97584 164 ALA 184 THR 187 -0.43661 165 LEU 185 THR 187 -1.08066 166 LEU 185 ALA 188 -0.42056 167 GLU 186 ALA 188 -0.89846 168 GLU 186 LEU 189 -0.32899 169 THR 187 LEU 189 -1.07882 170 ALA 188 LYS 190 -0.92351 171 ASP 193 ALA 195 -1.03133 172 ASP 193 ALA 196 -0.36420 173 LYS 194 ALA 196 -0.87890 174 LYS 194 ILE 197 -0.47816 175 ALA 195 ILE 197 -1.21222 176 ALA 195 GLU 198 -0.67971 177 ALA 196 GLU 198 -1.34880 178 ALA 196 ALA 199 -0.31574 179 ILE 197 ALA 199 -0.59979 180 GLU 198 LYS 200 -0.84658 181 GLU 198 MET 201 -0.40474 182 ALA 199 MET 201 -0.96543 183 ALA 199 GLN 202 -0.62759 184 LYS 200 GLN 202 -1.77434 185 LYS 200 GLU 203 -0.68298 186 MET 201 GLU 203 -0.95213 187 MET 201 LEU 204 -0.46323 188 GLN 202 LEU 204 -0.98886 189 GLN 202 ALA 205 -0.51033 190 GLU 203 ALA 205 -1.15482 191 GLU 203 GLN 206 -0.41266 192 LEU 204 GLN 206 -0.93863 193 LEU 204 VAL 207 -0.40619 194 ALA 205 VAL 207 -0.63849 195 SER 208 LYS 210 -0.86939 196 SER 208 LEU 211 -0.36695 197 GLN 209 LEU 211 -0.81460 198 GLN 209 MET 212 -0.39386 199 LYS 210 MET 212 -1.29460 200 LYS 210 GLU 213 -0.48831 201 LEU 211 GLU 213 -1.15938 202 LEU 211 ILE 214 -0.57779 203 MET 212 ILE 214 -1.10735 204 MET 212 ALA 215 -0.47101 205 GLU 213 ALA 215 -0.85225 Helix 1 123 132 Helix 2 135 142 Helix 3 145 160 Helix 4 171 177 Helix 5 178 190 Helix 6 193 200 Helix 7 201 208 Helix 8 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 14 56 51 antiparallel beta 3 31 37 91 85 antiparallel beta 4 46 52 73 67 antiparallel beta 5 85 90 101 96 antiparallel beta 6 95 102 114 107 UNRES seq: beta 9 12 28 25 beta 10 15 57 52 beta 32 38 92 86 beta 47 53 74 68 beta 86 91 102 97 beta 96 103 115 108 helix 124 133 helix 136 143 helix 146 161 helix 172 178 helix 179 191 helix 194 201 helix 202 209 helix 210 216 roznica 0.283599521069430 1 roznica 0.291403381056565 1 roznica 0.299158986705743 1 roznica 0.306863593229636 1 roznica 0.314514822278150 1 roznica 0.322110954464069 1 roznica 0.329651145698834 1 roznica 0.337135462918021 1 roznica 0.344564815472700 1 roznica 0.351940839876252 1 PP contact map: 1 VAL 2 LEU 4 2 LEU 5 THR 30 3 ASP 6 THR 29 4 ASP 6 THR 30 5 VAL 7 PRO 9 6 VAL 7 LYS 27 7 VAL 7 ASN 28 8 VAL 7 THR 29 9 VAL 7 THR 30 10 THR 8 LEU 10 11 THR 8 LYS 27 12 THR 8 ASN 28 13 PRO 9 LYS 27 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 ILE 25 29 LEU 12 VAL 53 30 LEU 12 LEU 54 31 LEU 12 GLN 55 32 GLY 13 MET 21 33 GLY 13 THR 22 34 GLY 13 THR 23 35 GLY 13 HIS 52 36 GLY 13 VAL 53 37 GLY 13 LEU 54 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 ILE 14 VAL 53 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 THR 16 GLY 18 46 THR 16 GLY 19 47 THR 16 LEU 220 48 THR 16 LEU 221 49 MET 17 GLY 19 50 GLY 19 LYS 59 51 GLY 19 ARG 60 52 GLY 19 ALA 61 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 VAL 20 ALA 61 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 PRO 32 ASP 92 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 ILE 85 73 GLN 37 GLU 86 74 VAL 38 GLN 84 75 VAL 38 ILE 85 76 VAL 38 ASN 218 77 PHE 39 PRO 83 78 PHE 39 GLN 84 79 PHE 39 ASN 218 80 PHE 39 ARG 219 81 PHE 39 LEU 220 82 SER 40 ALA 42 83 SER 40 ARG 80 84 SER 40 GLY 81 85 SER 40 MET 82 86 SER 40 PRO 83 87 SER 40 ARG 219 88 SER 40 LEU 220 89 THR 41 GLU 43 90 THR 41 ARG 80 91 THR 41 LEU 220 92 THR 41 LEU 221 93 ALA 42 PRO 79 94 ALA 42 ARG 80 95 GLU 43 ASN 45 96 GLU 43 PRO 79 97 GLU 43 ARG 80 98 ASP 44 GLN 46 99 ASP 44 PRO 77 100 ASP 44 ALA 78 101 ASP 44 PRO 79 102 ASN 45 SER 47 103 ASN 45 PRO 77 104 GLN 46 ALA 48 105 SER 47 LEU 72 106 SER 47 ASP 73 107 SER 47 GLY 74 108 SER 47 ILE 75 109 ALA 48 ASN 71 110 ALA 48 LEU 72 111 ALA 48 ASP 73 112 ALA 48 LEU 222 113 ALA 48 THR 223 114 VAL 49 PHE 70 115 VAL 49 ASN 71 116 VAL 49 LEU 222 117 VAL 49 THR 223 118 SER 50 GLN 69 119 SER 50 PHE 70 120 SER 50 ASN 71 121 ILE 51 GLY 68 122 ILE 51 GLN 69 123 HIS 52 SER 66 124 HIS 52 LEU 67 125 HIS 52 GLY 68 126 HIS 52 GLN 69 127 VAL 53 LYS 65 128 VAL 53 SER 66 129 VAL 53 LEU 67 130 LEU 54 ASN 64 131 LEU 54 LYS 65 132 LEU 54 SER 66 133 GLN 55 ASN 64 134 ARG 58 ARG 60 135 LYS 59 ALA 61 136 ARG 60 ALA 62 137 ARG 60 ASP 63 138 ALA 61 ASP 63 139 ALA 62 ASN 64 140 LYS 65 LEU 67 141 SER 66 GLY 68 142 LEU 72 GLY 74 143 ASP 73 ILE 75 144 ILE 75 PRO 77 145 ALA 78 ARG 80 146 PRO 79 GLY 81 147 ARG 80 MET 82 148 GLY 81 PRO 83 149 GLN 84 GLU 86 150 ILE 85 ALA 101 151 ILE 85 LYS 102 152 GLU 86 SER 100 153 GLU 86 ALA 101 154 VAL 87 VAL 99 155 VAL 87 SER 100 156 THR 88 HIS 98 157 THR 88 VAL 99 158 PHE 89 LEU 97 159 PHE 89 HIS 98 160 ASP 90 ILE 96 161 ASP 90 LEU 97 162 ILE 91 ALA 93 163 ILE 91 ASP 94 164 ILE 91 GLY 95 165 ILE 91 ILE 96 166 ILE 91 LEU 97 167 ASP 92 ASP 94 168 ASP 92 GLY 95 169 ALA 93 GLY 95 170 ASP 94 ILE 96 171 GLY 95 LYS 115 172 ILE 96 THR 113 173 ILE 96 ILE 114 174 ILE 96 LYS 115 175 LEU 97 ILE 112 176 LEU 97 THR 113 177 HIS 98 LYS 111 178 HIS 98 ILE 112 179 HIS 98 THR 113 180 VAL 99 GLN 110 181 VAL 99 LYS 111 182 SER 100 GLU 109 183 SER 100 GLN 110 184 ALA 101 LYS 108 185 ALA 101 GLU 109 186 LYS 102 LYS 104 187 LYS 102 SER 106 188 LYS 102 GLY 107 189 LYS 102 LYS 108 190 ASP 103 ASN 105 191 ASP 103 SER 106 192 ASP 103 GLY 107 193 LYS 104 SER 106 194 ASN 105 GLY 107 195 SER 106 LYS 108 196 ILE 114 ALA 116 197 ILE 114 SER 117 198 LYS 115 SER 117 199 ALA 116 SER 118 200 LEU 120 GLU 122 201 LEU 120 ASP 123 202 LEU 120 GLU 124 203 ASN 121 ASP 123 204 ASN 121 GLU 124 205 GLU 122 GLU 124 206 GLU 122 ILE 125 207 ASP 123 ILE 125 208 ASP 123 GLN 126 209 GLU 124 GLN 126 210 GLU 124 LYS 127 211 ILE 125 LYS 127 212 ILE 125 MET 128 213 ILE 125 VAL 129 214 GLN 126 MET 128 215 GLN 126 VAL 129 216 GLN 126 ARG 130 217 LYS 127 VAL 129 218 LYS 127 ARG 130 219 LYS 127 ASP 131 220 MET 128 ARG 130 221 MET 128 ASP 131 222 VAL 129 ASP 131 223 VAL 129 ALA 132 224 ARG 130 ALA 132 225 ARG 130 GLU 133 226 ASP 131 GLU 133 227 ASP 131 ALA 134 228 ASP 131 ASN 135 229 ALA 132 ALA 134 230 ALA 132 ASN 135 231 GLU 133 ASN 135 232 ALA 134 ALA 136 233 ASN 135 GLU 137 234 ASN 135 ALA 138 235 ALA 136 ALA 138 236 ALA 136 ASP 139 237 ALA 136 ARG 140 238 GLU 137 ASP 139 239 GLU 137 ARG 140 240 GLU 137 LYS 141 241 ALA 138 ARG 140 242 ALA 138 LYS 141 243 ASP 139 LYS 141 244 ASP 139 PHE 142 245 ARG 140 PHE 142 246 ARG 140 GLU 143 247 LYS 141 GLU 143 248 LYS 141 GLU 144 249 PHE 142 GLU 144 250 PHE 142 LEU 145 251 PHE 142 VAL 146 252 GLU 143 LEU 145 253 GLU 143 VAL 146 254 GLU 143 GLN 147 255 GLU 144 VAL 146 256 GLU 144 GLN 147 257 LEU 145 GLN 147 258 LEU 145 THR 148 259 VAL 146 THR 148 260 VAL 146 ARG 149 261 VAL 146 ASN 150 262 GLN 147 ARG 149 263 GLN 147 ASN 150 264 THR 148 ASN 150 265 THR 148 GLN 151 266 THR 148 GLY 152 267 ARG 149 GLN 151 268 ARG 149 GLY 152 269 ARG 149 ASP 153 270 ASN 150 GLY 152 271 ASN 150 ASP 153 272 GLN 151 ASP 153 273 GLN 151 HIS 154 274 GLY 152 HIS 154 275 GLY 152 LEU 155 276 GLY 152 LEU 156 277 ASP 153 LEU 155 278 ASP 153 LEU 156 279 ASP 153 HIS 157 280 HIS 154 LEU 156 281 HIS 154 HIS 157 282 HIS 154 SER 158 283 LEU 155 HIS 157 284 LEU 155 SER 158 285 LEU 155 THR 159 286 LEU 156 SER 158 287 LEU 156 THR 159 288 HIS 157 THR 159 289 HIS 157 ARG 160 290 SER 158 ARG 160 291 SER 158 LYS 161 292 SER 158 GLN 162 293 THR 159 LYS 161 294 THR 159 GLN 162 295 ARG 160 GLN 162 296 ARG 160 VAL 163 297 LYS 161 VAL 163 298 LYS 161 GLU 164 299 GLN 162 GLU 164 300 GLN 162 GLU 165 301 VAL 163 GLU 165 302 VAL 163 ALA 166 303 GLU 164 ALA 166 304 GLU 165 GLY 167 305 ALA 166 ASP 168 306 ALA 166 LYS 169 307 GLY 167 LYS 169 308 ASP 168 LEU 170 309 LEU 170 ALA 172 310 LEU 170 ASP 174 311 PRO 171 ASP 173 312 PRO 171 ASP 174 313 ALA 172 ASP 174 314 ALA 172 LYS 175 315 ASP 173 LYS 175 316 ASP 173 THR 176 317 ASP 174 THR 176 318 ASP 174 ALA 177 319 LYS 175 ALA 177 320 LYS 175 ILE 178 321 LYS 175 GLU 179 322 THR 176 ILE 178 323 THR 176 GLU 179 324 ALA 177 GLU 179 325 ALA 177 SER 180 326 ALA 177 ALA 181 327 ILE 178 SER 180 328 ILE 178 ALA 181 329 ILE 178 LEU 182 330 GLU 179 ALA 181 331 GLU 179 LEU 182 332 SER 180 LEU 182 333 SER 180 THR 183 334 ALA 181 THR 183 335 ALA 181 ALA 184 336 ALA 181 LEU 185 337 LEU 182 ALA 184 338 LEU 182 LEU 185 339 THR 183 LEU 185 340 THR 183 GLU 186 341 ALA 184 GLU 186 342 ALA 184 THR 187 343 LEU 185 THR 187 344 LEU 185 ALA 188 345 GLU 186 ALA 188 346 GLU 186 LEU 189 347 THR 187 LEU 189 348 THR 187 LYS 190 349 ALA 188 LYS 190 350 LEU 189 GLY 191 351 GLY 191 ASP 193 352 GLU 192 LYS 194 353 ASP 193 ALA 195 354 ASP 193 ALA 196 355 LYS 194 ALA 196 356 LYS 194 ILE 197 357 LYS 194 GLU 198 358 ALA 195 ILE 197 359 ALA 195 GLU 198 360 ALA 196 GLU 198 361 ALA 196 ALA 199 362 ILE 197 ALA 199 363 ILE 197 LYS 200 364 GLU 198 LYS 200 365 GLU 198 MET 201 366 ALA 199 MET 201 367 ALA 199 GLN 202 368 LYS 200 GLN 202 369 LYS 200 GLU 203 370 LYS 200 LEU 204 371 MET 201 GLU 203 372 MET 201 LEU 204 373 MET 201 ALA 205 374 GLN 202 LEU 204 375 GLN 202 ALA 205 376 GLU 203 ALA 205 377 GLU 203 GLN 206 378 LEU 204 GLN 206 379 LEU 204 VAL 207 380 ALA 205 VAL 207 381 ALA 205 SER 208 382 GLN 206 SER 208 383 VAL 207 GLN 209 384 SER 208 LYS 210 385 SER 208 LEU 211 386 GLN 209 LEU 211 387 GLN 209 MET 212 388 LYS 210 MET 212 389 LYS 210 GLU 213 390 LYS 210 ILE 214 391 LEU 211 GLU 213 392 LEU 211 ILE 214 393 LEU 211 ALA 215 394 MET 212 ILE 214 395 MET 212 ALA 215 396 GLU 213 ALA 215 Hairpins: ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -213.759679088131 VDW energy between peptide-group centers: -308.127536696407 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.71106 2 VAL 7 ASN 28 -0.64535 3 VAL 7 THR 29 -0.55079 4 THR 8 LYS 27 -0.34486 5 PRO 9 LYS 27 -0.40444 6 LEU 10 ALA 26 -0.43758 7 LEU 10 GLN 55 -0.57872 8 LEU 10 GLY 56 -0.47044 9 SER 11 ILE 25 -0.54477 10 SER 11 GLN 55 -1.46882 11 LEU 12 THR 23 -0.67814 12 LEU 12 LEU 24 -0.59390 13 LEU 12 LEU 54 -0.33553 14 GLY 13 VAL 53 -0.90435 15 ILE 14 ILE 51 -0.42931 16 ILE 14 HIS 52 -0.88063 17 GLU 15 GLY 19 -0.30815 18 GLU 15 VAL 20 -0.59074 19 THR 16 GLY 18 -0.84445 20 THR 16 LEU 220 -0.46950 21 GLY 19 ARG 60 -0.49647 22 VAL 20 LYS 59 -0.53384 23 VAL 20 ARG 60 -0.80073 24 ALA 26 ASN 28 -0.53183 25 PRO 32 ILE 91 -0.42139 26 THR 33 ASP 90 -0.62305 27 LYS 34 PHE 89 -0.47344 28 HIS 35 THR 88 -0.49476 29 SER 36 VAL 87 -0.78367 30 GLN 37 GLU 86 -0.33226 31 VAL 38 GLN 84 -0.37511 32 PHE 39 GLN 84 -0.47487 33 PHE 39 ARG 219 -0.62486 34 THR 41 ARG 80 -0.33921 35 THR 41 LEU 220 -0.32314 36 ALA 42 ARG 80 -0.39620 37 GLU 43 PRO 79 -1.20047 38 ASP 44 ALA 78 -0.35645 39 SER 47 ASP 73 -0.45975 40 SER 47 GLY 74 -0.45681 41 ALA 48 ASN 71 -0.51995 42 ALA 48 LEU 72 -0.57346 43 VAL 49 ASN 71 -0.41748 44 VAL 49 LEU 222 -0.35629 45 VAL 49 THR 223 -0.98721 46 SER 50 PHE 70 -0.41360 47 ILE 51 GLN 69 -0.43436 48 HIS 52 GLY 68 -0.61010 49 VAL 53 SER 66 -0.61093 50 LEU 54 ASN 64 -0.42113 51 LEU 54 LYS 65 -0.65629 52 ARG 60 ALA 62 -1.10316 53 ALA 61 ASP 63 -0.96207 54 PRO 79 GLY 81 -0.55806 55 GLU 86 ALA 101 -0.43750 56 THR 88 VAL 99 -0.36243 57 PHE 89 HIS 98 -0.53734 58 ASP 90 LEU 97 -0.66608 59 ILE 91 GLY 95 -0.45464 60 ILE 91 ILE 96 -0.43368 61 ASP 92 ASP 94 -1.14426 62 ILE 96 ILE 114 -0.36357 63 LEU 97 THR 113 -0.51566 64 HIS 98 ILE 112 -0.52755 65 VAL 99 LYS 111 -0.52155 66 SER 100 GLN 110 -0.50524 67 ALA 101 GLU 109 -0.41217 68 LYS 102 GLY 107 -0.75396 69 LYS 102 LYS 108 -0.80726 70 ASP 103 ASN 105 -1.06706 71 ASP 103 SER 106 -0.49713 72 LYS 115 SER 117 -1.01282 73 LEU 120 GLU 124 -0.43596 74 ASN 121 ASP 123 -1.30974 75 ASN 121 GLU 124 -0.91577 76 GLU 122 GLU 124 -2.51912 77 GLU 122 ILE 125 -0.37590 78 ASP 123 ILE 125 -0.50862 79 GLU 124 GLN 126 -0.95286 80 GLU 124 LYS 127 -0.59542 81 ILE 125 LYS 127 -1.94469 82 ILE 125 MET 128 -0.50349 83 GLN 126 MET 128 -1.46133 84 GLN 126 VAL 129 -0.88727 85 LYS 127 VAL 129 -1.24459 86 LYS 127 ARG 130 -0.50086 87 MET 128 ARG 130 -0.70612 88 MET 128 ASP 131 -0.36408 89 VAL 129 ASP 131 -1.00220 90 ASP 131 GLU 133 -1.15197 91 ASP 131 ALA 134 -0.47690 92 ALA 132 ALA 134 -1.07005 93 ALA 132 ASN 135 -0.82073 94 GLU 133 ASN 135 -2.55683 95 ASN 135 GLU 137 -0.84078 96 ASN 135 ALA 138 -0.38097 97 ALA 136 ALA 138 -1.01038 98 ALA 136 ASP 139 -0.67786 99 GLU 137 ASP 139 -3.01080 100 GLU 137 ARG 140 -0.94380 101 ALA 138 ARG 140 -0.93151 102 ALA 138 LYS 141 -0.57576 103 ASP 139 LYS 141 -1.24442 104 LYS 141 GLU 143 -1.13154 105 LYS 141 GLU 144 -0.43384 106 PHE 142 GLU 144 -0.92783 107 PHE 142 LEU 145 -0.55659 108 GLU 143 LEU 145 -1.95895 109 GLU 143 VAL 146 -0.65066 110 GLU 144 VAL 146 -0.84974 111 GLU 144 GLN 147 -0.46791 112 LEU 145 GLN 147 -1.28108 113 GLN 147 ARG 149 -0.88090 114 GLN 147 ASN 150 -0.47896 115 THR 148 ASN 150 -1.19060 116 THR 148 GLN 151 -0.70157 117 ARG 149 GLN 151 -3.55764 118 ARG 149 GLY 152 -1.08297 119 ASN 150 GLY 152 -0.92686 120 ASN 150 ASP 153 -0.32004 121 GLN 151 ASP 153 -0.80589 122 GLN 151 HIS 154 -0.36045 123 GLY 152 HIS 154 -1.21922 124 GLY 152 LEU 155 -0.57184 125 ASP 153 LEU 155 -1.13935 126 ASP 153 LEU 156 -0.49188 127 HIS 154 LEU 156 -0.84889 128 HIS 154 HIS 157 -0.44419 129 LEU 155 HIS 157 -0.79406 130 LEU 155 SER 158 -0.46247 131 LEU 156 SER 158 -0.93300 132 LEU 156 THR 159 -0.53525 133 HIS 157 THR 159 -0.96221 134 THR 159 LYS 161 -0.93792 135 THR 159 GLN 162 -0.34479 136 ARG 160 GLN 162 -0.59470 137 LYS 161 VAL 163 -1.09631 138 VAL 163 GLU 165 -1.08489 139 VAL 163 ALA 166 -0.54246 140 GLU 164 ALA 166 -2.89299 141 ALA 166 ASP 168 -0.86535 142 ALA 166 LYS 169 -0.42852 143 GLY 167 LYS 169 -0.68676 144 PRO 171 ASP 173 -1.02085 145 PRO 171 ASP 174 -0.46390 146 ALA 172 ASP 174 -0.99794 147 ALA 172 LYS 175 -0.36680 148 ASP 173 LYS 175 -0.71170 149 ASP 174 THR 176 -0.92880 150 LYS 175 ALA 177 -0.67916 151 LYS 175 ILE 178 -0.36064 152 THR 176 ILE 178 -0.81898 153 THR 176 GLU 179 -0.41416 154 ALA 177 GLU 179 -1.13066 155 ALA 177 SER 180 -0.55678 156 ILE 178 SER 180 -1.25558 157 ILE 178 ALA 181 -0.64098 158 GLU 179 ALA 181 -1.04161 159 GLU 179 LEU 182 -0.40860 160 SER 180 LEU 182 -1.01653 161 SER 180 THR 183 -0.41902 162 ALA 181 THR 183 -1.13136 163 ALA 181 ALA 184 -0.52466 164 LEU 182 ALA 184 -1.11372 165 LEU 182 LEU 185 -0.48959 166 THR 183 LEU 185 -1.05491 167 THR 183 GLU 186 -0.39950 168 ALA 184 GLU 186 -1.00036 169 ALA 184 THR 187 -0.44562 170 LEU 185 THR 187 -1.07711 171 LEU 185 ALA 188 -0.41414 172 GLU 186 ALA 188 -0.87263 173 GLU 186 LEU 189 -0.33255 174 THR 187 LEU 189 -1.12600 175 ALA 188 LYS 190 -0.93784 176 ASP 193 ALA 195 -1.05158 177 ASP 193 ALA 196 -0.35765 178 LYS 194 ALA 196 -0.82941 179 LYS 194 ILE 197 -0.48286 180 ALA 195 ILE 197 -1.29234 181 ALA 195 GLU 198 -0.73938 182 ALA 196 GLU 198 -1.37653 183 ALA 196 ALA 199 -0.30512 184 ILE 197 ALA 199 -0.57312 185 GLU 198 LYS 200 -0.75279 186 GLU 198 MET 201 -0.39053 187 ALA 199 MET 201 -1.06027 188 ALA 199 GLN 202 -0.66045 189 LYS 200 GLN 202 -2.04234 190 LYS 200 GLU 203 -0.72728 191 MET 201 GLU 203 -0.93924 192 MET 201 LEU 204 -0.43902 193 GLN 202 LEU 204 -0.97693 194 GLN 202 ALA 205 -0.50930 195 GLU 203 ALA 205 -1.14390 196 GLU 203 GLN 206 -0.42098 197 LEU 204 GLN 206 -0.99132 198 LEU 204 VAL 207 -0.41689 199 ALA 205 VAL 207 -0.63727 200 SER 208 LYS 210 -0.85791 201 SER 208 LEU 211 -0.34835 202 GLN 209 LEU 211 -0.77529 203 GLN 209 MET 212 -0.38242 204 LYS 210 MET 212 -1.32411 205 LYS 210 GLU 213 -0.50679 206 LEU 211 GLU 213 -1.20512 207 LEU 211 ILE 214 -0.60303 208 MET 212 ILE 214 -1.12030 209 MET 212 ALA 215 -0.46581 210 GLU 213 ALA 215 -0.81724 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.71106 2 VAL 7 ASN 28 -0.64535 3 PRO 9 LYS 27 -0.40444 4 LEU 10 ALA 26 -0.43758 5 LEU 10 GLY 56 -0.47044 6 SER 11 ILE 25 -0.54477 7 SER 11 GLN 55 -1.46882 8 LEU 12 THR 23 -0.67814 9 LEU 12 LEU 54 -0.33553 10 GLY 13 VAL 53 -0.90435 11 ILE 14 HIS 52 -0.88063 12 GLU 15 VAL 20 -0.59074 13 THR 16 GLY 18 -0.84445 14 THR 16 LEU 220 -0.46950 15 VAL 20 ARG 60 -0.80073 16 ALA 26 ASN 28 -0.53183 17 PRO 32 ILE 91 -0.42139 18 THR 33 ASP 90 -0.62305 19 LYS 34 PHE 89 -0.47344 20 HIS 35 THR 88 -0.49476 21 SER 36 VAL 87 -0.78367 22 GLN 37 GLU 86 -0.33226 23 PHE 39 GLN 84 -0.47487 24 PHE 39 ARG 219 -0.62486 25 THR 41 LEU 220 -0.32314 26 ALA 42 ARG 80 -0.39620 27 GLU 43 PRO 79 -1.20047 28 ASP 44 ALA 78 -0.35645 29 SER 47 ASP 73 -0.45975 30 ALA 48 LEU 72 -0.57346 31 VAL 49 ASN 71 -0.41748 32 VAL 49 THR 223 -0.98721 33 SER 50 PHE 70 -0.41360 34 ILE 51 GLN 69 -0.43436 35 HIS 52 GLY 68 -0.61010 36 VAL 53 SER 66 -0.61093 37 LEU 54 LYS 65 -0.65629 38 ARG 60 ALA 62 -1.10316 39 ALA 61 ASP 63 -0.96207 40 PRO 79 GLY 81 -0.55806 41 GLU 86 ALA 101 -0.43750 42 THR 88 VAL 99 -0.36243 43 PHE 89 HIS 98 -0.53734 44 ASP 90 LEU 97 -0.66608 45 ILE 91 GLY 95 -0.45464 46 ASP 92 ASP 94 -1.14426 47 ILE 96 ILE 114 -0.36357 48 LEU 97 THR 113 -0.51566 49 HIS 98 ILE 112 -0.52755 50 VAL 99 LYS 111 -0.52155 51 SER 100 GLN 110 -0.50524 52 ALA 101 GLU 109 -0.41217 53 LYS 102 LYS 108 -0.80726 54 ASP 103 ASN 105 -1.06706 55 ASP 103 SER 106 -0.49713 56 LYS 115 SER 117 -1.01282 57 LEU 120 GLU 124 -0.43596 58 ASN 121 ASP 123 -1.30974 59 ASN 121 GLU 124 -0.91577 60 GLU 122 GLU 124 -2.51912 61 GLU 122 ILE 125 -0.37590 62 ASP 123 ILE 125 -0.50862 63 GLU 124 GLN 126 -0.95286 64 GLU 124 LYS 127 -0.59542 65 ILE 125 LYS 127 -1.94469 66 ILE 125 MET 128 -0.50349 67 GLN 126 MET 128 -1.46133 68 GLN 126 VAL 129 -0.88727 69 LYS 127 VAL 129 -1.24459 70 LYS 127 ARG 130 -0.50086 71 MET 128 ARG 130 -0.70612 72 MET 128 ASP 131 -0.36408 73 VAL 129 ASP 131 -1.00220 74 ASP 131 GLU 133 -1.15197 75 ASP 131 ALA 134 -0.47690 76 ALA 132 ALA 134 -1.07005 77 ALA 132 ASN 135 -0.82073 78 GLU 133 ASN 135 -2.55683 79 ASN 135 GLU 137 -0.84078 80 ASN 135 ALA 138 -0.38097 81 ALA 136 ALA 138 -1.01038 82 ALA 136 ASP 139 -0.67786 83 GLU 137 ASP 139 -3.01080 84 GLU 137 ARG 140 -0.94380 85 ALA 138 ARG 140 -0.93151 86 ALA 138 LYS 141 -0.57576 87 ASP 139 LYS 141 -1.24442 88 LYS 141 GLU 143 -1.13154 89 LYS 141 GLU 144 -0.43384 90 PHE 142 GLU 144 -0.92783 91 PHE 142 LEU 145 -0.55659 92 GLU 143 LEU 145 -1.95895 93 GLU 143 VAL 146 -0.65066 94 GLU 144 VAL 146 -0.84974 95 GLU 144 GLN 147 -0.46791 96 LEU 145 GLN 147 -1.28108 97 GLN 147 ARG 149 -0.88090 98 GLN 147 ASN 150 -0.47896 99 THR 148 ASN 150 -1.19060 100 THR 148 GLN 151 -0.70157 101 ARG 149 GLN 151 -3.55764 102 ARG 149 GLY 152 -1.08297 103 ASN 150 GLY 152 -0.92686 104 ASN 150 ASP 153 -0.32004 105 GLN 151 ASP 153 -0.80589 106 GLN 151 HIS 154 -0.36045 107 GLY 152 HIS 154 -1.21922 108 GLY 152 LEU 155 -0.57184 109 ASP 153 LEU 155 -1.13935 110 ASP 153 LEU 156 -0.49188 111 HIS 154 LEU 156 -0.84889 112 HIS 154 HIS 157 -0.44419 113 LEU 155 HIS 157 -0.79406 114 LEU 155 SER 158 -0.46247 115 LEU 156 SER 158 -0.93300 116 LEU 156 THR 159 -0.53525 117 HIS 157 THR 159 -0.96221 118 THR 159 LYS 161 -0.93792 119 THR 159 GLN 162 -0.34479 120 ARG 160 GLN 162 -0.59470 121 LYS 161 VAL 163 -1.09631 122 VAL 163 GLU 165 -1.08489 123 VAL 163 ALA 166 -0.54246 124 GLU 164 ALA 166 -2.89299 125 ALA 166 ASP 168 -0.86535 126 ALA 166 LYS 169 -0.42852 127 GLY 167 LYS 169 -0.68676 128 PRO 171 ASP 173 -1.02085 129 PRO 171 ASP 174 -0.46390 130 ALA 172 ASP 174 -0.99794 131 ALA 172 LYS 175 -0.36680 132 ASP 173 LYS 175 -0.71170 133 ASP 174 THR 176 -0.92880 134 LYS 175 ALA 177 -0.67916 135 LYS 175 ILE 178 -0.36064 136 THR 176 ILE 178 -0.81898 137 THR 176 GLU 179 -0.41416 138 ALA 177 GLU 179 -1.13066 139 ALA 177 SER 180 -0.55678 140 ILE 178 SER 180 -1.25558 141 ILE 178 ALA 181 -0.64098 142 GLU 179 ALA 181 -1.04161 143 GLU 179 LEU 182 -0.40860 144 SER 180 LEU 182 -1.01653 145 SER 180 THR 183 -0.41902 146 ALA 181 THR 183 -1.13136 147 ALA 181 ALA 184 -0.52466 148 LEU 182 ALA 184 -1.11372 149 LEU 182 LEU 185 -0.48959 150 THR 183 LEU 185 -1.05491 151 THR 183 GLU 186 -0.39950 152 ALA 184 GLU 186 -1.00036 153 ALA 184 THR 187 -0.44562 154 LEU 185 THR 187 -1.07711 155 LEU 185 ALA 188 -0.41414 156 GLU 186 ALA 188 -0.87263 157 GLU 186 LEU 189 -0.33255 158 THR 187 LEU 189 -1.12600 159 ALA 188 LYS 190 -0.93784 160 ASP 193 ALA 195 -1.05158 161 ASP 193 ALA 196 -0.35765 162 LYS 194 ALA 196 -0.82941 163 LYS 194 ILE 197 -0.48286 164 ALA 195 ILE 197 -1.29234 165 ALA 195 GLU 198 -0.73938 166 ALA 196 GLU 198 -1.37653 167 ALA 196 ALA 199 -0.30512 168 ILE 197 ALA 199 -0.57312 169 GLU 198 LYS 200 -0.75279 170 GLU 198 MET 201 -0.39053 171 ALA 199 MET 201 -1.06027 172 ALA 199 GLN 202 -0.66045 173 LYS 200 GLN 202 -2.04234 174 LYS 200 GLU 203 -0.72728 175 MET 201 GLU 203 -0.93924 176 MET 201 LEU 204 -0.43902 177 GLN 202 LEU 204 -0.97693 178 GLN 202 ALA 205 -0.50930 179 GLU 203 ALA 205 -1.14390 180 GLU 203 GLN 206 -0.42098 181 LEU 204 GLN 206 -0.99132 182 LEU 204 VAL 207 -0.41689 183 ALA 205 VAL 207 -0.63727 184 SER 208 LYS 210 -0.85791 185 SER 208 LEU 211 -0.34835 186 GLN 209 LEU 211 -0.77529 187 GLN 209 MET 212 -0.38242 188 LYS 210 MET 212 -1.32411 189 LYS 210 GLU 213 -0.50679 190 LEU 211 GLU 213 -1.20512 191 LEU 211 ILE 214 -0.60303 192 MET 212 ILE 214 -1.12030 193 MET 212 ALA 215 -0.46581 194 GLU 213 ALA 215 -0.81724 Helix 1 123 131 Helix 2 135 142 Helix 3 148 160 Helix 4 174 190 Helix 5 193 200 Helix 6 201 208 Helix 7 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 14 56 51 antiparallel beta 3 31 37 91 85 antiparallel beta 4 41 44 80 77 antiparallel beta 5 46 52 73 67 antiparallel beta 6 87 90 99 96 antiparallel beta 7 95 102 114 107 UNRES seq: beta 9 12 28 25 beta 10 15 57 52 beta 32 38 92 86 beta 42 45 81 78 beta 47 53 74 68 beta 88 91 100 97 beta 96 103 115 108 helix 124 132 helix 136 143 helix 149 161 helix 175 191 helix 194 201 helix 202 209 helix 210 216 roznica 0.359276326256944 1 roznica 0.366563168348873 1 roznica 0.373804163293784 1 roznica 0.381002200133471 1 roznica 0.388160071046650 1 roznica 0.395280332791981 1 roznica 0.402365301547314 1 roznica 0.409417273884276 1 roznica 0.416439061504764 1 roznica 0.423434821501862 1 PP contact map: 1 VAL 2 LEU 4 2 LEU 5 THR 30 3 ASP 6 THR 29 4 ASP 6 THR 30 5 VAL 7 PRO 9 6 VAL 7 LYS 27 7 VAL 7 ASN 28 8 VAL 7 THR 29 9 VAL 7 THR 30 10 THR 8 LEU 10 11 THR 8 LYS 27 12 THR 8 ASN 28 13 PRO 9 LYS 27 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 ILE 14 VAL 53 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 VAL 20 ALA 61 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 PRO 32 ASP 92 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 ILE 85 74 GLN 37 GLU 86 75 VAL 38 GLN 84 76 VAL 38 ILE 85 77 VAL 38 ASN 218 78 PHE 39 PRO 83 79 PHE 39 GLN 84 80 PHE 39 ASN 218 81 PHE 39 ARG 219 82 PHE 39 LEU 220 83 SER 40 ALA 42 84 SER 40 ARG 80 85 SER 40 GLY 81 86 SER 40 MET 82 87 SER 40 PRO 83 88 SER 40 ARG 219 89 SER 40 LEU 220 90 THR 41 GLU 43 91 THR 41 ARG 80 92 THR 41 LEU 220 93 THR 41 LEU 221 94 ALA 42 PRO 79 95 ALA 42 ARG 80 96 GLU 43 ASN 45 97 GLU 43 ALA 78 98 GLU 43 PRO 79 99 GLU 43 ARG 80 100 ASP 44 GLN 46 101 ASP 44 PRO 77 102 ASP 44 ALA 78 103 ASP 44 PRO 79 104 ASN 45 SER 47 105 ASN 45 PRO 77 106 SER 47 LEU 72 107 SER 47 ASP 73 108 SER 47 GLY 74 109 SER 47 ILE 75 110 ALA 48 ASN 71 111 ALA 48 LEU 72 112 ALA 48 ASP 73 113 ALA 48 THR 223 114 VAL 49 PHE 70 115 VAL 49 ASN 71 116 VAL 49 LEU 222 117 VAL 49 THR 223 118 SER 50 GLN 69 119 SER 50 PHE 70 120 SER 50 ASN 71 121 ILE 51 GLY 68 122 ILE 51 GLN 69 123 HIS 52 SER 66 124 HIS 52 LEU 67 125 HIS 52 GLY 68 126 HIS 52 GLN 69 127 VAL 53 LYS 65 128 VAL 53 SER 66 129 VAL 53 LEU 67 130 LEU 54 ASN 64 131 LEU 54 LYS 65 132 LEU 54 SER 66 133 GLN 55 ASN 64 134 ARG 58 ARG 60 135 LYS 59 ALA 61 136 ARG 60 ALA 62 137 ARG 60 ASP 63 138 ALA 61 ASP 63 139 ALA 62 ASN 64 140 LYS 65 LEU 67 141 SER 66 GLY 68 142 LEU 72 GLY 74 143 ASP 73 ILE 75 144 ILE 75 PRO 77 145 ALA 78 ARG 80 146 PRO 79 GLY 81 147 ARG 80 MET 82 148 GLY 81 PRO 83 149 GLN 84 GLU 86 150 ILE 85 ALA 101 151 ILE 85 LYS 102 152 GLU 86 SER 100 153 GLU 86 ALA 101 154 VAL 87 SER 100 155 THR 88 HIS 98 156 THR 88 VAL 99 157 PHE 89 LEU 97 158 PHE 89 HIS 98 159 ASP 90 ILE 96 160 ASP 90 LEU 97 161 ILE 91 ALA 93 162 ILE 91 ASP 94 163 ILE 91 GLY 95 164 ILE 91 ILE 96 165 ILE 91 LEU 97 166 ASP 92 ASP 94 167 ASP 92 GLY 95 168 ALA 93 GLY 95 169 GLY 95 LYS 115 170 ILE 96 THR 113 171 ILE 96 ILE 114 172 ILE 96 LYS 115 173 LEU 97 ILE 112 174 LEU 97 THR 113 175 HIS 98 LYS 111 176 HIS 98 ILE 112 177 HIS 98 THR 113 178 VAL 99 GLN 110 179 VAL 99 LYS 111 180 SER 100 GLU 109 181 SER 100 GLN 110 182 ALA 101 LYS 108 183 ALA 101 GLU 109 184 LYS 102 LYS 104 185 LYS 102 ASN 105 186 LYS 102 SER 106 187 LYS 102 GLY 107 188 LYS 102 LYS 108 189 ASP 103 ASN 105 190 ASP 103 SER 106 191 ASP 103 GLY 107 192 LYS 104 SER 106 193 ASN 105 GLY 107 194 SER 106 LYS 108 195 ILE 114 ALA 116 196 ILE 114 SER 117 197 LYS 115 SER 117 198 ALA 116 SER 118 199 GLY 119 ASN 121 200 LEU 120 GLU 122 201 LEU 120 ASP 123 202 LEU 120 GLU 124 203 ASN 121 ASP 123 204 ASN 121 GLU 124 205 GLU 122 GLU 124 206 GLU 122 ILE 125 207 ASP 123 ILE 125 208 ASP 123 GLN 126 209 GLU 124 GLN 126 210 GLU 124 LYS 127 211 ILE 125 LYS 127 212 ILE 125 MET 128 213 ILE 125 VAL 129 214 GLN 126 MET 128 215 GLN 126 VAL 129 216 GLN 126 ARG 130 217 LYS 127 VAL 129 218 LYS 127 ARG 130 219 LYS 127 ASP 131 220 MET 128 ARG 130 221 MET 128 ASP 131 222 VAL 129 ASP 131 223 VAL 129 ALA 132 224 ARG 130 ALA 132 225 ARG 130 GLU 133 226 ASP 131 GLU 133 227 ASP 131 ALA 134 228 ASP 131 ASN 135 229 ALA 132 ALA 134 230 ALA 132 ASN 135 231 GLU 133 ASN 135 232 GLU 133 ALA 136 233 ALA 134 ALA 136 234 ASN 135 GLU 137 235 ASN 135 ALA 138 236 ALA 136 ALA 138 237 ALA 136 ASP 139 238 ALA 136 ARG 140 239 GLU 137 ASP 139 240 GLU 137 ARG 140 241 GLU 137 LYS 141 242 ALA 138 ARG 140 243 ALA 138 LYS 141 244 ASP 139 LYS 141 245 ASP 139 PHE 142 246 ARG 140 PHE 142 247 ARG 140 GLU 143 248 LYS 141 GLU 143 249 LYS 141 GLU 144 250 PHE 142 GLU 144 251 PHE 142 LEU 145 252 PHE 142 VAL 146 253 GLU 143 LEU 145 254 GLU 143 VAL 146 255 GLU 143 GLN 147 256 GLU 144 VAL 146 257 GLU 144 GLN 147 258 LEU 145 GLN 147 259 LEU 145 THR 148 260 VAL 146 THR 148 261 VAL 146 ARG 149 262 VAL 146 ASN 150 263 GLN 147 ARG 149 264 GLN 147 ASN 150 265 THR 148 ASN 150 266 THR 148 GLN 151 267 THR 148 GLY 152 268 ARG 149 GLN 151 269 ARG 149 GLY 152 270 ARG 149 ASP 153 271 ASN 150 GLY 152 272 ASN 150 ASP 153 273 GLN 151 ASP 153 274 GLN 151 HIS 154 275 GLY 152 HIS 154 276 GLY 152 LEU 155 277 GLY 152 LEU 156 278 ASP 153 LEU 155 279 ASP 153 LEU 156 280 ASP 153 HIS 157 281 HIS 154 LEU 156 282 HIS 154 HIS 157 283 HIS 154 SER 158 284 LEU 155 HIS 157 285 LEU 155 SER 158 286 LEU 155 THR 159 287 LEU 156 SER 158 288 LEU 156 THR 159 289 HIS 157 THR 159 290 HIS 157 ARG 160 291 SER 158 ARG 160 292 SER 158 LYS 161 293 SER 158 GLN 162 294 THR 159 LYS 161 295 THR 159 GLN 162 296 ARG 160 GLN 162 297 ARG 160 VAL 163 298 LYS 161 VAL 163 299 LYS 161 GLU 164 300 GLN 162 GLU 164 301 GLN 162 GLU 165 302 VAL 163 GLU 165 303 VAL 163 ALA 166 304 GLU 164 ALA 166 305 GLU 164 GLY 167 306 GLU 165 GLY 167 307 ALA 166 ASP 168 308 ALA 166 LYS 169 309 GLY 167 LYS 169 310 ASP 168 LEU 170 311 LEU 170 ALA 172 312 LEU 170 ASP 174 313 PRO 171 ASP 173 314 PRO 171 ASP 174 315 ALA 172 ASP 174 316 ALA 172 LYS 175 317 ASP 173 LYS 175 318 ASP 173 THR 176 319 ASP 174 THR 176 320 ASP 174 ALA 177 321 LYS 175 ALA 177 322 LYS 175 ILE 178 323 LYS 175 GLU 179 324 THR 176 ILE 178 325 THR 176 GLU 179 326 ALA 177 GLU 179 327 ALA 177 SER 180 328 ALA 177 ALA 181 329 ILE 178 SER 180 330 ILE 178 ALA 181 331 ILE 178 LEU 182 332 GLU 179 ALA 181 333 GLU 179 LEU 182 334 SER 180 LEU 182 335 SER 180 THR 183 336 ALA 181 THR 183 337 ALA 181 ALA 184 338 ALA 181 LEU 185 339 LEU 182 ALA 184 340 LEU 182 LEU 185 341 THR 183 LEU 185 342 THR 183 GLU 186 343 ALA 184 GLU 186 344 ALA 184 THR 187 345 LEU 185 THR 187 346 LEU 185 ALA 188 347 GLU 186 ALA 188 348 GLU 186 LEU 189 349 THR 187 LEU 189 350 THR 187 LYS 190 351 ALA 188 LYS 190 352 LEU 189 GLY 191 353 GLY 191 ASP 193 354 GLU 192 LYS 194 355 ASP 193 ALA 195 356 ASP 193 ALA 196 357 LYS 194 ALA 196 358 LYS 194 ILE 197 359 LYS 194 GLU 198 360 ALA 195 ILE 197 361 ALA 195 GLU 198 362 ALA 196 GLU 198 363 ALA 196 ALA 199 364 ILE 197 ALA 199 365 ILE 197 LYS 200 366 GLU 198 LYS 200 367 GLU 198 MET 201 368 ALA 199 MET 201 369 ALA 199 GLN 202 370 LYS 200 GLN 202 371 LYS 200 GLU 203 372 LYS 200 LEU 204 373 MET 201 GLU 203 374 MET 201 LEU 204 375 MET 201 ALA 205 376 GLN 202 LEU 204 377 GLN 202 ALA 205 378 GLU 203 ALA 205 379 GLU 203 GLN 206 380 LEU 204 GLN 206 381 LEU 204 VAL 207 382 ALA 205 VAL 207 383 ALA 205 SER 208 384 GLN 206 SER 208 385 VAL 207 GLN 209 386 SER 208 LYS 210 387 SER 208 LEU 211 388 GLN 209 LEU 211 389 GLN 209 MET 212 390 LYS 210 MET 212 391 LYS 210 GLU 213 392 LYS 210 ILE 214 393 LEU 211 GLU 213 394 LEU 211 ILE 214 395 LEU 211 ALA 215 396 MET 212 ILE 214 397 MET 212 ALA 215 398 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -220.145898837571 VDW energy between peptide-group centers: -176.575837403066 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.71741 2 VAL 7 ASN 28 -0.63947 3 VAL 7 THR 29 -0.56313 4 THR 8 LYS 27 -0.33320 5 PRO 9 LYS 27 -0.39695 6 LEU 10 ALA 26 -0.45229 7 LEU 10 GLN 55 -0.61914 8 LEU 10 GLY 56 -0.50715 9 SER 11 ILE 25 -0.56542 10 SER 11 GLN 55 -1.62489 11 LEU 12 THR 23 -0.61944 12 LEU 12 LEU 24 -0.53312 13 LEU 12 LEU 54 -0.36520 14 GLY 13 VAL 53 -0.84722 15 ILE 14 ILE 51 -0.35758 16 ILE 14 HIS 52 -0.74274 17 GLU 15 VAL 20 -0.68121 18 THR 16 GLY 18 -1.12739 19 THR 16 LEU 220 -0.36637 20 GLY 19 ARG 60 -0.49858 21 VAL 20 LYS 59 -0.52847 22 VAL 20 ARG 60 -0.76116 23 ALA 26 ASN 28 -0.53900 24 PRO 32 ILE 91 -0.41289 25 THR 33 ASP 90 -0.61075 26 LYS 34 PHE 89 -0.44396 27 HIS 35 THR 88 -0.49468 28 SER 36 VAL 87 -0.84084 29 PHE 39 GLN 84 -0.33948 30 PHE 39 ARG 219 -0.66073 31 THR 41 ARG 80 -0.32819 32 ALA 42 ARG 80 -0.45907 33 GLU 43 PRO 79 -1.51619 34 ASP 44 ALA 78 -0.34404 35 SER 47 ASP 73 -0.47591 36 SER 47 GLY 74 -0.44013 37 ALA 48 ASN 71 -0.54721 38 ALA 48 LEU 72 -0.60664 39 VAL 49 ASN 71 -0.44101 40 VAL 49 LEU 222 -0.31167 41 VAL 49 THR 223 -1.01877 42 SER 50 PHE 70 -0.45264 43 ILE 51 GLN 69 -0.46058 44 HIS 52 GLY 68 -0.67817 45 VAL 53 SER 66 -0.72864 46 LEU 54 ASN 64 -0.42593 47 LEU 54 LYS 65 -0.66738 48 ARG 60 ALA 62 -1.14066 49 ALA 61 ASP 63 -0.97296 50 PRO 79 GLY 81 -0.56305 51 ILE 85 ALA 101 -0.33620 52 GLU 86 ALA 101 -0.46272 53 PHE 89 HIS 98 -0.54081 54 ASP 90 LEU 97 -0.66489 55 ILE 91 GLY 95 -0.46023 56 ILE 91 ILE 96 -0.43575 57 ASP 92 ASP 94 -1.17911 58 ILE 96 ILE 114 -0.34838 59 LEU 97 THR 113 -0.52096 60 HIS 98 ILE 112 -0.52809 61 VAL 99 LYS 111 -0.55790 62 SER 100 GLU 109 -0.30676 63 SER 100 GLN 110 -0.54944 64 ALA 101 GLU 109 -0.38229 65 LYS 102 GLY 107 -0.85201 66 LYS 102 LYS 108 -0.75257 67 ASP 103 ASN 105 -0.96466 68 ASP 103 SER 106 -0.41134 69 LYS 115 SER 117 -1.05004 70 LEU 120 GLU 124 -0.46830 71 ASN 121 ASP 123 -1.39090 72 ASN 121 GLU 124 -1.09563 73 GLU 122 GLU 124 -3.13744 74 GLU 122 ILE 125 -0.37624 75 GLU 124 GLN 126 -0.82106 76 GLU 124 LYS 127 -0.56997 77 ILE 125 LYS 127 -2.09986 78 ILE 125 MET 128 -0.46478 79 GLN 126 MET 128 -1.64859 80 GLN 126 VAL 129 -1.01699 81 LYS 127 VAL 129 -1.18041 82 LYS 127 ARG 130 -0.50890 83 MET 128 ARG 130 -0.71578 84 MET 128 ASP 131 -0.38511 85 VAL 129 ASP 131 -1.02728 86 ASP 131 GLU 133 -1.02442 87 ASP 131 ALA 134 -0.44357 88 ALA 132 ALA 134 -1.02732 89 ALA 132 ASN 135 -0.91260 90 GLU 133 ASN 135 -3.47168 91 ASN 135 GLU 137 -0.76264 92 ASN 135 ALA 138 -0.36108 93 ALA 136 ALA 138 -1.02637 94 ALA 136 ASP 139 -0.67831 95 GLU 137 ASP 139 -3.77794 96 GLU 137 ARG 140 -1.11706 97 ALA 138 ARG 140 -0.97348 98 ALA 138 LYS 141 -0.61005 99 ASP 139 LYS 141 -1.24350 100 LYS 141 GLU 143 -1.08593 101 LYS 141 GLU 144 -0.42694 102 PHE 142 GLU 144 -0.89772 103 PHE 142 LEU 145 -0.54942 104 GLU 143 LEU 145 -2.32651 105 GLU 143 VAL 146 -0.68925 106 GLU 144 VAL 146 -0.76526 107 GLU 144 GLN 147 -0.46048 108 LEU 145 GLN 147 -1.35562 109 GLN 147 ARG 149 -0.81179 110 GLN 147 ASN 150 -0.47383 111 THR 148 ASN 150 -1.19687 112 THR 148 GLN 151 -0.64526 113 ARG 149 GLN 151 -5.21531 114 ARG 149 GLY 152 -1.28421 115 ASN 150 GLY 152 -0.90465 116 GLN 151 ASP 153 -0.79518 117 GLN 151 HIS 154 -0.34776 118 GLY 152 HIS 154 -1.33631 119 GLY 152 LEU 155 -0.58425 120 ASP 153 LEU 155 -1.16173 121 ASP 153 LEU 156 -0.48949 122 HIS 154 LEU 156 -0.83402 123 HIS 154 HIS 157 -0.43881 124 LEU 155 HIS 157 -0.81435 125 LEU 155 SER 158 -0.47994 126 LEU 156 SER 158 -0.98021 127 LEU 156 THR 159 -0.58247 128 HIS 157 THR 159 -0.96050 129 THR 159 LYS 161 -0.88694 130 THR 159 GLN 162 -0.32062 131 ARG 160 GLN 162 -0.50710 132 LYS 161 VAL 163 -1.10096 133 VAL 163 GLU 165 -0.96077 134 VAL 163 ALA 166 -0.53537 135 GLU 164 ALA 166 -3.55774 136 ALA 166 ASP 168 -0.89693 137 ALA 166 LYS 169 -0.45210 138 GLY 167 LYS 169 -0.73031 139 PRO 171 ASP 173 -1.08416 140 PRO 171 ASP 174 -0.49020 141 ALA 172 ASP 174 -1.03377 142 ALA 172 LYS 175 -0.36943 143 ASP 173 LYS 175 -0.72472 144 ASP 174 THR 176 -0.93782 145 LYS 175 ALA 177 -0.64895 146 LYS 175 ILE 178 -0.35664 147 THR 176 ILE 178 -0.88691 148 THR 176 GLU 179 -0.43953 149 ALA 177 GLU 179 -1.17033 150 ALA 177 SER 180 -0.59153 151 ILE 178 SER 180 -1.32486 152 ILE 178 ALA 181 -0.63727 153 GLU 179 ALA 181 -0.99318 154 GLU 179 LEU 182 -0.39911 155 SER 180 LEU 182 -1.02998 156 SER 180 THR 183 -0.41302 157 ALA 181 THR 183 -1.16587 158 ALA 181 ALA 184 -0.52145 159 LEU 182 ALA 184 -1.10046 160 LEU 182 LEU 185 -0.49062 161 THR 183 LEU 185 -1.08907 162 THR 183 GLU 186 -0.40796 163 ALA 184 GLU 186 -1.04416 164 ALA 184 THR 187 -0.45680 165 LEU 185 THR 187 -1.08469 166 LEU 185 ALA 188 -0.40916 167 GLU 186 ALA 188 -0.85593 168 GLU 186 LEU 189 -0.33454 169 THR 187 LEU 189 -1.17496 170 ALA 188 LYS 190 -0.95580 171 ASP 193 ALA 195 -1.06599 172 ASP 193 ALA 196 -0.35039 173 LYS 194 ALA 196 -0.79218 174 LYS 194 ILE 197 -0.48696 175 ALA 195 ILE 197 -1.39013 176 ALA 195 GLU 198 -0.80047 177 ALA 196 GLU 198 -1.40661 178 ILE 197 ALA 199 -0.56053 179 GLU 198 LYS 200 -0.68448 180 GLU 198 MET 201 -0.38075 181 ALA 199 MET 201 -1.19924 182 ALA 199 GLN 202 -0.68311 183 LYS 200 GLN 202 -2.36835 184 LYS 200 GLU 203 -0.76062 185 MET 201 GLU 203 -0.94396 186 MET 201 LEU 204 -0.41605 187 GLN 202 LEU 204 -0.98352 188 GLN 202 ALA 205 -0.50719 189 GLU 203 ALA 205 -1.13757 190 GLU 203 GLN 206 -0.42931 191 LEU 204 GLN 206 -1.06018 192 LEU 204 VAL 207 -0.42848 193 ALA 205 VAL 207 -0.64917 194 SER 208 LYS 210 -0.85199 195 SER 208 LEU 211 -0.33250 196 GLN 209 LEU 211 -0.74618 197 GLN 209 MET 212 -0.37208 198 LYS 210 MET 212 -1.34993 199 LYS 210 GLU 213 -0.52409 200 LEU 211 GLU 213 -1.25555 201 LEU 211 ILE 214 -0.62802 202 MET 212 ILE 214 -1.13372 203 MET 212 ALA 215 -0.46112 204 GLU 213 ALA 215 -0.78689 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.71741 2 VAL 7 ASN 28 -0.63947 3 PRO 9 LYS 27 -0.39695 4 LEU 10 ALA 26 -0.45229 5 LEU 10 GLY 56 -0.50715 6 SER 11 ILE 25 -0.56542 7 SER 11 GLN 55 -1.62489 8 LEU 12 THR 23 -0.61944 9 LEU 12 LEU 54 -0.36520 10 GLY 13 VAL 53 -0.84722 11 ILE 14 HIS 52 -0.74274 12 GLU 15 VAL 20 -0.68121 13 THR 16 GLY 18 -1.12739 14 THR 16 LEU 220 -0.36637 15 VAL 20 ARG 60 -0.76116 16 ALA 26 ASN 28 -0.53900 17 PRO 32 ILE 91 -0.41289 18 THR 33 ASP 90 -0.61075 19 LYS 34 PHE 89 -0.44396 20 HIS 35 THR 88 -0.49468 21 SER 36 VAL 87 -0.84084 22 PHE 39 GLN 84 -0.33948 23 PHE 39 ARG 219 -0.66073 24 ALA 42 ARG 80 -0.45907 25 GLU 43 PRO 79 -1.51619 26 ASP 44 ALA 78 -0.34404 27 SER 47 ASP 73 -0.47591 28 ALA 48 LEU 72 -0.60664 29 VAL 49 ASN 71 -0.44101 30 VAL 49 THR 223 -1.01877 31 SER 50 PHE 70 -0.45264 32 ILE 51 GLN 69 -0.46058 33 HIS 52 GLY 68 -0.67817 34 VAL 53 SER 66 -0.72864 35 LEU 54 LYS 65 -0.66738 36 ARG 60 ALA 62 -1.14066 37 ALA 61 ASP 63 -0.97296 38 PRO 79 GLY 81 -0.56305 39 GLU 86 ALA 101 -0.46272 40 PHE 89 HIS 98 -0.54081 41 ASP 90 LEU 97 -0.66489 42 ILE 91 GLY 95 -0.46023 43 ASP 92 ASP 94 -1.17911 44 ILE 96 ILE 114 -0.34838 45 LEU 97 THR 113 -0.52096 46 HIS 98 ILE 112 -0.52809 47 VAL 99 LYS 111 -0.55790 48 SER 100 GLN 110 -0.54944 49 ALA 101 GLU 109 -0.38229 50 LYS 102 GLY 107 -0.85201 51 ASP 103 ASN 105 -0.96466 52 ASP 103 SER 106 -0.41134 53 LYS 115 SER 117 -1.05004 54 LEU 120 GLU 124 -0.46830 55 ASN 121 ASP 123 -1.39090 56 ASN 121 GLU 124 -1.09563 57 GLU 122 GLU 124 -3.13744 58 GLU 122 ILE 125 -0.37624 59 GLU 124 GLN 126 -0.82106 60 GLU 124 LYS 127 -0.56997 61 ILE 125 LYS 127 -2.09986 62 ILE 125 MET 128 -0.46478 63 GLN 126 MET 128 -1.64859 64 GLN 126 VAL 129 -1.01699 65 LYS 127 VAL 129 -1.18041 66 LYS 127 ARG 130 -0.50890 67 MET 128 ARG 130 -0.71578 68 MET 128 ASP 131 -0.38511 69 VAL 129 ASP 131 -1.02728 70 ASP 131 GLU 133 -1.02442 71 ASP 131 ALA 134 -0.44357 72 ALA 132 ALA 134 -1.02732 73 ALA 132 ASN 135 -0.91260 74 GLU 133 ASN 135 -3.47168 75 ASN 135 GLU 137 -0.76264 76 ASN 135 ALA 138 -0.36108 77 ALA 136 ALA 138 -1.02637 78 ALA 136 ASP 139 -0.67831 79 GLU 137 ASP 139 -3.77794 80 GLU 137 ARG 140 -1.11706 81 ALA 138 ARG 140 -0.97348 82 ALA 138 LYS 141 -0.61005 83 ASP 139 LYS 141 -1.24350 84 LYS 141 GLU 143 -1.08593 85 LYS 141 GLU 144 -0.42694 86 PHE 142 GLU 144 -0.89772 87 PHE 142 LEU 145 -0.54942 88 GLU 143 LEU 145 -2.32651 89 GLU 143 VAL 146 -0.68925 90 GLU 144 VAL 146 -0.76526 91 GLU 144 GLN 147 -0.46048 92 LEU 145 GLN 147 -1.35562 93 GLN 147 ARG 149 -0.81179 94 GLN 147 ASN 150 -0.47383 95 THR 148 ASN 150 -1.19687 96 THR 148 GLN 151 -0.64526 97 ARG 149 GLN 151 -5.21531 98 ARG 149 GLY 152 -1.28421 99 ASN 150 GLY 152 -0.90465 100 GLN 151 ASP 153 -0.79518 101 GLN 151 HIS 154 -0.34776 102 GLY 152 HIS 154 -1.33631 103 GLY 152 LEU 155 -0.58425 104 ASP 153 LEU 155 -1.16173 105 ASP 153 LEU 156 -0.48949 106 HIS 154 LEU 156 -0.83402 107 HIS 154 HIS 157 -0.43881 108 LEU 155 HIS 157 -0.81435 109 LEU 155 SER 158 -0.47994 110 LEU 156 SER 158 -0.98021 111 LEU 156 THR 159 -0.58247 112 HIS 157 THR 159 -0.96050 113 THR 159 LYS 161 -0.88694 114 THR 159 GLN 162 -0.32062 115 ARG 160 GLN 162 -0.50710 116 LYS 161 VAL 163 -1.10096 117 VAL 163 GLU 165 -0.96077 118 VAL 163 ALA 166 -0.53537 119 GLU 164 ALA 166 -3.55774 120 ALA 166 ASP 168 -0.89693 121 ALA 166 LYS 169 -0.45210 122 GLY 167 LYS 169 -0.73031 123 PRO 171 ASP 173 -1.08416 124 PRO 171 ASP 174 -0.49020 125 ALA 172 ASP 174 -1.03377 126 ALA 172 LYS 175 -0.36943 127 ASP 173 LYS 175 -0.72472 128 ASP 174 THR 176 -0.93782 129 LYS 175 ALA 177 -0.64895 130 LYS 175 ILE 178 -0.35664 131 THR 176 ILE 178 -0.88691 132 THR 176 GLU 179 -0.43953 133 ALA 177 GLU 179 -1.17033 134 ALA 177 SER 180 -0.59153 135 ILE 178 SER 180 -1.32486 136 ILE 178 ALA 181 -0.63727 137 GLU 179 ALA 181 -0.99318 138 GLU 179 LEU 182 -0.39911 139 SER 180 LEU 182 -1.02998 140 SER 180 THR 183 -0.41302 141 ALA 181 THR 183 -1.16587 142 ALA 181 ALA 184 -0.52145 143 LEU 182 ALA 184 -1.10046 144 LEU 182 LEU 185 -0.49062 145 THR 183 LEU 185 -1.08907 146 THR 183 GLU 186 -0.40796 147 ALA 184 GLU 186 -1.04416 148 ALA 184 THR 187 -0.45680 149 LEU 185 THR 187 -1.08469 150 LEU 185 ALA 188 -0.40916 151 GLU 186 ALA 188 -0.85593 152 GLU 186 LEU 189 -0.33454 153 THR 187 LEU 189 -1.17496 154 ALA 188 LYS 190 -0.95580 155 ASP 193 ALA 195 -1.06599 156 ASP 193 ALA 196 -0.35039 157 LYS 194 ALA 196 -0.79218 158 LYS 194 ILE 197 -0.48696 159 ALA 195 ILE 197 -1.39013 160 ALA 195 GLU 198 -0.80047 161 ALA 196 GLU 198 -1.40661 162 ILE 197 ALA 199 -0.56053 163 GLU 198 LYS 200 -0.68448 164 GLU 198 MET 201 -0.38075 165 ALA 199 MET 201 -1.19924 166 ALA 199 GLN 202 -0.68311 167 LYS 200 GLN 202 -2.36835 168 LYS 200 GLU 203 -0.76062 169 MET 201 GLU 203 -0.94396 170 MET 201 LEU 204 -0.41605 171 GLN 202 LEU 204 -0.98352 172 GLN 202 ALA 205 -0.50719 173 GLU 203 ALA 205 -1.13757 174 GLU 203 GLN 206 -0.42931 175 LEU 204 GLN 206 -1.06018 176 LEU 204 VAL 207 -0.42848 177 ALA 205 VAL 207 -0.64917 178 SER 208 LYS 210 -0.85199 179 SER 208 LEU 211 -0.33250 180 GLN 209 LEU 211 -0.74618 181 GLN 209 MET 212 -0.37208 182 LYS 210 MET 212 -1.34993 183 LYS 210 GLU 213 -0.52409 184 LEU 211 GLU 213 -1.25555 185 LEU 211 ILE 214 -0.62802 186 MET 212 ILE 214 -1.13372 187 MET 212 ALA 215 -0.46112 188 GLU 213 ALA 215 -0.78689 Helix 1 123 131 Helix 2 135 142 Helix 3 150 159 Helix 4 174 190 Helix 5 193 199 Helix 6 200 208 Helix 7 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 14 56 51 antiparallel beta 3 31 36 91 86 antiparallel beta 4 41 44 80 77 antiparallel beta 5 46 52 73 67 antiparallel beta 6 95 101 114 108 UNRES seq: beta 9 12 28 25 beta 10 15 57 52 beta 32 37 92 87 beta 42 45 81 78 beta 47 53 74 68 beta 96 102 115 109 helix 124 132 helix 136 143 helix 151 160 helix 175 191 helix 194 200 helix 201 209 helix 210 216 roznica 0.430407907109100 1 roznica 0.437368637749715 1 roznica 0.444322377509469 1 roznica 0.451267813853947 1 roznica 0.458195599690067 1 roznica 0.465091719095324 1 roznica 0.471941905597843 1 roznica 0.478733811678394 1 roznica 0.485457064078494 1 roznica 0.492102585042673 1 PP contact map: 1 VAL 2 LEU 4 2 LEU 5 THR 30 3 ASP 6 THR 29 4 ASP 6 THR 30 5 VAL 7 PRO 9 6 VAL 7 LYS 27 7 VAL 7 ASN 28 8 VAL 7 THR 29 9 VAL 7 THR 30 10 THR 8 LEU 10 11 THR 8 LYS 27 12 THR 8 ASN 28 13 PRO 9 LYS 27 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 ILE 14 VAL 53 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 MET 17 LEU 221 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 VAL 20 ALA 61 58 THR 23 ILE 25 59 ALA 26 ASN 28 60 LYS 27 THR 29 61 THR 30 PRO 32 62 ILE 31 ILE 91 63 ILE 31 ASP 92 64 PRO 32 ASP 90 65 PRO 32 ILE 91 66 THR 33 PHE 89 67 THR 33 ASP 90 68 LYS 34 THR 88 69 LYS 34 PHE 89 70 HIS 35 VAL 87 71 HIS 35 THR 88 72 SER 36 GLU 86 73 SER 36 VAL 87 74 GLN 37 GLU 86 75 VAL 38 GLN 84 76 VAL 38 ASN 218 77 VAL 38 ARG 219 78 PHE 39 PRO 83 79 PHE 39 GLN 84 80 PHE 39 ASN 218 81 PHE 39 ARG 219 82 PHE 39 LEU 220 83 SER 40 ALA 42 84 SER 40 ARG 80 85 SER 40 GLY 81 86 SER 40 MET 82 87 SER 40 PRO 83 88 SER 40 ARG 219 89 SER 40 LEU 220 90 THR 41 GLU 43 91 THR 41 ARG 80 92 THR 41 LEU 220 93 THR 41 LEU 221 94 ALA 42 PRO 79 95 ALA 42 ARG 80 96 GLU 43 ASN 45 97 GLU 43 ALA 78 98 GLU 43 PRO 79 99 GLU 43 ARG 80 100 ASP 44 GLN 46 101 ASP 44 PRO 77 102 ASP 44 ALA 78 103 ASP 44 PRO 79 104 ASN 45 SER 47 105 ASN 45 PRO 77 106 GLN 46 ALA 48 107 SER 47 LEU 72 108 SER 47 ASP 73 109 SER 47 GLY 74 110 SER 47 ILE 75 111 ALA 48 ASN 71 112 ALA 48 LEU 72 113 ALA 48 ASP 73 114 ALA 48 THR 223 115 VAL 49 PHE 70 116 VAL 49 ASN 71 117 VAL 49 LEU 222 118 VAL 49 THR 223 119 SER 50 GLN 69 120 SER 50 PHE 70 121 SER 50 ASN 71 122 ILE 51 GLY 68 123 ILE 51 GLN 69 124 HIS 52 SER 66 125 HIS 52 LEU 67 126 HIS 52 GLY 68 127 HIS 52 GLN 69 128 VAL 53 LYS 65 129 VAL 53 SER 66 130 VAL 53 LEU 67 131 LEU 54 ASN 64 132 LEU 54 LYS 65 133 LEU 54 SER 66 134 GLN 55 ASN 64 135 ARG 58 ARG 60 136 LYS 59 ALA 61 137 ARG 60 ALA 62 138 ARG 60 ASP 63 139 ALA 61 ASP 63 140 ALA 62 ASN 64 141 LYS 65 LEU 67 142 SER 66 GLY 68 143 LEU 72 GLY 74 144 ASP 73 ILE 75 145 ILE 75 PRO 77 146 ALA 78 ARG 80 147 PRO 79 GLY 81 148 ARG 80 MET 82 149 GLY 81 PRO 83 150 PRO 83 ILE 85 151 ILE 85 ALA 101 152 ILE 85 LYS 102 153 GLU 86 SER 100 154 GLU 86 ALA 101 155 VAL 87 SER 100 156 THR 88 HIS 98 157 THR 88 VAL 99 158 PHE 89 LEU 97 159 PHE 89 HIS 98 160 ASP 90 ILE 96 161 ASP 90 LEU 97 162 ASP 90 HIS 98 163 ILE 91 ALA 93 164 ILE 91 ASP 94 165 ILE 91 GLY 95 166 ILE 91 ILE 96 167 ILE 91 LEU 97 168 ASP 92 ASP 94 169 ASP 92 GLY 95 170 ALA 93 GLY 95 171 GLY 95 LYS 115 172 ILE 96 THR 113 173 ILE 96 ILE 114 174 ILE 96 LYS 115 175 LEU 97 ILE 112 176 LEU 97 THR 113 177 HIS 98 LYS 111 178 HIS 98 ILE 112 179 HIS 98 THR 113 180 VAL 99 GLN 110 181 VAL 99 LYS 111 182 SER 100 GLU 109 183 SER 100 GLN 110 184 ALA 101 LYS 108 185 ALA 101 GLU 109 186 LYS 102 LYS 104 187 LYS 102 ASN 105 188 LYS 102 SER 106 189 LYS 102 GLY 107 190 LYS 102 LYS 108 191 ASP 103 ASN 105 192 ASP 103 SER 106 193 ASP 103 GLY 107 194 LYS 104 SER 106 195 ASN 105 GLY 107 196 SER 106 LYS 108 197 ILE 114 ALA 116 198 ILE 114 SER 117 199 LYS 115 SER 117 200 ALA 116 SER 118 201 GLY 119 ASN 121 202 LEU 120 GLU 122 203 LEU 120 ASP 123 204 LEU 120 GLU 124 205 ASN 121 ASP 123 206 ASN 121 GLU 124 207 GLU 122 GLU 124 208 GLU 122 ILE 125 209 ASP 123 ILE 125 210 ASP 123 GLN 126 211 GLU 124 GLN 126 212 GLU 124 LYS 127 213 ILE 125 LYS 127 214 ILE 125 MET 128 215 ILE 125 VAL 129 216 GLN 126 MET 128 217 GLN 126 VAL 129 218 GLN 126 ARG 130 219 LYS 127 VAL 129 220 LYS 127 ARG 130 221 LYS 127 ASP 131 222 MET 128 ARG 130 223 MET 128 ASP 131 224 VAL 129 ASP 131 225 VAL 129 ALA 132 226 ARG 130 ALA 132 227 ARG 130 GLU 133 228 ASP 131 GLU 133 229 ASP 131 ALA 134 230 ASP 131 ASN 135 231 ALA 132 ALA 134 232 ALA 132 ASN 135 233 GLU 133 ASN 135 234 GLU 133 ALA 136 235 ALA 134 ALA 136 236 ASN 135 GLU 137 237 ASN 135 ALA 138 238 ALA 136 ALA 138 239 ALA 136 ASP 139 240 ALA 136 ARG 140 241 GLU 137 ASP 139 242 GLU 137 ARG 140 243 GLU 137 LYS 141 244 ALA 138 ARG 140 245 ALA 138 LYS 141 246 ASP 139 LYS 141 247 ASP 139 PHE 142 248 ARG 140 PHE 142 249 ARG 140 GLU 143 250 LYS 141 GLU 143 251 LYS 141 GLU 144 252 PHE 142 GLU 144 253 PHE 142 LEU 145 254 PHE 142 VAL 146 255 GLU 143 LEU 145 256 GLU 143 VAL 146 257 GLU 143 GLN 147 258 GLU 144 VAL 146 259 GLU 144 GLN 147 260 LEU 145 GLN 147 261 LEU 145 THR 148 262 VAL 146 THR 148 263 VAL 146 ARG 149 264 VAL 146 ASN 150 265 GLN 147 ARG 149 266 GLN 147 ASN 150 267 THR 148 ASN 150 268 THR 148 GLN 151 269 THR 148 GLY 152 270 ARG 149 GLN 151 271 ARG 149 GLY 152 272 ARG 149 ASP 153 273 ASN 150 GLY 152 274 ASN 150 ASP 153 275 GLN 151 ASP 153 276 GLN 151 HIS 154 277 GLY 152 HIS 154 278 GLY 152 LEU 155 279 GLY 152 LEU 156 280 ASP 153 LEU 155 281 ASP 153 LEU 156 282 ASP 153 HIS 157 283 HIS 154 LEU 156 284 HIS 154 HIS 157 285 HIS 154 SER 158 286 LEU 155 HIS 157 287 LEU 155 SER 158 288 LEU 155 THR 159 289 LEU 156 SER 158 290 LEU 156 THR 159 291 HIS 157 THR 159 292 HIS 157 ARG 160 293 SER 158 ARG 160 294 SER 158 LYS 161 295 SER 158 GLN 162 296 THR 159 LYS 161 297 THR 159 GLN 162 298 ARG 160 GLN 162 299 ARG 160 VAL 163 300 LYS 161 VAL 163 301 LYS 161 GLU 164 302 GLN 162 GLU 164 303 GLN 162 GLU 165 304 VAL 163 GLU 165 305 VAL 163 ALA 166 306 GLU 164 ALA 166 307 GLU 164 GLY 167 308 GLU 165 GLY 167 309 ALA 166 ASP 168 310 ALA 166 LYS 169 311 GLY 167 LYS 169 312 ASP 168 LEU 170 313 LEU 170 ALA 172 314 LEU 170 ASP 174 315 PRO 171 ASP 173 316 PRO 171 ASP 174 317 ALA 172 ASP 174 318 ALA 172 LYS 175 319 ASP 173 LYS 175 320 ASP 173 THR 176 321 ASP 174 THR 176 322 ASP 174 ALA 177 323 LYS 175 ALA 177 324 LYS 175 ILE 178 325 LYS 175 GLU 179 326 THR 176 ILE 178 327 THR 176 GLU 179 328 ALA 177 GLU 179 329 ALA 177 SER 180 330 ALA 177 ALA 181 331 ILE 178 SER 180 332 ILE 178 ALA 181 333 ILE 178 LEU 182 334 GLU 179 ALA 181 335 GLU 179 LEU 182 336 SER 180 LEU 182 337 SER 180 THR 183 338 ALA 181 THR 183 339 ALA 181 ALA 184 340 ALA 181 LEU 185 341 LEU 182 ALA 184 342 LEU 182 LEU 185 343 THR 183 LEU 185 344 THR 183 GLU 186 345 ALA 184 GLU 186 346 ALA 184 THR 187 347 LEU 185 THR 187 348 LEU 185 ALA 188 349 GLU 186 ALA 188 350 GLU 186 LEU 189 351 THR 187 LEU 189 352 THR 187 LYS 190 353 ALA 188 LYS 190 354 LEU 189 GLY 191 355 GLY 191 ASP 193 356 GLU 192 LYS 194 357 ASP 193 ALA 195 358 ASP 193 ALA 196 359 LYS 194 ALA 196 360 LYS 194 ILE 197 361 LYS 194 GLU 198 362 ALA 195 ILE 197 363 ALA 195 GLU 198 364 ALA 196 GLU 198 365 ALA 196 ALA 199 366 ILE 197 ALA 199 367 ILE 197 LYS 200 368 GLU 198 LYS 200 369 GLU 198 MET 201 370 ALA 199 MET 201 371 ALA 199 GLN 202 372 ALA 199 GLU 203 373 LYS 200 GLN 202 374 LYS 200 GLU 203 375 LYS 200 LEU 204 376 MET 201 GLU 203 377 MET 201 LEU 204 378 MET 201 ALA 205 379 GLN 202 LEU 204 380 GLN 202 ALA 205 381 GLU 203 ALA 205 382 GLU 203 GLN 206 383 LEU 204 GLN 206 384 LEU 204 VAL 207 385 ALA 205 VAL 207 386 ALA 205 SER 208 387 GLN 206 SER 208 388 VAL 207 GLN 209 389 SER 208 LYS 210 390 SER 208 LEU 211 391 GLN 209 LEU 211 392 GLN 209 MET 212 393 LYS 210 MET 212 394 LYS 210 GLU 213 395 LYS 210 ILE 214 396 LEU 211 GLU 213 397 LEU 211 ILE 214 398 LEU 211 ALA 215 399 MET 212 ILE 214 400 MET 212 ALA 215 401 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -228.150988609073 VDW energy between peptide-group centers: 20.6974192548139 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.70494 2 VAL 7 ASN 28 -0.62478 3 VAL 7 THR 29 -0.58732 4 THR 8 LYS 27 -0.32284 5 PRO 9 LYS 27 -0.39039 6 LEU 10 ALA 26 -0.46940 7 LEU 10 GLN 55 -0.66309 8 LEU 10 GLY 56 -0.53617 9 SER 11 ILE 25 -0.59418 10 SER 11 GLN 55 -1.72235 11 LEU 12 THR 23 -0.55722 12 LEU 12 LEU 24 -0.46800 13 LEU 12 LEU 54 -0.41202 14 GLY 13 MET 21 -0.32866 15 GLY 13 THR 22 -0.30558 16 GLY 13 VAL 53 -0.72914 17 ILE 14 HIS 52 -0.56197 18 GLU 15 GLY 19 -0.30690 19 GLU 15 VAL 20 -0.77689 20 THR 16 GLY 18 -1.56602 21 GLY 19 ARG 60 -0.50490 22 VAL 20 LYS 59 -0.52148 23 VAL 20 ARG 60 -0.72296 24 ALA 26 ASN 28 -0.54762 25 PRO 32 ILE 91 -0.40937 26 THR 33 ASP 90 -0.58942 27 LYS 34 PHE 89 -0.41019 28 HIS 35 THR 88 -0.49013 29 SER 36 VAL 87 -0.86168 30 PHE 39 ARG 219 -0.69675 31 THR 41 ARG 80 -0.31830 32 ALA 42 ARG 80 -0.51197 33 GLU 43 PRO 79 -1.77353 34 ASP 44 ALA 78 -0.33420 35 SER 47 ASP 73 -0.45284 36 SER 47 GLY 74 -0.47225 37 ALA 48 ASN 71 -0.48680 38 ALA 48 LEU 72 -0.75568 39 VAL 49 ASN 71 -0.47337 40 VAL 49 THR 223 -0.96264 41 SER 50 PHE 70 -0.48917 42 ILE 51 GLN 69 -0.49526 43 HIS 52 GLY 68 -0.74266 44 VAL 53 SER 66 -0.86971 45 LEU 54 ASN 64 -0.42107 46 LEU 54 LYS 65 -0.66869 47 ARG 60 ALA 62 -1.16253 48 ALA 61 ASP 63 -0.97724 49 PRO 79 GLY 81 -0.56996 50 ILE 85 ALA 101 -0.49091 51 GLU 86 ALA 101 -0.47173 52 PHE 89 HIS 98 -0.53932 53 ASP 90 LEU 97 -0.66286 54 ILE 91 GLY 95 -0.46147 55 ILE 91 ILE 96 -0.43585 56 ASP 92 ASP 94 -1.20485 57 ILE 96 ILE 114 -0.33237 58 LEU 97 THR 113 -0.52665 59 HIS 98 ILE 112 -0.52666 60 VAL 99 LYS 111 -0.59848 61 SER 100 GLU 109 -0.35815 62 SER 100 GLN 110 -0.59148 63 ALA 101 GLU 109 -0.35323 64 LYS 102 GLY 107 -0.93566 65 LYS 102 LYS 108 -0.63633 66 ASP 103 ASN 105 -0.82244 67 ASP 103 SER 106 -0.35023 68 LYS 115 SER 117 -1.07291 69 LEU 120 GLU 124 -0.49573 70 ASN 121 ASP 123 -1.46695 71 ASN 121 GLU 124 -1.26798 72 GLU 122 GLU 124 -3.75722 73 GLU 122 ILE 125 -0.38122 74 GLU 124 GLN 126 -0.72216 75 GLU 124 LYS 127 -0.53660 76 ILE 125 LYS 127 -2.23920 77 ILE 125 MET 128 -0.42550 78 GLN 126 MET 128 -1.89975 79 GLN 126 VAL 129 -1.15753 80 LYS 127 VAL 129 -1.16749 81 LYS 127 ARG 130 -0.52894 82 MET 128 ARG 130 -0.74977 83 MET 128 ASP 131 -0.41533 84 VAL 129 ASP 131 -1.05392 85 ASP 131 GLU 133 -0.92929 86 ASP 131 ALA 134 -0.41579 87 ALA 132 ALA 134 -0.99417 88 ALA 132 ASN 135 -0.98972 89 GLU 133 ASN 135 -4.46545 90 ASN 135 GLU 137 -0.70795 91 ASN 135 ALA 138 -0.34565 92 ALA 136 ALA 138 -1.06779 93 ALA 136 ASP 139 -0.66638 94 GLU 137 ASP 139 -4.57457 95 GLU 137 ARG 140 -1.28295 96 ALA 138 ARG 140 -1.06408 97 ALA 138 LYS 141 -0.65487 98 ASP 139 LYS 141 -1.24804 99 LYS 141 GLU 143 -1.02638 100 LYS 141 GLU 144 -0.41699 101 PHE 142 GLU 144 -0.89092 102 PHE 142 LEU 145 -0.52048 103 GLU 143 LEU 145 -2.73319 104 GLU 143 VAL 146 -0.71867 105 GLU 144 VAL 146 -0.70159 106 GLU 144 GLN 147 -0.45056 107 LEU 145 GLN 147 -1.42069 108 GLN 147 ARG 149 -0.76226 109 GLN 147 ASN 150 -0.46793 110 THR 148 ASN 150 -1.21694 111 THR 148 GLN 151 -0.54770 112 ARG 149 GLN 151 -7.08673 113 ARG 149 GLY 152 -1.40689 114 ASN 150 GLY 152 -0.90223 115 GLN 151 ASP 153 -0.80949 116 GLN 151 HIS 154 -0.34807 117 GLY 152 HIS 154 -1.53012 118 GLY 152 LEU 155 -0.60537 119 ASP 153 LEU 155 -1.19177 120 ASP 153 LEU 156 -0.48824 121 HIS 154 LEU 156 -0.83149 122 HIS 154 HIS 157 -0.43647 123 LEU 155 HIS 157 -0.85119 124 LEU 155 SER 158 -0.50214 125 LEU 156 SER 158 -1.04183 126 LEU 156 THR 159 -0.62249 127 HIS 157 THR 159 -0.96109 128 THR 159 LYS 161 -0.85722 129 THR 159 GLN 162 -0.30319 130 LYS 161 VAL 163 -1.06348 131 VAL 163 GLU 165 -0.83097 132 VAL 163 ALA 166 -0.51945 133 GLU 164 ALA 166 -4.13076 134 ALA 166 ASP 168 -0.93438 135 ALA 166 LYS 169 -0.47441 136 GLY 167 LYS 169 -0.78581 137 PRO 171 ASP 173 -1.16034 138 PRO 171 ASP 174 -0.52234 139 ALA 172 ASP 174 -1.09174 140 ALA 172 LYS 175 -0.37491 141 ASP 173 LYS 175 -0.75191 142 ASP 174 THR 176 -0.94604 143 LYS 175 ALA 177 -0.63523 144 LYS 175 ILE 178 -0.35239 145 THR 176 ILE 178 -0.95142 146 THR 176 GLU 179 -0.46263 147 ALA 177 GLU 179 -1.20597 148 ALA 177 SER 180 -0.62238 149 ILE 178 SER 180 -1.41336 150 ILE 178 ALA 181 -0.63562 151 GLU 179 ALA 181 -0.95530 152 GLU 179 LEU 182 -0.39147 153 SER 180 LEU 182 -1.04906 154 SER 180 THR 183 -0.40616 155 ALA 181 THR 183 -1.20751 156 ALA 181 ALA 184 -0.51903 157 LEU 182 ALA 184 -1.09902 158 LEU 182 LEU 185 -0.49164 159 THR 183 LEU 185 -1.12898 160 THR 183 GLU 186 -0.41656 161 ALA 184 GLU 186 -1.10380 162 ALA 184 THR 187 -0.46924 163 LEU 185 THR 187 -1.10281 164 LEU 185 ALA 188 -0.40662 165 GLU 186 ALA 188 -0.85017 166 GLU 186 LEU 189 -0.33547 167 THR 187 LEU 189 -1.22233 168 ALA 188 LYS 190 -0.97383 169 ASP 193 ALA 195 -1.07176 170 ASP 193 ALA 196 -0.34372 171 LYS 194 ALA 196 -0.77262 172 LYS 194 ILE 197 -0.49131 173 ALA 195 ILE 197 -1.49362 174 ALA 195 GLU 198 -0.85288 175 ALA 196 GLU 198 -1.43971 176 ILE 197 ALA 199 -0.55710 177 GLU 198 LYS 200 -0.65169 178 GLU 198 MET 201 -0.37712 179 ALA 199 MET 201 -1.36794 180 ALA 199 GLN 202 -0.69923 181 LYS 200 GLN 202 -2.70324 182 LYS 200 GLU 203 -0.77557 183 MET 201 GLU 203 -0.96179 184 MET 201 LEU 204 -0.39557 185 GLN 202 LEU 204 -1.00260 186 GLN 202 ALA 205 -0.50501 187 GLU 203 ALA 205 -1.14084 188 GLU 203 GLN 206 -0.43641 189 LEU 204 GLN 206 -1.13959 190 LEU 204 VAL 207 -0.44090 191 ALA 205 VAL 207 -0.67336 192 SER 208 LYS 210 -0.85049 193 SER 208 LEU 211 -0.31955 194 GLN 209 LEU 211 -0.72615 195 GLN 209 MET 212 -0.36356 196 LYS 210 MET 212 -1.37547 197 LYS 210 GLU 213 -0.53930 198 LEU 211 GLU 213 -1.30691 199 LEU 211 ILE 214 -0.65162 200 MET 212 ILE 214 -1.14999 201 MET 212 ALA 215 -0.45795 202 GLU 213 ALA 215 -0.76408 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.70494 2 VAL 7 ASN 28 -0.62478 3 PRO 9 LYS 27 -0.39039 4 LEU 10 ALA 26 -0.46940 5 LEU 10 GLY 56 -0.53617 6 SER 11 ILE 25 -0.59418 7 SER 11 GLN 55 -1.72235 8 LEU 12 THR 23 -0.55722 9 LEU 12 LEU 54 -0.41202 10 GLY 13 MET 21 -0.32866 11 GLY 13 VAL 53 -0.72914 12 ILE 14 HIS 52 -0.56197 13 GLU 15 VAL 20 -0.77689 14 THR 16 GLY 18 -1.56602 15 VAL 20 ARG 60 -0.72296 16 ALA 26 ASN 28 -0.54762 17 PRO 32 ILE 91 -0.40937 18 THR 33 ASP 90 -0.58942 19 LYS 34 PHE 89 -0.41019 20 HIS 35 THR 88 -0.49013 21 SER 36 VAL 87 -0.86168 22 PHE 39 ARG 219 -0.69675 23 ALA 42 ARG 80 -0.51197 24 GLU 43 PRO 79 -1.77353 25 ASP 44 ALA 78 -0.33420 26 SER 47 GLY 74 -0.47225 27 ALA 48 LEU 72 -0.75568 28 VAL 49 ASN 71 -0.47337 29 VAL 49 THR 223 -0.96264 30 SER 50 PHE 70 -0.48917 31 ILE 51 GLN 69 -0.49526 32 HIS 52 GLY 68 -0.74266 33 VAL 53 SER 66 -0.86971 34 LEU 54 LYS 65 -0.66869 35 ARG 60 ALA 62 -1.16253 36 ALA 61 ASP 63 -0.97724 37 PRO 79 GLY 81 -0.56996 38 ILE 85 ALA 101 -0.49091 39 PHE 89 HIS 98 -0.53932 40 ASP 90 LEU 97 -0.66286 41 ILE 91 GLY 95 -0.46147 42 ASP 92 ASP 94 -1.20485 43 ILE 96 ILE 114 -0.33237 44 LEU 97 THR 113 -0.52665 45 HIS 98 ILE 112 -0.52666 46 VAL 99 LYS 111 -0.59848 47 SER 100 GLN 110 -0.59148 48 ALA 101 GLU 109 -0.35323 49 LYS 102 GLY 107 -0.93566 50 ASP 103 ASN 105 -0.82244 51 ASP 103 SER 106 -0.35023 52 LYS 115 SER 117 -1.07291 53 LEU 120 GLU 124 -0.49573 54 ASN 121 ASP 123 -1.46695 55 ASN 121 GLU 124 -1.26798 56 GLU 122 GLU 124 -3.75722 57 GLU 122 ILE 125 -0.38122 58 GLU 124 GLN 126 -0.72216 59 GLU 124 LYS 127 -0.53660 60 ILE 125 LYS 127 -2.23920 61 ILE 125 MET 128 -0.42550 62 GLN 126 MET 128 -1.89975 63 GLN 126 VAL 129 -1.15753 64 LYS 127 VAL 129 -1.16749 65 LYS 127 ARG 130 -0.52894 66 MET 128 ARG 130 -0.74977 67 MET 128 ASP 131 -0.41533 68 VAL 129 ASP 131 -1.05392 69 ASP 131 GLU 133 -0.92929 70 ASP 131 ALA 134 -0.41579 71 ALA 132 ALA 134 -0.99417 72 ALA 132 ASN 135 -0.98972 73 GLU 133 ASN 135 -4.46545 74 ASN 135 GLU 137 -0.70795 75 ASN 135 ALA 138 -0.34565 76 ALA 136 ALA 138 -1.06779 77 ALA 136 ASP 139 -0.66638 78 GLU 137 ASP 139 -4.57457 79 GLU 137 ARG 140 -1.28295 80 ALA 138 ARG 140 -1.06408 81 ALA 138 LYS 141 -0.65487 82 ASP 139 LYS 141 -1.24804 83 LYS 141 GLU 143 -1.02638 84 LYS 141 GLU 144 -0.41699 85 PHE 142 GLU 144 -0.89092 86 PHE 142 LEU 145 -0.52048 87 GLU 143 LEU 145 -2.73319 88 GLU 143 VAL 146 -0.71867 89 GLU 144 VAL 146 -0.70159 90 GLU 144 GLN 147 -0.45056 91 LEU 145 GLN 147 -1.42069 92 GLN 147 ARG 149 -0.76226 93 GLN 147 ASN 150 -0.46793 94 THR 148 ASN 150 -1.21694 95 THR 148 GLN 151 -0.54770 96 ARG 149 GLN 151 -7.08673 97 ARG 149 GLY 152 -1.40689 98 ASN 150 GLY 152 -0.90223 99 GLN 151 ASP 153 -0.80949 100 GLN 151 HIS 154 -0.34807 101 GLY 152 HIS 154 -1.53012 102 GLY 152 LEU 155 -0.60537 103 ASP 153 LEU 155 -1.19177 104 ASP 153 LEU 156 -0.48824 105 HIS 154 LEU 156 -0.83149 106 HIS 154 HIS 157 -0.43647 107 LEU 155 HIS 157 -0.85119 108 LEU 155 SER 158 -0.50214 109 LEU 156 SER 158 -1.04183 110 LEU 156 THR 159 -0.62249 111 HIS 157 THR 159 -0.96109 112 THR 159 LYS 161 -0.85722 113 THR 159 GLN 162 -0.30319 114 LYS 161 VAL 163 -1.06348 115 VAL 163 GLU 165 -0.83097 116 VAL 163 ALA 166 -0.51945 117 GLU 164 ALA 166 -4.13076 118 ALA 166 ASP 168 -0.93438 119 ALA 166 LYS 169 -0.47441 120 GLY 167 LYS 169 -0.78581 121 PRO 171 ASP 173 -1.16034 122 PRO 171 ASP 174 -0.52234 123 ALA 172 ASP 174 -1.09174 124 ALA 172 LYS 175 -0.37491 125 ASP 173 LYS 175 -0.75191 126 ASP 174 THR 176 -0.94604 127 LYS 175 ALA 177 -0.63523 128 LYS 175 ILE 178 -0.35239 129 THR 176 ILE 178 -0.95142 130 THR 176 GLU 179 -0.46263 131 ALA 177 GLU 179 -1.20597 132 ALA 177 SER 180 -0.62238 133 ILE 178 SER 180 -1.41336 134 ILE 178 ALA 181 -0.63562 135 GLU 179 ALA 181 -0.95530 136 GLU 179 LEU 182 -0.39147 137 SER 180 LEU 182 -1.04906 138 SER 180 THR 183 -0.40616 139 ALA 181 THR 183 -1.20751 140 ALA 181 ALA 184 -0.51903 141 LEU 182 ALA 184 -1.09902 142 LEU 182 LEU 185 -0.49164 143 THR 183 LEU 185 -1.12898 144 THR 183 GLU 186 -0.41656 145 ALA 184 GLU 186 -1.10380 146 ALA 184 THR 187 -0.46924 147 LEU 185 THR 187 -1.10281 148 LEU 185 ALA 188 -0.40662 149 GLU 186 ALA 188 -0.85017 150 GLU 186 LEU 189 -0.33547 151 THR 187 LEU 189 -1.22233 152 ALA 188 LYS 190 -0.97383 153 ASP 193 ALA 195 -1.07176 154 ASP 193 ALA 196 -0.34372 155 LYS 194 ALA 196 -0.77262 156 LYS 194 ILE 197 -0.49131 157 ALA 195 ILE 197 -1.49362 158 ALA 195 GLU 198 -0.85288 159 ALA 196 GLU 198 -1.43971 160 ILE 197 ALA 199 -0.55710 161 GLU 198 LYS 200 -0.65169 162 GLU 198 MET 201 -0.37712 163 ALA 199 MET 201 -1.36794 164 ALA 199 GLN 202 -0.69923 165 LYS 200 GLN 202 -2.70324 166 LYS 200 GLU 203 -0.77557 167 MET 201 GLU 203 -0.96179 168 MET 201 LEU 204 -0.39557 169 GLN 202 LEU 204 -1.00260 170 GLN 202 ALA 205 -0.50501 171 GLU 203 ALA 205 -1.14084 172 GLU 203 GLN 206 -0.43641 173 LEU 204 GLN 206 -1.13959 174 LEU 204 VAL 207 -0.44090 175 ALA 205 VAL 207 -0.67336 176 SER 208 LYS 210 -0.85049 177 SER 208 LEU 211 -0.31955 178 GLN 209 LEU 211 -0.72615 179 GLN 209 MET 212 -0.36356 180 LYS 210 MET 212 -1.37547 181 LYS 210 GLU 213 -0.53930 182 LEU 211 GLU 213 -1.30691 183 LEU 211 ILE 214 -0.65162 184 MET 212 ILE 214 -1.14999 185 MET 212 ALA 215 -0.45795 186 GLU 213 ALA 215 -0.76408 Helix 1 123 131 Helix 2 140 146 Helix 3 150 159 Helix 4 174 190 Helix 5 193 199 Helix 6 200 208 Helix 7 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 14 56 51 antiparallel beta 3 31 36 91 86 antiparallel beta 4 41 44 80 77 antiparallel beta 5 47 52 72 67 antiparallel beta 6 95 101 114 108 UNRES seq: beta 9 12 28 25 beta 10 15 57 52 beta 32 37 92 87 beta 42 45 81 78 beta 48 53 73 68 beta 96 102 115 109 helix 124 132 helix 141 147 helix 151 160 helix 175 191 helix 194 200 helix 201 209 helix 210 216 roznica 0.498660058259937 1 roznica 0.505123513869563 1 roznica 0.511485227841104 1 roznica 0.517737567548568 1 roznica 0.523872932571639 1 roznica 0.529883883391028 1 roznica 0.535763527977417 1 roznica 0.541505904170736 1 roznica 0.547106213383692 1 roznica 0.552560931028431 1 PP contact map: 1 VAL 2 LEU 4 2 LEU 5 THR 30 3 ASP 6 THR 29 4 ASP 6 THR 30 5 VAL 7 PRO 9 6 VAL 7 LYS 27 7 VAL 7 ASN 28 8 VAL 7 THR 29 9 VAL 7 THR 30 10 THR 8 LEU 10 11 THR 8 LYS 27 12 THR 8 ASN 28 13 PRO 9 LYS 27 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 ILE 14 VAL 53 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 MET 17 LEU 221 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 VAL 20 ALA 61 58 THR 23 ILE 25 59 ALA 26 ASN 28 60 LYS 27 THR 29 61 THR 30 PRO 32 62 ILE 31 ILE 91 63 ILE 31 ASP 92 64 PRO 32 ASP 90 65 PRO 32 ILE 91 66 THR 33 PHE 89 67 THR 33 ASP 90 68 LYS 34 THR 88 69 LYS 34 PHE 89 70 HIS 35 VAL 87 71 HIS 35 THR 88 72 SER 36 GLU 86 73 SER 36 VAL 87 74 GLN 37 GLU 86 75 VAL 38 ASN 218 76 VAL 38 ARG 219 77 PHE 39 PRO 83 78 PHE 39 GLN 84 79 PHE 39 ASN 218 80 PHE 39 ARG 219 81 PHE 39 LEU 220 82 SER 40 ALA 42 83 SER 40 ARG 80 84 SER 40 GLY 81 85 SER 40 MET 82 86 SER 40 PRO 83 87 SER 40 ARG 219 88 SER 40 LEU 220 89 THR 41 GLU 43 90 THR 41 ARG 80 91 THR 41 LEU 220 92 THR 41 LEU 221 93 ALA 42 PRO 79 94 ALA 42 ARG 80 95 GLU 43 ASN 45 96 GLU 43 ALA 78 97 GLU 43 PRO 79 98 GLU 43 ARG 80 99 ASP 44 GLN 46 100 ASP 44 PRO 77 101 ASP 44 ALA 78 102 ASP 44 PRO 79 103 ASN 45 SER 47 104 ASN 45 PRO 77 105 GLN 46 ALA 48 106 SER 47 ASP 73 107 SER 47 GLY 74 108 SER 47 ILE 75 109 ALA 48 ASN 71 110 ALA 48 LEU 72 111 ALA 48 ASP 73 112 VAL 49 PHE 70 113 VAL 49 ASN 71 114 VAL 49 LEU 222 115 VAL 49 THR 223 116 SER 50 GLN 69 117 SER 50 PHE 70 118 SER 50 ASN 71 119 ILE 51 GLY 68 120 ILE 51 GLN 69 121 HIS 52 SER 66 122 HIS 52 LEU 67 123 HIS 52 GLY 68 124 HIS 52 GLN 69 125 VAL 53 LYS 65 126 VAL 53 SER 66 127 VAL 53 LEU 67 128 LEU 54 ASN 64 129 LEU 54 LYS 65 130 LEU 54 SER 66 131 GLN 55 ASN 64 132 ARG 58 ARG 60 133 LYS 59 ALA 61 134 ARG 60 ALA 62 135 ARG 60 ASP 63 136 ALA 61 ASP 63 137 ALA 62 ASN 64 138 LYS 65 LEU 67 139 SER 66 GLY 68 140 LEU 72 GLY 74 141 ASP 73 ILE 75 142 ILE 75 PRO 77 143 ALA 78 ARG 80 144 PRO 79 GLY 81 145 ARG 80 MET 82 146 GLY 81 PRO 83 147 PRO 83 ILE 85 148 ILE 85 ALA 101 149 ILE 85 LYS 102 150 GLU 86 SER 100 151 GLU 86 ALA 101 152 THR 88 ASP 90 153 THR 88 VAL 99 154 PHE 89 LEU 97 155 PHE 89 HIS 98 156 ASP 90 ILE 96 157 ASP 90 LEU 97 158 ASP 90 HIS 98 159 ILE 91 ALA 93 160 ILE 91 ASP 94 161 ILE 91 GLY 95 162 ILE 91 ILE 96 163 ILE 91 LEU 97 164 ASP 92 ASP 94 165 ASP 92 GLY 95 166 ALA 93 GLY 95 167 GLY 95 LYS 115 168 ILE 96 THR 113 169 ILE 96 ILE 114 170 ILE 96 LYS 115 171 LEU 97 ILE 112 172 LEU 97 THR 113 173 HIS 98 LYS 111 174 HIS 98 ILE 112 175 HIS 98 THR 113 176 VAL 99 GLN 110 177 VAL 99 LYS 111 178 VAL 99 ILE 112 179 SER 100 GLU 109 180 SER 100 GLN 110 181 ALA 101 LYS 108 182 ALA 101 GLU 109 183 LYS 102 LYS 104 184 LYS 102 ASN 105 185 LYS 102 SER 106 186 LYS 102 GLY 107 187 LYS 102 LYS 108 188 ASP 103 ASN 105 189 ASP 103 SER 106 190 ASP 103 GLY 107 191 LYS 104 SER 106 192 ASN 105 GLY 107 193 SER 106 LYS 108 194 ILE 114 ALA 116 195 ILE 114 SER 117 196 LYS 115 SER 117 197 ALA 116 SER 118 198 GLY 119 ASN 121 199 LEU 120 GLU 122 200 LEU 120 ASP 123 201 LEU 120 GLU 124 202 ASN 121 ASP 123 203 ASN 121 GLU 124 204 GLU 122 GLU 124 205 GLU 122 ILE 125 206 ASP 123 ILE 125 207 ASP 123 GLN 126 208 GLU 124 GLN 126 209 GLU 124 LYS 127 210 ILE 125 LYS 127 211 ILE 125 MET 128 212 ILE 125 VAL 129 213 GLN 126 MET 128 214 GLN 126 VAL 129 215 GLN 126 ARG 130 216 LYS 127 VAL 129 217 LYS 127 ARG 130 218 LYS 127 ASP 131 219 MET 128 ARG 130 220 MET 128 ASP 131 221 VAL 129 ASP 131 222 VAL 129 ALA 132 223 ARG 130 ALA 132 224 ARG 130 GLU 133 225 ASP 131 GLU 133 226 ASP 131 ALA 134 227 ASP 131 ASN 135 228 ALA 132 ALA 134 229 ALA 132 ASN 135 230 GLU 133 ASN 135 231 GLU 133 ALA 136 232 ALA 134 ALA 136 233 ASN 135 GLU 137 234 ASN 135 ALA 138 235 ALA 136 ALA 138 236 ALA 136 ASP 139 237 ALA 136 ARG 140 238 GLU 137 ASP 139 239 GLU 137 ARG 140 240 GLU 137 LYS 141 241 ALA 138 ARG 140 242 ALA 138 LYS 141 243 ASP 139 LYS 141 244 ASP 139 PHE 142 245 ARG 140 PHE 142 246 ARG 140 GLU 143 247 LYS 141 GLU 143 248 LYS 141 GLU 144 249 PHE 142 GLU 144 250 PHE 142 LEU 145 251 PHE 142 VAL 146 252 GLU 143 LEU 145 253 GLU 143 VAL 146 254 GLU 143 GLN 147 255 GLU 144 VAL 146 256 GLU 144 GLN 147 257 LEU 145 GLN 147 258 LEU 145 THR 148 259 VAL 146 THR 148 260 VAL 146 ARG 149 261 VAL 146 ASN 150 262 GLN 147 ARG 149 263 GLN 147 ASN 150 264 THR 148 ASN 150 265 THR 148 GLN 151 266 ARG 149 GLN 151 267 ARG 149 GLY 152 268 ARG 149 ASP 153 269 ASN 150 GLY 152 270 ASN 150 ASP 153 271 GLN 151 ASP 153 272 GLN 151 HIS 154 273 GLY 152 HIS 154 274 GLY 152 LEU 155 275 GLY 152 LEU 156 276 ASP 153 LEU 155 277 ASP 153 LEU 156 278 ASP 153 HIS 157 279 HIS 154 LEU 156 280 HIS 154 HIS 157 281 HIS 154 SER 158 282 LEU 155 HIS 157 283 LEU 155 SER 158 284 LEU 155 THR 159 285 LEU 156 SER 158 286 LEU 156 THR 159 287 HIS 157 THR 159 288 HIS 157 ARG 160 289 SER 158 ARG 160 290 SER 158 LYS 161 291 SER 158 GLN 162 292 THR 159 LYS 161 293 THR 159 GLN 162 294 ARG 160 GLN 162 295 ARG 160 VAL 163 296 LYS 161 VAL 163 297 LYS 161 GLU 164 298 GLN 162 GLU 164 299 GLN 162 GLU 165 300 VAL 163 GLU 165 301 VAL 163 ALA 166 302 GLU 164 ALA 166 303 GLU 164 GLY 167 304 GLU 165 GLY 167 305 ALA 166 ASP 168 306 ALA 166 LYS 169 307 GLY 167 LYS 169 308 ASP 168 LEU 170 309 LEU 170 ALA 172 310 LEU 170 ASP 174 311 PRO 171 ASP 173 312 PRO 171 ASP 174 313 PRO 171 LYS 175 314 ALA 172 ASP 174 315 ALA 172 LYS 175 316 ASP 173 LYS 175 317 ASP 173 THR 176 318 ASP 174 THR 176 319 ASP 174 ALA 177 320 LYS 175 ALA 177 321 LYS 175 ILE 178 322 LYS 175 GLU 179 323 THR 176 ILE 178 324 THR 176 GLU 179 325 THR 176 SER 180 326 ALA 177 GLU 179 327 ALA 177 SER 180 328 ALA 177 ALA 181 329 ILE 178 SER 180 330 ILE 178 ALA 181 331 ILE 178 LEU 182 332 GLU 179 ALA 181 333 GLU 179 LEU 182 334 SER 180 LEU 182 335 SER 180 THR 183 336 ALA 181 THR 183 337 ALA 181 ALA 184 338 ALA 181 LEU 185 339 LEU 182 ALA 184 340 LEU 182 LEU 185 341 THR 183 LEU 185 342 THR 183 GLU 186 343 ALA 184 GLU 186 344 ALA 184 THR 187 345 LEU 185 THR 187 346 LEU 185 ALA 188 347 GLU 186 ALA 188 348 GLU 186 LEU 189 349 THR 187 LEU 189 350 THR 187 LYS 190 351 ALA 188 LYS 190 352 LEU 189 GLY 191 353 GLY 191 ASP 193 354 GLU 192 LYS 194 355 ASP 193 ALA 195 356 ASP 193 ALA 196 357 LYS 194 ALA 196 358 LYS 194 ILE 197 359 LYS 194 GLU 198 360 ALA 195 ILE 197 361 ALA 195 GLU 198 362 ALA 196 GLU 198 363 ALA 196 ALA 199 364 ILE 197 ALA 199 365 ILE 197 LYS 200 366 GLU 198 LYS 200 367 GLU 198 MET 201 368 ALA 199 MET 201 369 ALA 199 GLN 202 370 ALA 199 GLU 203 371 LYS 200 GLN 202 372 LYS 200 GLU 203 373 LYS 200 LEU 204 374 MET 201 GLU 203 375 MET 201 LEU 204 376 GLN 202 LEU 204 377 GLN 202 ALA 205 378 GLU 203 ALA 205 379 GLU 203 GLN 206 380 LEU 204 GLN 206 381 LEU 204 VAL 207 382 ALA 205 VAL 207 383 ALA 205 SER 208 384 GLN 206 SER 208 385 VAL 207 GLN 209 386 SER 208 LYS 210 387 SER 208 LEU 211 388 GLN 209 LEU 211 389 GLN 209 MET 212 390 LYS 210 MET 212 391 LYS 210 GLU 213 392 LYS 210 ILE 214 393 LEU 211 GLU 213 394 LEU 211 ILE 214 395 LEU 211 ALA 215 396 MET 212 ILE 214 397 MET 212 ALA 215 398 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 PHE 89 ASP 90 ILE 91 ASP 92 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -234.673299599949 VDW energy between peptide-group centers: 97.4940933794622 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.67980 2 VAL 7 ASN 28 -0.60266 3 VAL 7 THR 29 -0.62202 4 THR 8 LYS 27 -0.31545 5 PRO 9 LYS 27 -0.38493 6 LEU 10 ALA 26 -0.48625 7 LEU 10 GLN 55 -0.69932 8 LEU 10 GLY 56 -0.54927 9 SER 11 ILE 25 -0.62912 10 SER 11 GLN 55 -1.76023 11 LEU 12 THR 23 -0.49997 12 LEU 12 LEU 24 -0.41303 13 LEU 12 LEU 54 -0.46361 14 GLY 13 MET 21 -0.33762 15 GLY 13 THR 22 -0.34974 16 GLY 13 VAL 53 -0.59050 17 ILE 14 HIS 52 -0.41603 18 GLU 15 GLY 19 -0.34403 19 GLU 15 VAL 20 -0.87906 20 THR 16 GLY 18 -2.17545 21 GLY 19 ARG 60 -0.51562 22 VAL 20 LYS 59 -0.51275 23 VAL 20 ARG 60 -0.68920 24 ALA 26 ASN 28 -0.56072 25 PRO 32 ILE 91 -0.41274 26 THR 33 ASP 90 -0.56462 27 LYS 34 THR 88 -0.32700 28 LYS 34 PHE 89 -0.37795 29 HIS 35 THR 88 -0.47749 30 SER 36 VAL 87 -0.84033 31 PHE 39 ARG 219 -0.74228 32 THR 41 ARG 80 -0.31145 33 ALA 42 ARG 80 -0.54224 34 GLU 43 PRO 79 -1.88208 35 ASP 44 ALA 78 -0.32540 36 SER 47 ASP 73 -0.39421 37 SER 47 GLY 74 -0.50864 38 ALA 48 ASN 71 -0.37083 39 ALA 48 LEU 72 -0.96529 40 VAL 49 ASN 71 -0.51476 41 VAL 49 THR 223 -0.84823 42 SER 50 PHE 70 -0.51211 43 ILE 51 GLN 69 -0.54052 44 HIS 52 GLY 68 -0.79686 45 VAL 53 SER 66 -1.03586 46 LEU 54 ASN 64 -0.41142 47 LEU 54 LYS 65 -0.66051 48 ARG 60 ALA 62 -1.16745 49 ALA 61 ASP 63 -0.97422 50 PRO 79 GLY 81 -0.57847 51 ILE 85 ALA 101 -0.70528 52 GLU 86 ALA 101 -0.45493 53 PHE 89 HIS 98 -0.53486 54 ASP 90 LEU 97 -0.66075 55 ILE 91 GLY 95 -0.45712 56 ILE 91 ILE 96 -0.43524 57 ASP 92 ASP 94 -1.21539 58 ILE 96 ILE 114 -0.31872 59 LEU 97 THR 113 -0.53030 60 HIS 98 ILE 112 -0.52707 61 VAL 99 LYS 111 -0.62762 62 SER 100 GLU 109 -0.42041 63 SER 100 GLN 110 -0.60996 64 ALA 101 GLU 109 -0.34468 65 LYS 102 GLY 107 -0.99398 66 LYS 102 LYS 108 -0.50047 67 ASP 103 ASN 105 -0.69864 68 ASP 103 SER 106 -0.30551 69 LYS 115 SER 117 -1.07606 70 LEU 120 GLU 124 -0.51367 71 ASN 121 ASP 123 -1.53278 72 ASN 121 GLU 124 -1.39018 73 GLU 122 GLU 124 -4.15525 74 GLU 122 ILE 125 -0.38801 75 GLU 124 GLN 126 -0.66873 76 GLU 124 LYS 127 -0.50113 77 ILE 125 LYS 127 -2.33027 78 ILE 125 MET 128 -0.41111 79 GLN 126 MET 128 -2.20527 80 GLN 126 VAL 129 -1.30637 81 LYS 127 VAL 129 -1.21831 82 LYS 127 ARG 130 -0.56520 83 MET 128 ARG 130 -0.80896 84 MET 128 ASP 131 -0.45290 85 VAL 129 ASP 131 -1.07524 86 ASP 131 GLU 133 -0.88279 87 ASP 131 ALA 134 -0.39678 88 ALA 132 ALA 134 -0.97663 89 ALA 132 ASN 135 -1.03886 90 GLU 133 ASN 135 -5.10199 91 ASN 135 GLU 137 -0.69760 92 ASN 135 ALA 138 -0.33892 93 ALA 136 ALA 138 -1.13095 94 ALA 136 ASP 139 -0.67395 95 GLU 137 ASP 139 -5.12444 96 GLU 137 ARG 140 -1.38932 97 ALA 138 ARG 140 -1.20640 98 ALA 138 LYS 141 -0.70820 99 ASP 139 LYS 141 -1.26395 100 LYS 141 GLU 143 -0.97922 101 LYS 141 GLU 144 -0.40645 102 PHE 142 GLU 144 -0.90687 103 PHE 142 LEU 145 -0.48517 104 GLU 143 LEU 145 -3.10880 105 GLU 143 VAL 146 -0.73404 106 GLU 144 VAL 146 -0.66161 107 GLU 144 GLN 147 -0.43536 108 LEU 145 GLN 147 -1.44937 109 GLN 147 ARG 149 -0.75995 110 GLN 147 ASN 150 -0.46295 111 THR 148 ASN 150 -1.21925 112 THR 148 GLN 151 -0.47177 113 ARG 149 GLN 151 -7.51818 114 ARG 149 GLY 152 -1.33768 115 ASN 150 GLY 152 -0.91860 116 GLN 151 ASP 153 -0.86243 117 GLN 151 HIS 154 -0.37340 118 GLY 152 HIS 154 -1.84198 119 GLY 152 LEU 155 -0.64647 120 ASP 153 LEU 155 -1.22490 121 ASP 153 LEU 156 -0.48791 122 HIS 154 LEU 156 -0.83939 123 HIS 154 HIS 157 -0.43594 124 LEU 155 HIS 157 -0.89778 125 LEU 155 SER 158 -0.52740 126 LEU 156 SER 158 -1.11656 127 LEU 156 THR 159 -0.65029 128 HIS 157 THR 159 -0.96501 129 THR 159 LYS 161 -0.85951 130 LYS 161 VAL 163 -1.00117 131 VAL 163 GLU 165 -0.72457 132 VAL 163 ALA 166 -0.50390 133 GLU 164 ALA 166 -4.46852 134 ALA 166 ASP 168 -0.97861 135 ALA 166 LYS 169 -0.49243 136 GLY 167 LYS 169 -0.84259 137 PRO 171 ASP 173 -1.24497 138 PRO 171 ASP 174 -0.56213 139 ALA 172 ASP 174 -1.17425 140 ALA 172 LYS 175 -0.38240 141 ASP 173 LYS 175 -0.78528 142 ASP 174 THR 176 -0.94547 143 LYS 175 ALA 177 -0.63581 144 LYS 175 ILE 178 -0.34721 145 THR 176 ILE 178 -0.99737 146 THR 176 GLU 179 -0.48032 147 ALA 177 GLU 179 -1.24026 148 ALA 177 SER 180 -0.64704 149 ILE 178 SER 180 -1.50808 150 ILE 178 ALA 181 -0.63730 151 GLU 179 ALA 181 -0.93154 152 GLU 179 LEU 182 -0.38588 153 SER 180 LEU 182 -1.07007 154 SER 180 THR 183 -0.39887 155 ALA 181 THR 183 -1.24681 156 ALA 181 ALA 184 -0.51640 157 LEU 182 ALA 184 -1.10972 158 LEU 182 LEU 185 -0.49332 159 THR 183 LEU 185 -1.17121 160 THR 183 GLU 186 -0.42451 161 ALA 184 GLU 186 -1.17122 162 ALA 184 THR 187 -0.48182 163 LEU 185 THR 187 -1.12837 164 LEU 185 ALA 188 -0.40701 165 GLU 186 ALA 188 -0.85522 166 GLU 186 LEU 189 -0.33601 167 THR 187 LEU 189 -1.26474 168 ALA 188 LYS 190 -0.98711 169 ASP 193 ALA 195 -1.06739 170 ASP 193 ALA 196 -0.33910 171 LYS 194 ALA 196 -0.77425 172 LYS 194 ILE 197 -0.49815 173 ALA 195 ILE 197 -1.58594 174 ALA 195 GLU 198 -0.88707 175 ALA 196 GLU 198 -1.47549 176 ILE 197 ALA 199 -0.55796 177 GLU 198 LYS 200 -0.65931 178 GLU 198 MET 201 -0.38103 179 ALA 199 MET 201 -1.54071 180 ALA 199 GLN 202 -0.71610 181 LYS 200 GLN 202 -2.96760 182 LYS 200 GLU 203 -0.76629 183 MET 201 GLU 203 -0.98364 184 MET 201 LEU 204 -0.37787 185 GLN 202 LEU 204 -1.02718 186 GLN 202 ALA 205 -0.50443 187 GLU 203 ALA 205 -1.15651 188 GLU 203 GLN 206 -0.44100 189 LEU 204 GLN 206 -1.21934 190 LEU 204 VAL 207 -0.45428 191 ALA 205 VAL 207 -0.70613 192 SER 208 LYS 210 -0.85099 193 SER 208 LEU 211 -0.30926 194 GLN 209 LEU 211 -0.71312 195 GLN 209 MET 212 -0.35727 196 LYS 210 MET 212 -1.40419 197 LYS 210 GLU 213 -0.55202 198 LEU 211 GLU 213 -1.35479 199 LEU 211 ILE 214 -0.67269 200 MET 212 ILE 214 -1.17018 201 MET 212 ALA 215 -0.45695 202 GLU 213 ALA 215 -0.75044 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.67980 2 VAL 7 THR 29 -0.62202 3 PRO 9 LYS 27 -0.38493 4 LEU 10 ALA 26 -0.48625 5 LEU 10 GLY 56 -0.54927 6 SER 11 ILE 25 -0.62912 7 SER 11 GLN 55 -1.76023 8 LEU 12 THR 23 -0.49997 9 LEU 12 LEU 54 -0.46361 10 GLY 13 THR 22 -0.34974 11 GLY 13 VAL 53 -0.59050 12 ILE 14 HIS 52 -0.41603 13 GLU 15 VAL 20 -0.87906 14 THR 16 GLY 18 -2.17545 15 VAL 20 ARG 60 -0.68920 16 ALA 26 ASN 28 -0.56072 17 PRO 32 ILE 91 -0.41274 18 THR 33 ASP 90 -0.56462 19 LYS 34 PHE 89 -0.37795 20 HIS 35 THR 88 -0.47749 21 SER 36 VAL 87 -0.84033 22 PHE 39 ARG 219 -0.74228 23 ALA 42 ARG 80 -0.54224 24 GLU 43 PRO 79 -1.88208 25 ASP 44 ALA 78 -0.32540 26 SER 47 GLY 74 -0.50864 27 ALA 48 LEU 72 -0.96529 28 VAL 49 ASN 71 -0.51476 29 VAL 49 THR 223 -0.84823 30 SER 50 PHE 70 -0.51211 31 ILE 51 GLN 69 -0.54052 32 HIS 52 GLY 68 -0.79686 33 VAL 53 SER 66 -1.03586 34 LEU 54 LYS 65 -0.66051 35 ARG 60 ALA 62 -1.16745 36 ALA 61 ASP 63 -0.97422 37 PRO 79 GLY 81 -0.57847 38 ILE 85 ALA 101 -0.70528 39 PHE 89 HIS 98 -0.53486 40 ASP 90 LEU 97 -0.66075 41 ILE 91 GLY 95 -0.45712 42 ASP 92 ASP 94 -1.21539 43 ILE 96 ILE 114 -0.31872 44 LEU 97 THR 113 -0.53030 45 HIS 98 ILE 112 -0.52707 46 VAL 99 LYS 111 -0.62762 47 SER 100 GLN 110 -0.60996 48 ALA 101 GLU 109 -0.34468 49 LYS 102 GLY 107 -0.99398 50 ASP 103 ASN 105 -0.69864 51 ASP 103 SER 106 -0.30551 52 LYS 115 SER 117 -1.07606 53 LEU 120 GLU 124 -0.51367 54 ASN 121 ASP 123 -1.53278 55 ASN 121 GLU 124 -1.39018 56 GLU 122 GLU 124 -4.15525 57 GLU 122 ILE 125 -0.38801 58 GLU 124 GLN 126 -0.66873 59 GLU 124 LYS 127 -0.50113 60 ILE 125 LYS 127 -2.33027 61 ILE 125 MET 128 -0.41111 62 GLN 126 MET 128 -2.20527 63 GLN 126 VAL 129 -1.30637 64 LYS 127 VAL 129 -1.21831 65 LYS 127 ARG 130 -0.56520 66 MET 128 ARG 130 -0.80896 67 MET 128 ASP 131 -0.45290 68 VAL 129 ASP 131 -1.07524 69 ASP 131 GLU 133 -0.88279 70 ASP 131 ALA 134 -0.39678 71 ALA 132 ALA 134 -0.97663 72 ALA 132 ASN 135 -1.03886 73 GLU 133 ASN 135 -5.10199 74 ASN 135 GLU 137 -0.69760 75 ASN 135 ALA 138 -0.33892 76 ALA 136 ALA 138 -1.13095 77 ALA 136 ASP 139 -0.67395 78 GLU 137 ASP 139 -5.12444 79 GLU 137 ARG 140 -1.38932 80 ALA 138 ARG 140 -1.20640 81 ALA 138 LYS 141 -0.70820 82 ASP 139 LYS 141 -1.26395 83 LYS 141 GLU 143 -0.97922 84 LYS 141 GLU 144 -0.40645 85 PHE 142 GLU 144 -0.90687 86 PHE 142 LEU 145 -0.48517 87 GLU 143 LEU 145 -3.10880 88 GLU 143 VAL 146 -0.73404 89 GLU 144 VAL 146 -0.66161 90 GLU 144 GLN 147 -0.43536 91 LEU 145 GLN 147 -1.44937 92 GLN 147 ARG 149 -0.75995 93 GLN 147 ASN 150 -0.46295 94 THR 148 ASN 150 -1.21925 95 THR 148 GLN 151 -0.47177 96 ARG 149 GLN 151 -7.51818 97 ARG 149 GLY 152 -1.33768 98 ASN 150 GLY 152 -0.91860 99 GLN 151 ASP 153 -0.86243 100 GLN 151 HIS 154 -0.37340 101 GLY 152 HIS 154 -1.84198 102 GLY 152 LEU 155 -0.64647 103 ASP 153 LEU 155 -1.22490 104 ASP 153 LEU 156 -0.48791 105 HIS 154 LEU 156 -0.83939 106 HIS 154 HIS 157 -0.43594 107 LEU 155 HIS 157 -0.89778 108 LEU 155 SER 158 -0.52740 109 LEU 156 SER 158 -1.11656 110 LEU 156 THR 159 -0.65029 111 HIS 157 THR 159 -0.96501 112 THR 159 LYS 161 -0.85951 113 LYS 161 VAL 163 -1.00117 114 VAL 163 GLU 165 -0.72457 115 VAL 163 ALA 166 -0.50390 116 GLU 164 ALA 166 -4.46852 117 ALA 166 ASP 168 -0.97861 118 ALA 166 LYS 169 -0.49243 119 GLY 167 LYS 169 -0.84259 120 PRO 171 ASP 173 -1.24497 121 PRO 171 ASP 174 -0.56213 122 ALA 172 ASP 174 -1.17425 123 ALA 172 LYS 175 -0.38240 124 ASP 173 LYS 175 -0.78528 125 ASP 174 THR 176 -0.94547 126 LYS 175 ALA 177 -0.63581 127 LYS 175 ILE 178 -0.34721 128 THR 176 ILE 178 -0.99737 129 THR 176 GLU 179 -0.48032 130 ALA 177 GLU 179 -1.24026 131 ALA 177 SER 180 -0.64704 132 ILE 178 SER 180 -1.50808 133 ILE 178 ALA 181 -0.63730 134 GLU 179 ALA 181 -0.93154 135 GLU 179 LEU 182 -0.38588 136 SER 180 LEU 182 -1.07007 137 SER 180 THR 183 -0.39887 138 ALA 181 THR 183 -1.24681 139 ALA 181 ALA 184 -0.51640 140 LEU 182 ALA 184 -1.10972 141 LEU 182 LEU 185 -0.49332 142 THR 183 LEU 185 -1.17121 143 THR 183 GLU 186 -0.42451 144 ALA 184 GLU 186 -1.17122 145 ALA 184 THR 187 -0.48182 146 LEU 185 THR 187 -1.12837 147 LEU 185 ALA 188 -0.40701 148 GLU 186 ALA 188 -0.85522 149 GLU 186 LEU 189 -0.33601 150 THR 187 LEU 189 -1.26474 151 ALA 188 LYS 190 -0.98711 152 ASP 193 ALA 195 -1.06739 153 ASP 193 ALA 196 -0.33910 154 LYS 194 ALA 196 -0.77425 155 LYS 194 ILE 197 -0.49815 156 ALA 195 ILE 197 -1.58594 157 ALA 195 GLU 198 -0.88707 158 ALA 196 GLU 198 -1.47549 159 ILE 197 ALA 199 -0.55796 160 GLU 198 LYS 200 -0.65931 161 GLU 198 MET 201 -0.38103 162 ALA 199 MET 201 -1.54071 163 ALA 199 GLN 202 -0.71610 164 LYS 200 GLN 202 -2.96760 165 LYS 200 GLU 203 -0.76629 166 MET 201 GLU 203 -0.98364 167 MET 201 LEU 204 -0.37787 168 GLN 202 LEU 204 -1.02718 169 GLN 202 ALA 205 -0.50443 170 GLU 203 ALA 205 -1.15651 171 GLU 203 GLN 206 -0.44100 172 LEU 204 GLN 206 -1.21934 173 LEU 204 VAL 207 -0.45428 174 ALA 205 VAL 207 -0.70613 175 SER 208 LYS 210 -0.85099 176 SER 208 LEU 211 -0.30926 177 GLN 209 LEU 211 -0.71312 178 GLN 209 MET 212 -0.35727 179 LYS 210 MET 212 -1.40419 180 LYS 210 GLU 213 -0.55202 181 LEU 211 GLU 213 -1.35479 182 LEU 211 ILE 214 -0.67269 183 MET 212 ILE 214 -1.17018 184 MET 212 ALA 215 -0.45695 185 GLU 213 ALA 215 -0.75044 Helix 1 123 131 Helix 2 140 146 Helix 3 150 159 Helix 4 174 190 Helix 5 193 199 Helix 6 200 208 Helix 7 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 14 56 51 antiparallel beta 3 31 36 91 86 antiparallel beta 4 41 44 80 77 antiparallel beta 5 47 52 72 67 antiparallel beta 6 95 101 114 108 UNRES seq: beta 9 12 28 25 beta 10 15 57 52 beta 32 37 92 87 beta 42 45 81 78 beta 48 53 73 68 beta 96 102 115 109 helix 124 132 helix 141 147 helix 151 160 helix 175 191 helix 194 200 helix 201 209 helix 210 216 roznica 0.557880190937866 1 roznica 0.563054272247900 1 roznica 0.568085520508634 1 roznica 0.572980040124345 1 roznica 0.577747411819575 1 roznica 0.582400673227635 1 roznica 0.586955550501806 1 roznica 0.591428051726791 1 roznica 0.595830196452332 1 Velocities reset to random values, time 1.00 Momenta zeroed out, time 1.00 roznica 0.599740728641900 1 PP contact map: 1 VAL 2 LEU 4 2 LEU 5 THR 30 3 ASP 6 THR 29 4 ASP 6 THR 30 5 VAL 7 PRO 9 6 VAL 7 LYS 27 7 VAL 7 ASN 28 8 VAL 7 THR 29 9 VAL 7 THR 30 10 THR 8 LEU 10 11 THR 8 LYS 27 12 THR 8 ASN 28 13 PRO 9 LYS 27 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 ILE 14 VAL 53 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 MET 17 LEU 221 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 VAL 20 ALA 61 58 THR 23 ILE 25 59 ALA 26 ASN 28 60 LYS 27 THR 29 61 THR 30 PRO 32 62 ILE 31 ILE 91 63 ILE 31 ASP 92 64 PRO 32 ASP 90 65 PRO 32 ILE 91 66 THR 33 PHE 89 67 THR 33 ASP 90 68 LYS 34 THR 88 69 LYS 34 PHE 89 70 HIS 35 VAL 87 71 HIS 35 THR 88 72 SER 36 GLU 86 73 SER 36 VAL 87 74 VAL 38 ASN 218 75 VAL 38 ARG 219 76 PHE 39 PRO 83 77 PHE 39 GLN 84 78 PHE 39 ASN 218 79 PHE 39 ARG 219 80 PHE 39 LEU 220 81 SER 40 ALA 42 82 SER 40 ARG 80 83 SER 40 GLY 81 84 SER 40 MET 82 85 SER 40 PRO 83 86 SER 40 ARG 219 87 SER 40 LEU 220 88 THR 41 GLU 43 89 THR 41 ARG 80 90 THR 41 LEU 220 91 THR 41 LEU 221 92 ALA 42 PRO 79 93 ALA 42 ARG 80 94 GLU 43 ASN 45 95 GLU 43 ALA 78 96 GLU 43 PRO 79 97 GLU 43 ARG 80 98 ASP 44 GLN 46 99 ASP 44 PRO 77 100 ASP 44 ALA 78 101 ASP 44 PRO 79 102 ASN 45 SER 47 103 GLN 46 ALA 48 104 SER 47 ASP 73 105 SER 47 GLY 74 106 SER 47 ILE 75 107 ALA 48 ASN 71 108 ALA 48 LEU 72 109 ALA 48 ASP 73 110 VAL 49 PHE 70 111 VAL 49 ASN 71 112 VAL 49 LEU 72 113 VAL 49 LEU 222 114 VAL 49 THR 223 115 SER 50 GLN 69 116 SER 50 PHE 70 117 SER 50 ASN 71 118 ILE 51 GLY 68 119 ILE 51 GLN 69 120 HIS 52 SER 66 121 HIS 52 LEU 67 122 HIS 52 GLY 68 123 HIS 52 GLN 69 124 VAL 53 LYS 65 125 VAL 53 SER 66 126 VAL 53 LEU 67 127 LEU 54 ASN 64 128 LEU 54 LYS 65 129 LEU 54 SER 66 130 GLN 55 ASN 64 131 ARG 58 ARG 60 132 LYS 59 ALA 61 133 ARG 60 ALA 62 134 ARG 60 ASP 63 135 ALA 61 ASP 63 136 ALA 62 ASN 64 137 LYS 65 LEU 67 138 SER 66 GLY 68 139 LEU 72 GLY 74 140 ILE 75 PRO 77 141 ALA 78 ARG 80 142 PRO 79 GLY 81 143 ARG 80 MET 82 144 GLY 81 PRO 83 145 PRO 83 ILE 85 146 GLN 84 LYS 102 147 ILE 85 ALA 101 148 ILE 85 LYS 102 149 GLU 86 SER 100 150 GLU 86 ALA 101 151 VAL 87 PHE 89 152 THR 88 ASP 90 153 THR 88 VAL 99 154 PHE 89 LEU 97 155 PHE 89 HIS 98 156 ASP 90 ILE 96 157 ASP 90 LEU 97 158 ASP 90 HIS 98 159 ILE 91 ALA 93 160 ILE 91 ASP 94 161 ILE 91 GLY 95 162 ILE 91 ILE 96 163 ILE 91 LEU 97 164 ASP 92 ASP 94 165 ASP 92 GLY 95 166 ALA 93 GLY 95 167 GLY 95 LYS 115 168 ILE 96 THR 113 169 ILE 96 ILE 114 170 ILE 96 LYS 115 171 LEU 97 ILE 112 172 LEU 97 THR 113 173 HIS 98 LYS 111 174 HIS 98 ILE 112 175 HIS 98 THR 113 176 VAL 99 GLN 110 177 VAL 99 LYS 111 178 VAL 99 ILE 112 179 SER 100 GLU 109 180 SER 100 GLN 110 181 ALA 101 LYS 108 182 ALA 101 GLU 109 183 LYS 102 LYS 104 184 LYS 102 ASN 105 185 LYS 102 SER 106 186 LYS 102 GLY 107 187 LYS 102 LYS 108 188 ASP 103 ASN 105 189 ASP 103 SER 106 190 ASP 103 GLY 107 191 LYS 104 SER 106 192 ASN 105 GLY 107 193 SER 106 LYS 108 194 ILE 114 ALA 116 195 ILE 114 SER 117 196 LYS 115 SER 117 197 ALA 116 SER 118 198 GLY 119 ASN 121 199 LEU 120 GLU 122 200 LEU 120 ASP 123 201 LEU 120 GLU 124 202 ASN 121 ASP 123 203 ASN 121 GLU 124 204 GLU 122 GLU 124 205 GLU 122 ILE 125 206 ASP 123 ILE 125 207 ASP 123 GLN 126 208 GLU 124 GLN 126 209 GLU 124 LYS 127 210 ILE 125 LYS 127 211 ILE 125 MET 128 212 ILE 125 VAL 129 213 GLN 126 MET 128 214 GLN 126 VAL 129 215 GLN 126 ARG 130 216 LYS 127 VAL 129 217 LYS 127 ARG 130 218 LYS 127 ASP 131 219 MET 128 ARG 130 220 MET 128 ASP 131 221 VAL 129 ASP 131 222 VAL 129 ALA 132 223 ARG 130 ALA 132 224 ARG 130 GLU 133 225 ASP 131 GLU 133 226 ASP 131 ALA 134 227 ASP 131 ASN 135 228 ALA 132 ALA 134 229 ALA 132 ASN 135 230 GLU 133 ASN 135 231 GLU 133 ALA 136 232 ALA 134 ALA 136 233 ASN 135 GLU 137 234 ASN 135 ALA 138 235 ALA 136 ALA 138 236 ALA 136 ASP 139 237 ALA 136 ARG 140 238 GLU 137 ASP 139 239 GLU 137 ARG 140 240 GLU 137 LYS 141 241 ALA 138 ARG 140 242 ALA 138 LYS 141 243 ASP 139 LYS 141 244 ASP 139 PHE 142 245 ARG 140 PHE 142 246 ARG 140 GLU 143 247 LYS 141 GLU 143 248 LYS 141 GLU 144 249 PHE 142 GLU 144 250 PHE 142 LEU 145 251 PHE 142 VAL 146 252 GLU 143 LEU 145 253 GLU 143 VAL 146 254 GLU 143 GLN 147 255 GLU 144 VAL 146 256 GLU 144 GLN 147 257 LEU 145 GLN 147 258 LEU 145 THR 148 259 VAL 146 THR 148 260 VAL 146 ARG 149 261 VAL 146 ASN 150 262 GLN 147 ARG 149 263 GLN 147 ASN 150 264 THR 148 ASN 150 265 THR 148 GLN 151 266 ARG 149 GLN 151 267 ARG 149 GLY 152 268 ARG 149 ASP 153 269 ASN 150 GLY 152 270 ASN 150 ASP 153 271 GLN 151 ASP 153 272 GLN 151 HIS 154 273 GLY 152 HIS 154 274 GLY 152 LEU 155 275 GLY 152 LEU 156 276 ASP 153 LEU 155 277 ASP 153 LEU 156 278 ASP 153 HIS 157 279 HIS 154 LEU 156 280 HIS 154 HIS 157 281 HIS 154 SER 158 282 LEU 155 HIS 157 283 LEU 155 SER 158 284 LEU 155 THR 159 285 LEU 156 SER 158 286 LEU 156 THR 159 287 HIS 157 THR 159 288 HIS 157 ARG 160 289 SER 158 ARG 160 290 SER 158 LYS 161 291 SER 158 GLN 162 292 THR 159 LYS 161 293 THR 159 GLN 162 294 ARG 160 GLN 162 295 ARG 160 VAL 163 296 LYS 161 VAL 163 297 LYS 161 GLU 164 298 GLN 162 GLU 164 299 GLN 162 GLU 165 300 VAL 163 GLU 165 301 VAL 163 ALA 166 302 GLU 164 ALA 166 303 GLU 164 GLY 167 304 GLU 165 GLY 167 305 ALA 166 ASP 168 306 ALA 166 LYS 169 307 GLY 167 LYS 169 308 ASP 168 LEU 170 309 LEU 170 ALA 172 310 LEU 170 ASP 174 311 PRO 171 ASP 173 312 PRO 171 ASP 174 313 PRO 171 LYS 175 314 ALA 172 ASP 174 315 ALA 172 LYS 175 316 ASP 173 LYS 175 317 ASP 173 THR 176 318 ASP 174 THR 176 319 ASP 174 ALA 177 320 LYS 175 ALA 177 321 LYS 175 ILE 178 322 LYS 175 GLU 179 323 THR 176 ILE 178 324 THR 176 GLU 179 325 THR 176 SER 180 326 ALA 177 GLU 179 327 ALA 177 SER 180 328 ALA 177 ALA 181 329 ILE 178 SER 180 330 ILE 178 ALA 181 331 ILE 178 LEU 182 332 GLU 179 ALA 181 333 GLU 179 LEU 182 334 SER 180 LEU 182 335 SER 180 THR 183 336 ALA 181 THR 183 337 ALA 181 ALA 184 338 ALA 181 LEU 185 339 LEU 182 ALA 184 340 LEU 182 LEU 185 341 THR 183 LEU 185 342 THR 183 GLU 186 343 ALA 184 GLU 186 344 ALA 184 THR 187 345 LEU 185 THR 187 346 LEU 185 ALA 188 347 GLU 186 ALA 188 348 GLU 186 LEU 189 349 THR 187 LEU 189 350 THR 187 LYS 190 351 ALA 188 LYS 190 352 LEU 189 GLY 191 353 GLY 191 ASP 193 354 GLU 192 LYS 194 355 ASP 193 ALA 195 356 ASP 193 ALA 196 357 LYS 194 ALA 196 358 LYS 194 ILE 197 359 LYS 194 GLU 198 360 ALA 195 ILE 197 361 ALA 195 GLU 198 362 ALA 196 GLU 198 363 ALA 196 ALA 199 364 ILE 197 ALA 199 365 ILE 197 LYS 200 366 GLU 198 LYS 200 367 GLU 198 MET 201 368 ALA 199 MET 201 369 ALA 199 GLN 202 370 ALA 199 GLU 203 371 LYS 200 GLN 202 372 LYS 200 GLU 203 373 LYS 200 LEU 204 374 MET 201 GLU 203 375 MET 201 LEU 204 376 GLN 202 LEU 204 377 GLN 202 ALA 205 378 GLN 202 GLN 206 379 GLU 203 ALA 205 380 GLU 203 GLN 206 381 LEU 204 GLN 206 382 LEU 204 VAL 207 383 ALA 205 VAL 207 384 ALA 205 SER 208 385 GLN 206 SER 208 386 VAL 207 GLN 209 387 SER 208 LYS 210 388 SER 208 LEU 211 389 GLN 209 LEU 211 390 GLN 209 MET 212 391 LYS 210 MET 212 392 LYS 210 GLU 213 393 LYS 210 ILE 214 394 LEU 211 GLU 213 395 LEU 211 ILE 214 396 LEU 211 ALA 215 397 MET 212 ILE 214 398 MET 212 ALA 215 399 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 PHE 89 ASP 90 ILE 91 ASP 92 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -237.330269503927 VDW energy between peptide-group centers: -2.48569771362706 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.65170 2 VAL 7 ASN 28 -0.57717 3 VAL 7 THR 29 -0.66186 4 THR 8 LYS 27 -0.31287 5 PRO 9 LYS 27 -0.38081 6 LEU 10 ALA 26 -0.50046 7 LEU 10 GLN 55 -0.71540 8 LEU 10 GLY 56 -0.54170 9 SER 11 ILE 25 -0.66615 10 SER 11 GLN 55 -1.75536 11 LEU 12 THR 23 -0.45200 12 LEU 12 LEU 24 -0.37502 13 LEU 12 LEU 54 -0.50193 14 GLY 13 MET 21 -0.31625 15 GLY 13 THR 22 -0.36958 16 GLY 13 VAL 53 -0.47605 17 ILE 14 HIS 52 -0.31543 18 GLU 15 GLY 19 -0.41785 19 GLU 15 VAL 20 -0.99619 20 THR 16 GLY 18 -2.82296 21 GLY 19 ARG 60 -0.53029 22 VAL 20 LYS 59 -0.50331 23 VAL 20 ARG 60 -0.66360 24 ALA 26 ASN 28 -0.57957 25 PRO 32 ILE 91 -0.42330 26 THR 33 ASP 90 -0.54127 27 LYS 34 THR 88 -0.37523 28 LYS 34 PHE 89 -0.35266 29 HIS 35 THR 88 -0.45615 30 SER 36 VAL 87 -0.79095 31 PHE 39 ARG 219 -0.80341 32 THR 41 ARG 80 -0.30874 33 ALA 42 ARG 80 -0.54185 34 GLU 43 PRO 79 -1.80702 35 ASP 44 ALA 78 -0.31813 36 SER 47 ASP 73 -0.33284 37 SER 47 GLY 74 -0.51880 38 ALA 48 LEU 72 -1.13599 39 VAL 49 ASN 71 -0.55549 40 VAL 49 THR 223 -0.71520 41 SER 50 PHE 70 -0.52117 42 ILE 51 GLN 69 -0.59611 43 HIS 52 GLY 68 -0.83791 44 VAL 53 SER 66 -1.23912 45 LEU 54 ASN 64 -0.40413 46 LEU 54 LYS 65 -0.64625 47 ARG 60 ALA 62 -1.15824 48 ALA 61 ASP 63 -0.96368 49 PRO 79 GLY 81 -0.58676 50 ILE 85 ALA 101 -0.90563 51 ILE 85 LYS 102 -0.36329 52 GLU 86 ALA 101 -0.41331 53 PHE 89 HIS 98 -0.52974 54 ASP 90 LEU 97 -0.65964 55 ILE 91 GLY 95 -0.44725 56 ILE 91 ILE 96 -0.43494 57 ASP 92 ASP 94 -1.20737 58 ILE 96 ILE 114 -0.30985 59 LEU 97 THR 113 -0.52979 60 HIS 98 ILE 112 -0.53139 61 VAL 99 LYS 111 -0.63987 62 SER 100 GLU 109 -0.48659 63 SER 100 GLN 110 -0.59729 64 ALA 101 GLU 109 -0.38518 65 LYS 102 GLY 107 -1.05571 66 LYS 102 LYS 108 -0.37736 67 ASP 103 ASN 105 -0.61604 68 LYS 115 SER 117 -1.05912 69 LEU 120 GLU 124 -0.51935 70 ASN 121 ASP 123 -1.57915 71 ASN 121 GLU 124 -1.41944 72 GLU 122 GLU 124 -4.10445 73 GLU 122 ILE 125 -0.39338 74 GLU 124 GLN 126 -0.66316 75 GLU 124 LYS 127 -0.46851 76 ILE 125 LYS 127 -2.33831 77 ILE 125 MET 128 -0.43666 78 GLN 126 MET 128 -2.49384 79 GLN 126 VAL 129 -1.44510 80 LYS 127 VAL 129 -1.33806 81 LYS 127 ARG 130 -0.61842 82 MET 128 ARG 130 -0.88902 83 MET 128 ASP 131 -0.49340 84 VAL 129 ASP 131 -1.08263 85 ASP 131 GLU 133 -0.88934 86 ASP 131 ALA 134 -0.38701 87 ALA 132 ALA 134 -0.97361 88 ALA 132 ASN 135 -1.04710 89 GLU 133 ASN 135 -4.98118 90 ASN 135 GLU 137 -0.74000 91 ASN 135 ALA 138 -0.34270 92 ALA 136 ALA 138 -1.20393 93 ALA 136 ASP 139 -0.71038 94 GLU 137 ASP 139 -5.12526 95 GLU 137 ARG 140 -1.39375 96 ALA 138 ARG 140 -1.38907 97 ALA 138 LYS 141 -0.76123 98 ASP 139 LYS 141 -1.29018 99 LYS 141 GLU 143 -0.96438 100 LYS 141 GLU 144 -0.39745 101 PHE 142 GLU 144 -0.93844 102 PHE 142 LEU 145 -0.46213 103 GLU 143 LEU 145 -3.32759 104 GLU 143 VAL 146 -0.73046 105 GLU 144 VAL 146 -0.64486 106 GLU 144 GLN 147 -0.41677 107 LEU 145 GLN 147 -1.43231 108 GLN 147 ARG 149 -0.80491 109 GLN 147 ASN 150 -0.45961 110 THR 148 ASN 150 -1.20858 111 THR 148 GLN 151 -0.42739 112 ARG 149 GLN 151 -5.97167 113 ARG 149 GLY 152 -1.11727 114 ASN 150 GLY 152 -0.94975 115 GLN 151 ASP 153 -0.94875 116 GLN 151 HIS 154 -0.42453 117 GLY 152 HIS 154 -2.27239 118 GLY 152 LEU 155 -0.70584 119 ASP 153 LEU 155 -1.25541 120 ASP 153 LEU 156 -0.48854 121 HIS 154 LEU 156 -0.85416 122 HIS 154 HIS 157 -0.43539 123 LEU 155 HIS 157 -0.94286 124 LEU 155 SER 158 -0.55256 125 LEU 156 SER 158 -1.19738 126 LEU 156 THR 159 -0.66274 127 HIS 157 THR 159 -0.97174 128 THR 159 LYS 161 -0.90014 129 LYS 161 VAL 163 -0.94120 130 VAL 163 GLU 165 -0.65699 131 VAL 163 ALA 166 -0.49550 132 GLU 164 ALA 166 -4.47479 133 ALA 166 ASP 168 -1.02803 134 ALA 166 LYS 169 -0.50413 135 GLY 167 LYS 169 -0.88565 136 PRO 171 ASP 173 -1.32979 137 PRO 171 ASP 174 -0.60942 138 ALA 172 ASP 174 -1.27545 139 ALA 172 LYS 175 -0.39064 140 ASP 173 LYS 175 -0.81563 141 ASP 174 THR 176 -0.92628 142 LYS 175 ALA 177 -0.64799 143 LYS 175 ILE 178 -0.34143 144 THR 176 ILE 178 -1.01113 145 THR 176 GLU 179 -0.49080 146 ALA 177 GLU 179 -1.27633 147 ALA 177 SER 180 -0.66459 148 ILE 178 SER 180 -1.58328 149 ILE 178 ALA 181 -0.64053 150 GLU 179 ALA 181 -0.92252 151 GLU 179 LEU 182 -0.38231 152 SER 180 LEU 182 -1.08746 153 SER 180 THR 183 -0.39196 154 ALA 181 THR 183 -1.27341 155 ALA 181 ALA 184 -0.51274 156 LEU 182 ALA 184 -1.12907 157 LEU 182 LEU 185 -0.49619 158 THR 183 LEU 185 -1.21106 159 THR 183 GLU 186 -0.43117 160 ALA 184 GLU 186 -1.23367 161 ALA 184 THR 187 -0.49334 162 LEU 185 THR 187 -1.15637 163 LEU 185 ALA 188 -0.41032 164 GLU 186 ALA 188 -0.86892 165 GLU 186 LEU 189 -0.33679 166 THR 187 LEU 189 -1.29887 167 ALA 188 LYS 190 -0.99080 168 ASP 193 ALA 195 -1.05379 169 ASP 193 ALA 196 -0.33836 170 LYS 194 ALA 196 -0.80171 171 LYS 194 ILE 197 -0.51253 172 ALA 195 ILE 197 -1.64749 173 ALA 195 GLU 198 -0.89683 174 ALA 196 GLU 198 -1.51068 175 ILE 197 ALA 199 -0.55907 176 GLU 198 LYS 200 -0.70926 177 GLU 198 MET 201 -0.39277 178 ALA 199 MET 201 -1.68110 179 ALA 199 GLN 202 -0.73684 180 LYS 200 GLN 202 -3.08961 181 LYS 200 GLU 203 -0.73324 182 MET 201 GLU 203 -0.99821 183 MET 201 LEU 204 -0.36289 184 GLN 202 LEU 204 -1.05106 185 GLN 202 ALA 205 -0.50731 186 GLU 203 ALA 205 -1.18337 187 GLU 203 GLN 206 -0.44217 188 LEU 204 GLN 206 -1.28596 189 LEU 204 VAL 207 -0.46862 190 ALA 205 VAL 207 -0.74122 191 SER 208 LYS 210 -0.85029 192 SER 208 LEU 211 -0.30129 193 GLN 209 LEU 211 -0.70500 194 GLN 209 MET 212 -0.35341 195 LYS 210 MET 212 -1.43753 196 LYS 210 GLU 213 -0.56234 197 LEU 211 GLU 213 -1.39438 198 LEU 211 ILE 214 -0.69000 199 MET 212 ILE 214 -1.19320 200 MET 212 ALA 215 -0.45819 201 GLU 213 ALA 215 -0.74615 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.65170 2 VAL 7 THR 29 -0.66186 3 PRO 9 LYS 27 -0.38081 4 LEU 10 ALA 26 -0.50046 5 LEU 10 GLY 56 -0.54170 6 SER 11 ILE 25 -0.66615 7 SER 11 GLN 55 -1.75536 8 LEU 12 THR 23 -0.45200 9 LEU 12 LEU 54 -0.50193 10 GLY 13 THR 22 -0.36958 11 GLY 13 VAL 53 -0.47605 12 ILE 14 HIS 52 -0.31543 13 GLU 15 VAL 20 -0.99619 14 THR 16 GLY 18 -2.82296 15 VAL 20 ARG 60 -0.66360 16 ALA 26 ASN 28 -0.57957 17 PRO 32 ILE 91 -0.42330 18 THR 33 ASP 90 -0.54127 19 LYS 34 PHE 89 -0.35266 20 HIS 35 THR 88 -0.45615 21 SER 36 VAL 87 -0.79095 22 PHE 39 ARG 219 -0.80341 23 ALA 42 ARG 80 -0.54185 24 GLU 43 PRO 79 -1.80702 25 ASP 44 ALA 78 -0.31813 26 SER 47 GLY 74 -0.51880 27 ALA 48 LEU 72 -1.13599 28 VAL 49 ASN 71 -0.55549 29 VAL 49 THR 223 -0.71520 30 SER 50 PHE 70 -0.52117 31 ILE 51 GLN 69 -0.59611 32 HIS 52 GLY 68 -0.83791 33 VAL 53 SER 66 -1.23912 34 LEU 54 LYS 65 -0.64625 35 ARG 60 ALA 62 -1.15824 36 ALA 61 ASP 63 -0.96368 37 PRO 79 GLY 81 -0.58676 38 ILE 85 ALA 101 -0.90563 39 PHE 89 HIS 98 -0.52974 40 ASP 90 LEU 97 -0.65964 41 ILE 91 GLY 95 -0.44725 42 ASP 92 ASP 94 -1.20737 43 ILE 96 ILE 114 -0.30985 44 LEU 97 THR 113 -0.52979 45 HIS 98 ILE 112 -0.53139 46 VAL 99 LYS 111 -0.63987 47 SER 100 GLN 110 -0.59729 48 ALA 101 GLU 109 -0.38518 49 LYS 102 GLY 107 -1.05571 50 ASP 103 ASN 105 -0.61604 51 LYS 115 SER 117 -1.05912 52 LEU 120 GLU 124 -0.51935 53 ASN 121 ASP 123 -1.57915 54 ASN 121 GLU 124 -1.41944 55 GLU 122 GLU 124 -4.10445 56 GLU 122 ILE 125 -0.39338 57 GLU 124 GLN 126 -0.66316 58 GLU 124 LYS 127 -0.46851 59 ILE 125 LYS 127 -2.33831 60 ILE 125 MET 128 -0.43666 61 GLN 126 MET 128 -2.49384 62 GLN 126 VAL 129 -1.44510 63 LYS 127 VAL 129 -1.33806 64 LYS 127 ARG 130 -0.61842 65 MET 128 ARG 130 -0.88902 66 MET 128 ASP 131 -0.49340 67 VAL 129 ASP 131 -1.08263 68 ASP 131 GLU 133 -0.88934 69 ASP 131 ALA 134 -0.38701 70 ALA 132 ALA 134 -0.97361 71 ALA 132 ASN 135 -1.04710 72 GLU 133 ASN 135 -4.98118 73 ASN 135 GLU 137 -0.74000 74 ASN 135 ALA 138 -0.34270 75 ALA 136 ALA 138 -1.20393 76 ALA 136 ASP 139 -0.71038 77 GLU 137 ASP 139 -5.12526 78 GLU 137 ARG 140 -1.39375 79 ALA 138 ARG 140 -1.38907 80 ALA 138 LYS 141 -0.76123 81 ASP 139 LYS 141 -1.29018 82 LYS 141 GLU 143 -0.96438 83 LYS 141 GLU 144 -0.39745 84 PHE 142 GLU 144 -0.93844 85 PHE 142 LEU 145 -0.46213 86 GLU 143 LEU 145 -3.32759 87 GLU 143 VAL 146 -0.73046 88 GLU 144 VAL 146 -0.64486 89 GLU 144 GLN 147 -0.41677 90 LEU 145 GLN 147 -1.43231 91 GLN 147 ARG 149 -0.80491 92 GLN 147 ASN 150 -0.45961 93 THR 148 ASN 150 -1.20858 94 THR 148 GLN 151 -0.42739 95 ARG 149 GLN 151 -5.97167 96 ARG 149 GLY 152 -1.11727 97 ASN 150 GLY 152 -0.94975 98 GLN 151 ASP 153 -0.94875 99 GLN 151 HIS 154 -0.42453 100 GLY 152 HIS 154 -2.27239 101 GLY 152 LEU 155 -0.70584 102 ASP 153 LEU 155 -1.25541 103 ASP 153 LEU 156 -0.48854 104 HIS 154 LEU 156 -0.85416 105 HIS 154 HIS 157 -0.43539 106 LEU 155 HIS 157 -0.94286 107 LEU 155 SER 158 -0.55256 108 LEU 156 SER 158 -1.19738 109 LEU 156 THR 159 -0.66274 110 HIS 157 THR 159 -0.97174 111 THR 159 LYS 161 -0.90014 112 LYS 161 VAL 163 -0.94120 113 VAL 163 GLU 165 -0.65699 114 VAL 163 ALA 166 -0.49550 115 GLU 164 ALA 166 -4.47479 116 ALA 166 ASP 168 -1.02803 117 ALA 166 LYS 169 -0.50413 118 GLY 167 LYS 169 -0.88565 119 PRO 171 ASP 173 -1.32979 120 PRO 171 ASP 174 -0.60942 121 ALA 172 ASP 174 -1.27545 122 ALA 172 LYS 175 -0.39064 123 ASP 173 LYS 175 -0.81563 124 ASP 174 THR 176 -0.92628 125 LYS 175 ALA 177 -0.64799 126 LYS 175 ILE 178 -0.34143 127 THR 176 ILE 178 -1.01113 128 THR 176 GLU 179 -0.49080 129 ALA 177 GLU 179 -1.27633 130 ALA 177 SER 180 -0.66459 131 ILE 178 SER 180 -1.58328 132 ILE 178 ALA 181 -0.64053 133 GLU 179 ALA 181 -0.92252 134 GLU 179 LEU 182 -0.38231 135 SER 180 LEU 182 -1.08746 136 SER 180 THR 183 -0.39196 137 ALA 181 THR 183 -1.27341 138 ALA 181 ALA 184 -0.51274 139 LEU 182 ALA 184 -1.12907 140 LEU 182 LEU 185 -0.49619 141 THR 183 LEU 185 -1.21106 142 THR 183 GLU 186 -0.43117 143 ALA 184 GLU 186 -1.23367 144 ALA 184 THR 187 -0.49334 145 LEU 185 THR 187 -1.15637 146 LEU 185 ALA 188 -0.41032 147 GLU 186 ALA 188 -0.86892 148 GLU 186 LEU 189 -0.33679 149 THR 187 LEU 189 -1.29887 150 ALA 188 LYS 190 -0.99080 151 ASP 193 ALA 195 -1.05379 152 ASP 193 ALA 196 -0.33836 153 LYS 194 ALA 196 -0.80171 154 LYS 194 ILE 197 -0.51253 155 ALA 195 ILE 197 -1.64749 156 ALA 195 GLU 198 -0.89683 157 ALA 196 GLU 198 -1.51068 158 ILE 197 ALA 199 -0.55907 159 GLU 198 LYS 200 -0.70926 160 GLU 198 MET 201 -0.39277 161 ALA 199 MET 201 -1.68110 162 ALA 199 GLN 202 -0.73684 163 LYS 200 GLN 202 -3.08961 164 LYS 200 GLU 203 -0.73324 165 MET 201 GLU 203 -0.99821 166 MET 201 LEU 204 -0.36289 167 GLN 202 LEU 204 -1.05106 168 GLN 202 ALA 205 -0.50731 169 GLU 203 ALA 205 -1.18337 170 GLU 203 GLN 206 -0.44217 171 LEU 204 GLN 206 -1.28596 172 LEU 204 VAL 207 -0.46862 173 ALA 205 VAL 207 -0.74122 174 SER 208 LYS 210 -0.85029 175 SER 208 LEU 211 -0.30129 176 GLN 209 LEU 211 -0.70500 177 GLN 209 MET 212 -0.35341 178 LYS 210 MET 212 -1.43753 179 LYS 210 GLU 213 -0.56234 180 LEU 211 GLU 213 -1.39438 181 LEU 211 ILE 214 -0.69000 182 MET 212 ILE 214 -1.19320 183 MET 212 ALA 215 -0.45819 184 GLU 213 ALA 215 -0.74615 Helix 1 123 131 Helix 2 140 146 Helix 3 150 159 Helix 4 174 190 Helix 5 193 199 Helix 6 200 208 Helix 7 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 14 56 51 antiparallel beta 3 31 36 91 86 antiparallel beta 4 41 44 80 77 antiparallel beta 5 47 52 72 67 antiparallel beta 6 95 101 114 108 UNRES seq: beta 9 12 28 25 beta 10 15 57 52 beta 32 37 92 87 beta 42 45 81 78 beta 48 53 73 68 beta 96 102 115 109 helix 124 132 helix 141 147 helix 151 160 helix 175 191 helix 194 200 helix 201 209 helix 210 216 roznica 0.599621586320116 1 roznica 0.599177414884695 1 roznica 0.598413507802154 1 roznica 0.597336920042567 1 roznica 0.595955044857270 1 roznica 0.594275017413086 1 roznica 0.592303959599474 1 roznica 0.590049821825776 1 roznica 0.587522374363953 1 roznica 0.584733862448678 1 PP contact map: 1 VAL 2 LEU 4 2 LEU 5 THR 30 3 ASP 6 THR 29 4 ASP 6 THR 30 5 VAL 7 PRO 9 6 VAL 7 LYS 27 7 VAL 7 ASN 28 8 VAL 7 THR 29 9 VAL 7 THR 30 10 THR 8 LEU 10 11 THR 8 LYS 27 12 THR 8 ASN 28 13 PRO 9 LYS 27 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 ILE 14 VAL 53 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 MET 17 LEU 221 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 VAL 20 ALA 61 58 THR 23 ILE 25 59 ALA 26 ASN 28 60 LYS 27 THR 29 61 THR 30 PRO 32 62 ILE 31 ILE 91 63 ILE 31 ASP 92 64 PRO 32 ASP 90 65 PRO 32 ILE 91 66 THR 33 PHE 89 67 THR 33 ASP 90 68 LYS 34 THR 88 69 LYS 34 PHE 89 70 HIS 35 VAL 87 71 HIS 35 THR 88 72 SER 36 GLU 86 73 SER 36 VAL 87 74 VAL 38 ASN 218 75 VAL 38 ARG 219 76 PHE 39 PRO 83 77 PHE 39 GLN 84 78 PHE 39 ASN 218 79 PHE 39 ARG 219 80 PHE 39 LEU 220 81 SER 40 ALA 42 82 SER 40 ARG 80 83 SER 40 GLY 81 84 SER 40 MET 82 85 SER 40 PRO 83 86 SER 40 ARG 219 87 SER 40 LEU 220 88 THR 41 GLU 43 89 THR 41 ARG 80 90 THR 41 LEU 220 91 THR 41 LEU 221 92 ALA 42 PRO 79 93 ALA 42 ARG 80 94 GLU 43 ASN 45 95 GLU 43 ALA 78 96 GLU 43 PRO 79 97 GLU 43 ARG 80 98 ASP 44 GLN 46 99 ASP 44 PRO 77 100 ASP 44 ALA 78 101 ASP 44 PRO 79 102 ASN 45 SER 47 103 GLN 46 ALA 48 104 SER 47 ASP 73 105 SER 47 GLY 74 106 SER 47 ILE 75 107 ALA 48 ASN 71 108 ALA 48 LEU 72 109 ALA 48 ASP 73 110 VAL 49 PHE 70 111 VAL 49 ASN 71 112 VAL 49 LEU 72 113 VAL 49 LEU 222 114 VAL 49 THR 223 115 SER 50 GLN 69 116 SER 50 PHE 70 117 SER 50 ASN 71 118 ILE 51 GLY 68 119 ILE 51 GLN 69 120 HIS 52 SER 66 121 HIS 52 LEU 67 122 HIS 52 GLY 68 123 HIS 52 GLN 69 124 VAL 53 LYS 65 125 VAL 53 SER 66 126 VAL 53 LEU 67 127 LEU 54 ASN 64 128 LEU 54 LYS 65 129 LEU 54 SER 66 130 GLN 55 ASN 64 131 ARG 58 ARG 60 132 LYS 59 ALA 61 133 ARG 60 ALA 62 134 ARG 60 ASP 63 135 ALA 61 ASP 63 136 ALA 62 ASN 64 137 LYS 65 LEU 67 138 SER 66 GLY 68 139 LEU 72 GLY 74 140 ILE 75 PRO 77 141 ALA 78 ARG 80 142 PRO 79 GLY 81 143 ARG 80 MET 82 144 GLY 81 PRO 83 145 PRO 83 ILE 85 146 GLN 84 LYS 102 147 ILE 85 ALA 101 148 ILE 85 LYS 102 149 GLU 86 SER 100 150 GLU 86 ALA 101 151 VAL 87 PHE 89 152 THR 88 ASP 90 153 THR 88 VAL 99 154 PHE 89 LEU 97 155 PHE 89 HIS 98 156 ASP 90 ILE 96 157 ASP 90 LEU 97 158 ASP 90 HIS 98 159 ILE 91 ALA 93 160 ILE 91 ASP 94 161 ILE 91 GLY 95 162 ILE 91 ILE 96 163 ILE 91 LEU 97 164 ASP 92 ASP 94 165 ASP 92 GLY 95 166 ALA 93 GLY 95 167 GLY 95 LYS 115 168 ILE 96 THR 113 169 ILE 96 ILE 114 170 ILE 96 LYS 115 171 LEU 97 ILE 112 172 LEU 97 THR 113 173 HIS 98 LYS 111 174 HIS 98 ILE 112 175 HIS 98 THR 113 176 VAL 99 GLN 110 177 VAL 99 LYS 111 178 VAL 99 ILE 112 179 SER 100 GLU 109 180 SER 100 GLN 110 181 ALA 101 LYS 108 182 ALA 101 GLU 109 183 LYS 102 LYS 104 184 LYS 102 ASN 105 185 LYS 102 SER 106 186 LYS 102 GLY 107 187 LYS 102 LYS 108 188 ASP 103 ASN 105 189 ASP 103 SER 106 190 ASP 103 GLY 107 191 LYS 104 SER 106 192 ASN 105 GLY 107 193 SER 106 LYS 108 194 ILE 114 ALA 116 195 ILE 114 SER 117 196 LYS 115 SER 117 197 ALA 116 SER 118 198 GLY 119 ASN 121 199 LEU 120 GLU 122 200 LEU 120 ASP 123 201 LEU 120 GLU 124 202 ASN 121 ASP 123 203 ASN 121 GLU 124 204 GLU 122 GLU 124 205 GLU 122 ILE 125 206 ASP 123 ILE 125 207 ASP 123 GLN 126 208 GLU 124 GLN 126 209 GLU 124 LYS 127 210 ILE 125 LYS 127 211 ILE 125 MET 128 212 ILE 125 VAL 129 213 GLN 126 MET 128 214 GLN 126 VAL 129 215 GLN 126 ARG 130 216 LYS 127 VAL 129 217 LYS 127 ARG 130 218 LYS 127 ASP 131 219 MET 128 ARG 130 220 MET 128 ASP 131 221 VAL 129 ASP 131 222 VAL 129 ALA 132 223 ARG 130 ALA 132 224 ARG 130 GLU 133 225 ASP 131 GLU 133 226 ASP 131 ALA 134 227 ASP 131 ASN 135 228 ALA 132 ALA 134 229 ALA 132 ASN 135 230 GLU 133 ASN 135 231 GLU 133 ALA 136 232 ALA 134 ALA 136 233 ASN 135 GLU 137 234 ASN 135 ALA 138 235 ALA 136 ALA 138 236 ALA 136 ASP 139 237 ALA 136 ARG 140 238 GLU 137 ASP 139 239 GLU 137 ARG 140 240 GLU 137 LYS 141 241 ALA 138 ARG 140 242 ALA 138 LYS 141 243 ASP 139 LYS 141 244 ASP 139 PHE 142 245 ARG 140 PHE 142 246 ARG 140 GLU 143 247 LYS 141 GLU 143 248 LYS 141 GLU 144 249 PHE 142 GLU 144 250 PHE 142 LEU 145 251 PHE 142 VAL 146 252 GLU 143 LEU 145 253 GLU 143 VAL 146 254 GLU 143 GLN 147 255 GLU 144 VAL 146 256 GLU 144 GLN 147 257 LEU 145 GLN 147 258 LEU 145 THR 148 259 VAL 146 THR 148 260 VAL 146 ARG 149 261 VAL 146 ASN 150 262 GLN 147 ARG 149 263 GLN 147 ASN 150 264 THR 148 ASN 150 265 THR 148 GLN 151 266 ARG 149 GLN 151 267 ARG 149 GLY 152 268 ARG 149 ASP 153 269 ASN 150 GLY 152 270 ASN 150 ASP 153 271 GLN 151 ASP 153 272 GLN 151 HIS 154 273 GLY 152 HIS 154 274 GLY 152 LEU 155 275 GLY 152 LEU 156 276 ASP 153 LEU 155 277 ASP 153 LEU 156 278 ASP 153 HIS 157 279 HIS 154 LEU 156 280 HIS 154 HIS 157 281 HIS 154 SER 158 282 LEU 155 HIS 157 283 LEU 155 SER 158 284 LEU 155 THR 159 285 LEU 156 SER 158 286 LEU 156 THR 159 287 HIS 157 THR 159 288 HIS 157 ARG 160 289 SER 158 ARG 160 290 SER 158 LYS 161 291 SER 158 GLN 162 292 THR 159 LYS 161 293 THR 159 GLN 162 294 ARG 160 GLN 162 295 ARG 160 VAL 163 296 LYS 161 VAL 163 297 LYS 161 GLU 164 298 GLN 162 GLU 164 299 GLN 162 GLU 165 300 VAL 163 GLU 165 301 VAL 163 ALA 166 302 GLU 164 ALA 166 303 GLU 164 GLY 167 304 GLU 165 GLY 167 305 ALA 166 ASP 168 306 ALA 166 LYS 169 307 GLY 167 LYS 169 308 ASP 168 LEU 170 309 LEU 170 ALA 172 310 LEU 170 ASP 173 311 LEU 170 ASP 174 312 PRO 171 ASP 173 313 PRO 171 ASP 174 314 PRO 171 LYS 175 315 ALA 172 ASP 174 316 ALA 172 LYS 175 317 ASP 173 LYS 175 318 ASP 173 THR 176 319 ASP 174 THR 176 320 ASP 174 ALA 177 321 LYS 175 ALA 177 322 LYS 175 ILE 178 323 LYS 175 GLU 179 324 THR 176 ILE 178 325 THR 176 GLU 179 326 THR 176 SER 180 327 ALA 177 GLU 179 328 ALA 177 SER 180 329 ALA 177 ALA 181 330 ILE 178 SER 180 331 ILE 178 ALA 181 332 ILE 178 LEU 182 333 GLU 179 ALA 181 334 GLU 179 LEU 182 335 SER 180 LEU 182 336 SER 180 THR 183 337 ALA 181 THR 183 338 ALA 181 ALA 184 339 ALA 181 LEU 185 340 LEU 182 ALA 184 341 LEU 182 LEU 185 342 THR 183 LEU 185 343 THR 183 GLU 186 344 ALA 184 GLU 186 345 ALA 184 THR 187 346 LEU 185 THR 187 347 LEU 185 ALA 188 348 GLU 186 ALA 188 349 GLU 186 LEU 189 350 THR 187 LEU 189 351 THR 187 LYS 190 352 ALA 188 LYS 190 353 LEU 189 GLY 191 354 GLY 191 ASP 193 355 GLU 192 LYS 194 356 ASP 193 ALA 195 357 ASP 193 ALA 196 358 LYS 194 ALA 196 359 LYS 194 ILE 197 360 LYS 194 GLU 198 361 ALA 195 ILE 197 362 ALA 195 GLU 198 363 ALA 196 GLU 198 364 ALA 196 ALA 199 365 ILE 197 ALA 199 366 ILE 197 LYS 200 367 GLU 198 LYS 200 368 GLU 198 MET 201 369 ALA 199 MET 201 370 ALA 199 GLN 202 371 ALA 199 GLU 203 372 LYS 200 GLN 202 373 LYS 200 GLU 203 374 LYS 200 LEU 204 375 MET 201 GLU 203 376 MET 201 LEU 204 377 GLN 202 LEU 204 378 GLN 202 ALA 205 379 GLN 202 GLN 206 380 GLU 203 ALA 205 381 GLU 203 GLN 206 382 LEU 204 GLN 206 383 LEU 204 VAL 207 384 ALA 205 VAL 207 385 ALA 205 SER 208 386 GLN 206 SER 208 387 VAL 207 GLN 209 388 SER 208 LYS 210 389 SER 208 LEU 211 390 GLN 209 LEU 211 391 GLN 209 MET 212 392 LYS 210 MET 212 393 LYS 210 GLU 213 394 LYS 210 ILE 214 395 LEU 211 GLU 213 396 LEU 211 ILE 214 397 LEU 211 ALA 215 398 MET 212 ILE 214 399 MET 212 ALA 215 400 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 PHE 89 ASP 90 ILE 91 ASP 92 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -235.035679664191 VDW energy between peptide-group centers: -61.6607502545355 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.65282 2 VAL 7 ASN 28 -0.58376 3 VAL 7 THR 29 -0.66673 4 THR 8 LYS 27 -0.31403 5 PRO 9 LYS 27 -0.38365 6 LEU 10 ALA 26 -0.50258 7 LEU 10 GLN 55 -0.71106 8 LEU 10 GLY 56 -0.52951 9 SER 11 ILE 25 -0.66489 10 SER 11 GLN 55 -1.74553 11 LEU 12 THR 23 -0.45462 12 LEU 12 LEU 24 -0.37945 13 LEU 12 LEU 54 -0.49530 14 GLY 13 MET 21 -0.31027 15 GLY 13 THR 22 -0.36302 16 GLY 13 VAL 53 -0.48421 17 ILE 14 HIS 52 -0.31217 18 GLU 15 GLY 19 -0.43474 19 GLU 15 VAL 20 -0.99425 20 THR 16 GLY 18 -2.68732 21 GLY 19 ARG 60 -0.53747 22 VAL 20 LYS 59 -0.50386 23 VAL 20 ARG 60 -0.66946 24 ALA 26 ASN 28 -0.57992 25 PRO 32 ILE 91 -0.42840 26 THR 33 ASP 90 -0.53875 27 LYS 34 THR 88 -0.37399 28 LYS 34 PHE 89 -0.35610 29 HIS 35 THR 88 -0.45994 30 SER 36 VAL 87 -0.78938 31 PHE 39 ARG 219 -0.81596 32 THR 41 ARG 80 -0.30975 33 ALA 42 ARG 80 -0.52407 34 GLU 43 PRO 79 -1.73276 35 ASP 44 ALA 78 -0.31741 36 SER 47 ASP 73 -0.33407 37 SER 47 GLY 74 -0.51046 38 ALA 48 LEU 72 -1.04859 39 VAL 49 ASN 71 -0.52857 40 VAL 49 THR 223 -0.71794 41 SER 50 PHE 70 -0.52155 42 ILE 51 GLN 69 -0.59523 43 HIS 52 GLY 68 -0.83376 44 VAL 53 SER 66 -1.23824 45 LEU 54 ASN 64 -0.40663 46 LEU 54 LYS 65 -0.64471 47 ARG 60 ALA 62 -1.14079 48 ALA 61 ASP 63 -0.96120 49 PRO 79 GLY 81 -0.58802 50 ILE 85 ALA 101 -0.86668 51 ILE 85 LYS 102 -0.36341 52 GLU 86 ALA 101 -0.41962 53 PHE 89 HIS 98 -0.52926 54 ASP 90 LEU 97 -0.66393 55 ILE 91 GLY 95 -0.44540 56 ILE 91 ILE 96 -0.43762 57 ASP 92 ASP 94 -1.19815 58 ILE 96 ILE 114 -0.31270 59 LEU 97 THR 113 -0.52685 60 HIS 98 ILE 112 -0.53087 61 VAL 99 LYS 111 -0.62855 62 SER 100 GLU 109 -0.48256 63 SER 100 GLN 110 -0.59710 64 ALA 101 GLU 109 -0.39379 65 LYS 102 GLY 107 -1.05904 66 LYS 102 LYS 108 -0.37253 67 ASP 103 ASN 105 -0.61774 68 LYS 115 SER 117 -1.04788 69 LEU 120 GLU 124 -0.51833 70 ASN 121 ASP 123 -1.56535 71 ASN 121 GLU 124 -1.38962 72 GLU 122 GLU 124 -3.85890 73 GLU 122 ILE 125 -0.39560 74 GLU 124 GLN 126 -0.68359 75 GLU 124 LYS 127 -0.46593 76 ILE 125 LYS 127 -2.24504 77 ILE 125 MET 128 -0.44800 78 GLN 126 MET 128 -2.44509 79 GLN 126 VAL 129 -1.41973 80 LYS 127 VAL 129 -1.37034 81 LYS 127 ARG 130 -0.62912 82 MET 128 ARG 130 -0.89908 83 MET 128 ASP 131 -0.49499 84 VAL 129 ASP 131 -1.07511 85 ASP 131 GLU 133 -0.91330 86 ASP 131 ALA 134 -0.39147 87 ALA 132 ALA 134 -0.97803 88 ALA 132 ASN 135 -1.02236 89 GLU 133 ASN 135 -4.53907 90 ASN 135 GLU 137 -0.76995 91 ASN 135 ALA 138 -0.35183 92 ALA 136 ALA 138 -1.20740 93 ALA 136 ASP 139 -0.72358 94 GLU 137 ASP 139 -4.87145 95 GLU 137 ARG 140 -1.35302 96 ALA 138 ARG 140 -1.39456 97 ALA 138 LYS 141 -0.75280 98 ASP 139 LYS 141 -1.28387 99 LYS 141 GLU 143 -0.98974 100 LYS 141 GLU 144 -0.40041 101 PHE 142 GLU 144 -0.94577 102 PHE 142 LEU 145 -0.47503 103 GLU 143 LEU 145 -3.24543 104 GLU 143 VAL 146 -0.71782 105 GLU 144 VAL 146 -0.65293 106 GLU 144 GLN 147 -0.41166 107 LEU 145 GLN 147 -1.40044 108 GLN 147 ARG 149 -0.82829 109 GLN 147 ASN 150 -0.46282 110 THR 148 ASN 150 -1.21242 111 THR 148 GLN 151 -0.43430 112 ARG 149 GLN 151 -5.49361 113 ARG 149 GLY 152 -1.07487 114 ASN 150 GLY 152 -0.95697 115 GLN 151 ASP 153 -0.96058 116 GLN 151 HIS 154 -0.43343 117 GLY 152 HIS 154 -2.27926 118 GLY 152 LEU 155 -0.71321 119 ASP 153 LEU 155 -1.25930 120 ASP 153 LEU 156 -0.49061 121 HIS 154 LEU 156 -0.85850 122 HIS 154 HIS 157 -0.43508 123 LEU 155 HIS 157 -0.93710 124 LEU 155 SER 158 -0.55059 125 LEU 156 SER 158 -1.19430 126 LEU 156 THR 159 -0.65228 127 HIS 157 THR 159 -0.96809 128 THR 159 LYS 161 -0.91295 129 LYS 161 VAL 163 -0.94043 130 VAL 163 GLU 165 -0.66378 131 VAL 163 ALA 166 -0.49543 132 GLU 164 ALA 166 -4.27627 133 ALA 166 ASP 168 -1.03315 134 ALA 166 LYS 169 -0.50085 135 GLY 167 LYS 169 -0.87447 136 PRO 171 ASP 173 -1.31642 137 PRO 171 ASP 174 -0.60870 138 ALA 172 ASP 174 -1.27178 139 ALA 172 LYS 175 -0.39132 140 ASP 173 LYS 175 -0.81215 141 ASP 174 THR 176 -0.93142 142 LYS 175 ALA 177 -0.65057 143 LYS 175 ILE 178 -0.34247 144 THR 176 ILE 178 -1.00177 145 THR 176 GLU 179 -0.48335 146 ALA 177 GLU 179 -1.25543 147 ALA 177 SER 180 -0.65567 148 ILE 178 SER 180 -1.56867 149 ILE 178 ALA 181 -0.64200 150 GLU 179 ALA 181 -0.92809 151 GLU 179 LEU 182 -0.38173 152 SER 180 LEU 182 -1.08267 153 SER 180 THR 183 -0.39007 154 ALA 181 THR 183 -1.24413 155 ALA 181 ALA 184 -0.50963 156 LEU 182 ALA 184 -1.13181 157 LEU 182 LEU 185 -0.49455 158 THR 183 LEU 185 -1.20370 159 THR 183 GLU 186 -0.43181 160 ALA 184 GLU 186 -1.21443 161 ALA 184 THR 187 -0.49276 162 LEU 185 THR 187 -1.16018 163 LEU 185 ALA 188 -0.41421 164 GLU 186 ALA 188 -0.87151 165 GLU 186 LEU 189 -0.33933 166 THR 187 LEU 189 -1.29191 167 ALA 188 LYS 190 -0.97952 168 ASP 193 ALA 195 -1.06085 169 ASP 193 ALA 196 -0.34363 170 LYS 194 ALA 196 -0.82111 171 LYS 194 ILE 197 -0.51838 172 ALA 195 ILE 197 -1.61826 173 ALA 195 GLU 198 -0.88051 174 ALA 196 GLU 198 -1.49216 175 ILE 197 ALA 199 -0.56626 176 GLU 198 LYS 200 -0.72353 177 GLU 198 MET 201 -0.39307 178 ALA 199 MET 201 -1.65482 179 ALA 199 GLN 202 -0.72950 180 LYS 200 GLN 202 -2.99063 181 LYS 200 GLU 203 -0.72341 182 MET 201 GLU 203 -0.99967 183 MET 201 LEU 204 -0.36620 184 GLN 202 LEU 204 -1.05396 185 GLN 202 ALA 205 -0.51299 186 GLU 203 ALA 205 -1.19018 187 GLU 203 GLN 206 -0.43994 188 LEU 204 GLN 206 -1.26781 189 LEU 204 VAL 207 -0.47081 190 ALA 205 VAL 207 -0.74499 191 SER 208 LYS 210 -0.84185 192 SER 208 LEU 211 -0.30036 193 GLN 209 LEU 211 -0.70356 194 GLN 209 MET 212 -0.35294 195 LYS 210 MET 212 -1.44397 196 LYS 210 GLU 213 -0.55980 197 LEU 211 GLU 213 -1.37549 198 LEU 211 ILE 214 -0.68541 199 MET 212 ILE 214 -1.19498 200 MET 212 ALA 215 -0.46274 201 GLU 213 ALA 215 -0.75405 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.65282 2 VAL 7 THR 29 -0.66673 3 PRO 9 LYS 27 -0.38365 4 LEU 10 ALA 26 -0.50258 5 LEU 10 GLY 56 -0.52951 6 SER 11 ILE 25 -0.66489 7 SER 11 GLN 55 -1.74553 8 LEU 12 THR 23 -0.45462 9 LEU 12 LEU 54 -0.49530 10 GLY 13 THR 22 -0.36302 11 GLY 13 VAL 53 -0.48421 12 ILE 14 HIS 52 -0.31217 13 GLU 15 VAL 20 -0.99425 14 THR 16 GLY 18 -2.68732 15 VAL 20 ARG 60 -0.66946 16 ALA 26 ASN 28 -0.57992 17 PRO 32 ILE 91 -0.42840 18 THR 33 ASP 90 -0.53875 19 LYS 34 PHE 89 -0.35610 20 HIS 35 THR 88 -0.45994 21 SER 36 VAL 87 -0.78938 22 PHE 39 ARG 219 -0.81596 23 ALA 42 ARG 80 -0.52407 24 GLU 43 PRO 79 -1.73276 25 ASP 44 ALA 78 -0.31741 26 SER 47 GLY 74 -0.51046 27 ALA 48 LEU 72 -1.04859 28 VAL 49 ASN 71 -0.52857 29 VAL 49 THR 223 -0.71794 30 SER 50 PHE 70 -0.52155 31 ILE 51 GLN 69 -0.59523 32 HIS 52 GLY 68 -0.83376 33 VAL 53 SER 66 -1.23824 34 LEU 54 LYS 65 -0.64471 35 ARG 60 ALA 62 -1.14079 36 ALA 61 ASP 63 -0.96120 37 PRO 79 GLY 81 -0.58802 38 ILE 85 ALA 101 -0.86668 39 PHE 89 HIS 98 -0.52926 40 ASP 90 LEU 97 -0.66393 41 ILE 91 GLY 95 -0.44540 42 ASP 92 ASP 94 -1.19815 43 ILE 96 ILE 114 -0.31270 44 LEU 97 THR 113 -0.52685 45 HIS 98 ILE 112 -0.53087 46 VAL 99 LYS 111 -0.62855 47 SER 100 GLN 110 -0.59710 48 ALA 101 GLU 109 -0.39379 49 LYS 102 GLY 107 -1.05904 50 ASP 103 ASN 105 -0.61774 51 LYS 115 SER 117 -1.04788 52 LEU 120 GLU 124 -0.51833 53 ASN 121 ASP 123 -1.56535 54 ASN 121 GLU 124 -1.38962 55 GLU 122 GLU 124 -3.85890 56 GLU 122 ILE 125 -0.39560 57 GLU 124 GLN 126 -0.68359 58 GLU 124 LYS 127 -0.46593 59 ILE 125 LYS 127 -2.24504 60 ILE 125 MET 128 -0.44800 61 GLN 126 MET 128 -2.44509 62 GLN 126 VAL 129 -1.41973 63 LYS 127 VAL 129 -1.37034 64 LYS 127 ARG 130 -0.62912 65 MET 128 ARG 130 -0.89908 66 MET 128 ASP 131 -0.49499 67 VAL 129 ASP 131 -1.07511 68 ASP 131 GLU 133 -0.91330 69 ASP 131 ALA 134 -0.39147 70 ALA 132 ALA 134 -0.97803 71 ALA 132 ASN 135 -1.02236 72 GLU 133 ASN 135 -4.53907 73 ASN 135 GLU 137 -0.76995 74 ASN 135 ALA 138 -0.35183 75 ALA 136 ALA 138 -1.20740 76 ALA 136 ASP 139 -0.72358 77 GLU 137 ASP 139 -4.87145 78 GLU 137 ARG 140 -1.35302 79 ALA 138 ARG 140 -1.39456 80 ALA 138 LYS 141 -0.75280 81 ASP 139 LYS 141 -1.28387 82 LYS 141 GLU 143 -0.98974 83 LYS 141 GLU 144 -0.40041 84 PHE 142 GLU 144 -0.94577 85 PHE 142 LEU 145 -0.47503 86 GLU 143 LEU 145 -3.24543 87 GLU 143 VAL 146 -0.71782 88 GLU 144 VAL 146 -0.65293 89 GLU 144 GLN 147 -0.41166 90 LEU 145 GLN 147 -1.40044 91 GLN 147 ARG 149 -0.82829 92 GLN 147 ASN 150 -0.46282 93 THR 148 ASN 150 -1.21242 94 THR 148 GLN 151 -0.43430 95 ARG 149 GLN 151 -5.49361 96 ARG 149 GLY 152 -1.07487 97 ASN 150 GLY 152 -0.95697 98 GLN 151 ASP 153 -0.96058 99 GLN 151 HIS 154 -0.43343 100 GLY 152 HIS 154 -2.27926 101 GLY 152 LEU 155 -0.71321 102 ASP 153 LEU 155 -1.25930 103 ASP 153 LEU 156 -0.49061 104 HIS 154 LEU 156 -0.85850 105 HIS 154 HIS 157 -0.43508 106 LEU 155 HIS 157 -0.93710 107 LEU 155 SER 158 -0.55059 108 LEU 156 SER 158 -1.19430 109 LEU 156 THR 159 -0.65228 110 HIS 157 THR 159 -0.96809 111 THR 159 LYS 161 -0.91295 112 LYS 161 VAL 163 -0.94043 113 VAL 163 GLU 165 -0.66378 114 VAL 163 ALA 166 -0.49543 115 GLU 164 ALA 166 -4.27627 116 ALA 166 ASP 168 -1.03315 117 ALA 166 LYS 169 -0.50085 118 GLY 167 LYS 169 -0.87447 119 PRO 171 ASP 173 -1.31642 120 PRO 171 ASP 174 -0.60870 121 ALA 172 ASP 174 -1.27178 122 ALA 172 LYS 175 -0.39132 123 ASP 173 LYS 175 -0.81215 124 ASP 174 THR 176 -0.93142 125 LYS 175 ALA 177 -0.65057 126 LYS 175 ILE 178 -0.34247 127 THR 176 ILE 178 -1.00177 128 THR 176 GLU 179 -0.48335 129 ALA 177 GLU 179 -1.25543 130 ALA 177 SER 180 -0.65567 131 ILE 178 SER 180 -1.56867 132 ILE 178 ALA 181 -0.64200 133 GLU 179 ALA 181 -0.92809 134 GLU 179 LEU 182 -0.38173 135 SER 180 LEU 182 -1.08267 136 SER 180 THR 183 -0.39007 137 ALA 181 THR 183 -1.24413 138 ALA 181 ALA 184 -0.50963 139 LEU 182 ALA 184 -1.13181 140 LEU 182 LEU 185 -0.49455 141 THR 183 LEU 185 -1.20370 142 THR 183 GLU 186 -0.43181 143 ALA 184 GLU 186 -1.21443 144 ALA 184 THR 187 -0.49276 145 LEU 185 THR 187 -1.16018 146 LEU 185 ALA 188 -0.41421 147 GLU 186 ALA 188 -0.87151 148 GLU 186 LEU 189 -0.33933 149 THR 187 LEU 189 -1.29191 150 ALA 188 LYS 190 -0.97952 151 ASP 193 ALA 195 -1.06085 152 ASP 193 ALA 196 -0.34363 153 LYS 194 ALA 196 -0.82111 154 LYS 194 ILE 197 -0.51838 155 ALA 195 ILE 197 -1.61826 156 ALA 195 GLU 198 -0.88051 157 ALA 196 GLU 198 -1.49216 158 ILE 197 ALA 199 -0.56626 159 GLU 198 LYS 200 -0.72353 160 GLU 198 MET 201 -0.39307 161 ALA 199 MET 201 -1.65482 162 ALA 199 GLN 202 -0.72950 163 LYS 200 GLN 202 -2.99063 164 LYS 200 GLU 203 -0.72341 165 MET 201 GLU 203 -0.99967 166 MET 201 LEU 204 -0.36620 167 GLN 202 LEU 204 -1.05396 168 GLN 202 ALA 205 -0.51299 169 GLU 203 ALA 205 -1.19018 170 GLU 203 GLN 206 -0.43994 171 LEU 204 GLN 206 -1.26781 172 LEU 204 VAL 207 -0.47081 173 ALA 205 VAL 207 -0.74499 174 SER 208 LYS 210 -0.84185 175 SER 208 LEU 211 -0.30036 176 GLN 209 LEU 211 -0.70356 177 GLN 209 MET 212 -0.35294 178 LYS 210 MET 212 -1.44397 179 LYS 210 GLU 213 -0.55980 180 LEU 211 GLU 213 -1.37549 181 LEU 211 ILE 214 -0.68541 182 MET 212 ILE 214 -1.19498 183 MET 212 ALA 215 -0.46274 184 GLU 213 ALA 215 -0.75405 Helix 1 123 131 Helix 2 140 146 Helix 3 150 159 Helix 4 174 190 Helix 5 193 199 Helix 6 200 208 Helix 7 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 14 56 51 antiparallel beta 3 31 36 91 86 antiparallel beta 4 41 44 80 77 antiparallel beta 5 47 52 72 67 antiparallel beta 6 95 101 114 108 UNRES seq: beta 9 12 28 25 beta 10 15 57 52 beta 32 37 92 87 beta 42 45 81 78 beta 48 53 73 68 beta 96 102 115 109 helix 124 132 helix 141 147 helix 151 160 helix 175 191 helix 194 200 helix 201 209 helix 210 216 roznica 0.581699350677515 1 roznica 0.578435724764222 1 roznica 0.574961838241763 1 roznica 0.571297705673025 1 roznica 0.567463977186804 1 roznica 0.563481497486831 1 roznica 0.559370947128569 1 roznica 0.555152552631237 1 roznica 0.550845851579272 1 roznica 0.546469501670693 1 PP contact map: 1 VAL 2 LEU 4 2 LEU 5 THR 30 3 ASP 6 THR 29 4 ASP 6 THR 30 5 VAL 7 PRO 9 6 VAL 7 LYS 27 7 VAL 7 ASN 28 8 VAL 7 THR 29 9 VAL 7 THR 30 10 THR 8 LEU 10 11 THR 8 LYS 27 12 THR 8 ASN 28 13 PRO 9 LYS 27 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 ILE 14 VAL 53 42 GLU 15 MET 17 43 GLU 15 GLY 18 44 GLU 15 GLY 19 45 GLU 15 VAL 20 46 GLU 15 MET 21 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 MET 17 LEU 221 53 GLY 19 LYS 59 54 GLY 19 ARG 60 55 GLY 19 ALA 61 56 VAL 20 LYS 59 57 VAL 20 ARG 60 58 VAL 20 ALA 61 59 THR 23 ILE 25 60 ALA 26 ASN 28 61 LYS 27 THR 29 62 THR 30 PRO 32 63 ILE 31 ILE 91 64 ILE 31 ASP 92 65 PRO 32 ASP 90 66 PRO 32 ILE 91 67 PRO 32 ASP 92 68 THR 33 PHE 89 69 THR 33 ASP 90 70 LYS 34 THR 88 71 LYS 34 PHE 89 72 HIS 35 VAL 87 73 HIS 35 THR 88 74 SER 36 GLU 86 75 SER 36 VAL 87 76 VAL 38 ASN 218 77 VAL 38 ARG 219 78 PHE 39 PRO 83 79 PHE 39 GLN 84 80 PHE 39 ASN 218 81 PHE 39 ARG 219 82 PHE 39 LEU 220 83 SER 40 ALA 42 84 SER 40 ARG 80 85 SER 40 GLY 81 86 SER 40 MET 82 87 SER 40 PRO 83 88 SER 40 ARG 219 89 SER 40 LEU 220 90 THR 41 GLU 43 91 THR 41 ARG 80 92 THR 41 LEU 220 93 THR 41 LEU 221 94 ALA 42 PRO 79 95 ALA 42 ARG 80 96 GLU 43 ASN 45 97 GLU 43 ALA 78 98 GLU 43 PRO 79 99 GLU 43 ARG 80 100 ASP 44 GLN 46 101 ASP 44 PRO 77 102 ASP 44 ALA 78 103 ASP 44 PRO 79 104 ASN 45 SER 47 105 GLN 46 ALA 48 106 SER 47 ASP 73 107 SER 47 GLY 74 108 SER 47 ILE 75 109 ALA 48 ASN 71 110 ALA 48 LEU 72 111 ALA 48 ASP 73 112 VAL 49 PHE 70 113 VAL 49 ASN 71 114 VAL 49 LEU 72 115 VAL 49 LEU 222 116 VAL 49 THR 223 117 SER 50 GLN 69 118 SER 50 PHE 70 119 SER 50 ASN 71 120 ILE 51 GLY 68 121 ILE 51 GLN 69 122 HIS 52 SER 66 123 HIS 52 LEU 67 124 HIS 52 GLY 68 125 HIS 52 GLN 69 126 VAL 53 LYS 65 127 VAL 53 SER 66 128 VAL 53 LEU 67 129 LEU 54 ASN 64 130 LEU 54 LYS 65 131 LEU 54 SER 66 132 GLN 55 ASN 64 133 ARG 58 ARG 60 134 LYS 59 ALA 61 135 ARG 60 ALA 62 136 ARG 60 ASP 63 137 ALA 61 ASP 63 138 ALA 62 ASN 64 139 LYS 65 LEU 67 140 SER 66 GLY 68 141 LEU 72 GLY 74 142 ILE 75 PRO 77 143 ALA 78 ARG 80 144 PRO 79 GLY 81 145 ARG 80 MET 82 146 GLY 81 PRO 83 147 PRO 83 ILE 85 148 GLN 84 LYS 102 149 ILE 85 ALA 101 150 ILE 85 LYS 102 151 GLU 86 SER 100 152 GLU 86 ALA 101 153 THR 88 ASP 90 154 THR 88 VAL 99 155 PHE 89 LEU 97 156 PHE 89 HIS 98 157 ASP 90 ILE 96 158 ASP 90 LEU 97 159 ASP 90 HIS 98 160 ILE 91 ALA 93 161 ILE 91 ASP 94 162 ILE 91 GLY 95 163 ILE 91 ILE 96 164 ILE 91 LEU 97 165 ASP 92 ASP 94 166 ASP 92 GLY 95 167 ALA 93 GLY 95 168 GLY 95 LYS 115 169 ILE 96 THR 113 170 ILE 96 ILE 114 171 ILE 96 LYS 115 172 LEU 97 ILE 112 173 LEU 97 THR 113 174 HIS 98 LYS 111 175 HIS 98 ILE 112 176 HIS 98 THR 113 177 VAL 99 GLN 110 178 VAL 99 LYS 111 179 VAL 99 ILE 112 180 SER 100 GLU 109 181 SER 100 GLN 110 182 ALA 101 LYS 108 183 ALA 101 GLU 109 184 LYS 102 LYS 104 185 LYS 102 ASN 105 186 LYS 102 SER 106 187 LYS 102 GLY 107 188 LYS 102 LYS 108 189 ASP 103 ASN 105 190 ASP 103 SER 106 191 ASP 103 GLY 107 192 LYS 104 SER 106 193 ASN 105 GLY 107 194 SER 106 LYS 108 195 ILE 114 ALA 116 196 ILE 114 SER 117 197 LYS 115 SER 117 198 ALA 116 SER 118 199 GLY 119 ASN 121 200 LEU 120 GLU 122 201 LEU 120 ASP 123 202 LEU 120 GLU 124 203 ASN 121 ASP 123 204 ASN 121 GLU 124 205 GLU 122 GLU 124 206 GLU 122 ILE 125 207 ASP 123 ILE 125 208 ASP 123 GLN 126 209 GLU 124 GLN 126 210 GLU 124 LYS 127 211 ILE 125 LYS 127 212 ILE 125 MET 128 213 ILE 125 VAL 129 214 GLN 126 MET 128 215 GLN 126 VAL 129 216 GLN 126 ARG 130 217 LYS 127 VAL 129 218 LYS 127 ARG 130 219 LYS 127 ASP 131 220 MET 128 ARG 130 221 MET 128 ASP 131 222 VAL 129 ASP 131 223 VAL 129 ALA 132 224 ARG 130 ALA 132 225 ARG 130 GLU 133 226 ASP 131 GLU 133 227 ASP 131 ALA 134 228 ASP 131 ASN 135 229 ALA 132 ALA 134 230 ALA 132 ASN 135 231 GLU 133 ASN 135 232 GLU 133 ALA 136 233 ALA 134 ALA 136 234 ASN 135 GLU 137 235 ASN 135 ALA 138 236 ALA 136 ALA 138 237 ALA 136 ASP 139 238 ALA 136 ARG 140 239 GLU 137 ASP 139 240 GLU 137 ARG 140 241 GLU 137 LYS 141 242 ALA 138 ARG 140 243 ALA 138 LYS 141 244 ASP 139 LYS 141 245 ASP 139 PHE 142 246 ARG 140 PHE 142 247 ARG 140 GLU 143 248 LYS 141 GLU 143 249 LYS 141 GLU 144 250 PHE 142 GLU 144 251 PHE 142 LEU 145 252 PHE 142 VAL 146 253 GLU 143 LEU 145 254 GLU 143 VAL 146 255 GLU 143 GLN 147 256 GLU 144 VAL 146 257 GLU 144 GLN 147 258 LEU 145 GLN 147 259 LEU 145 THR 148 260 VAL 146 THR 148 261 VAL 146 ARG 149 262 VAL 146 ASN 150 263 GLN 147 ARG 149 264 GLN 147 ASN 150 265 THR 148 ASN 150 266 THR 148 GLN 151 267 ARG 149 GLN 151 268 ARG 149 GLY 152 269 ARG 149 ASP 153 270 ASN 150 GLY 152 271 ASN 150 ASP 153 272 GLN 151 ASP 153 273 GLN 151 HIS 154 274 GLY 152 HIS 154 275 GLY 152 LEU 155 276 GLY 152 LEU 156 277 ASP 153 LEU 155 278 ASP 153 LEU 156 279 ASP 153 HIS 157 280 HIS 154 LEU 156 281 HIS 154 HIS 157 282 HIS 154 SER 158 283 LEU 155 HIS 157 284 LEU 155 SER 158 285 LEU 155 THR 159 286 LEU 156 SER 158 287 LEU 156 THR 159 288 HIS 157 THR 159 289 HIS 157 ARG 160 290 SER 158 ARG 160 291 SER 158 LYS 161 292 SER 158 GLN 162 293 THR 159 LYS 161 294 THR 159 GLN 162 295 ARG 160 GLN 162 296 ARG 160 VAL 163 297 LYS 161 VAL 163 298 LYS 161 GLU 164 299 GLN 162 GLU 164 300 GLN 162 GLU 165 301 VAL 163 GLU 165 302 VAL 163 ALA 166 303 GLU 164 ALA 166 304 GLU 164 GLY 167 305 GLU 165 GLY 167 306 ALA 166 ASP 168 307 ALA 166 LYS 169 308 GLY 167 LYS 169 309 ASP 168 LEU 170 310 LEU 170 ALA 172 311 LEU 170 ASP 173 312 LEU 170 ASP 174 313 PRO 171 ASP 173 314 PRO 171 ASP 174 315 PRO 171 LYS 175 316 ALA 172 ASP 174 317 ALA 172 LYS 175 318 ASP 173 LYS 175 319 ASP 173 THR 176 320 ASP 174 THR 176 321 ASP 174 ALA 177 322 LYS 175 ALA 177 323 LYS 175 ILE 178 324 LYS 175 GLU 179 325 THR 176 ILE 178 326 THR 176 GLU 179 327 THR 176 SER 180 328 ALA 177 GLU 179 329 ALA 177 SER 180 330 ALA 177 ALA 181 331 ILE 178 SER 180 332 ILE 178 ALA 181 333 ILE 178 LEU 182 334 GLU 179 ALA 181 335 GLU 179 LEU 182 336 SER 180 LEU 182 337 SER 180 THR 183 338 ALA 181 THR 183 339 ALA 181 ALA 184 340 ALA 181 LEU 185 341 LEU 182 ALA 184 342 LEU 182 LEU 185 343 THR 183 LEU 185 344 THR 183 GLU 186 345 ALA 184 GLU 186 346 ALA 184 THR 187 347 LEU 185 THR 187 348 LEU 185 ALA 188 349 GLU 186 ALA 188 350 GLU 186 LEU 189 351 THR 187 LEU 189 352 THR 187 LYS 190 353 ALA 188 LYS 190 354 LEU 189 GLY 191 355 GLY 191 ASP 193 356 GLU 192 LYS 194 357 ASP 193 ALA 195 358 ASP 193 ALA 196 359 LYS 194 ALA 196 360 LYS 194 ILE 197 361 LYS 194 GLU 198 362 ALA 195 ILE 197 363 ALA 195 GLU 198 364 ALA 196 GLU 198 365 ALA 196 ALA 199 366 ILE 197 ALA 199 367 ILE 197 LYS 200 368 GLU 198 LYS 200 369 GLU 198 MET 201 370 ALA 199 MET 201 371 ALA 199 GLN 202 372 ALA 199 GLU 203 373 LYS 200 GLN 202 374 LYS 200 GLU 203 375 LYS 200 LEU 204 376 MET 201 GLU 203 377 MET 201 LEU 204 378 GLN 202 LEU 204 379 GLN 202 ALA 205 380 GLN 202 GLN 206 381 GLU 203 ALA 205 382 GLU 203 GLN 206 383 LEU 204 GLN 206 384 LEU 204 VAL 207 385 ALA 205 VAL 207 386 ALA 205 SER 208 387 GLN 206 SER 208 388 VAL 207 GLN 209 389 SER 208 LYS 210 390 SER 208 LEU 211 391 GLN 209 LEU 211 392 GLN 209 MET 212 393 LYS 210 MET 212 394 LYS 210 GLU 213 395 LYS 210 ILE 214 396 LEU 211 GLU 213 397 LEU 211 ILE 214 398 LEU 211 ALA 215 399 MET 212 ILE 214 400 MET 212 ALA 215 401 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 PHE 89 ASP 90 ILE 91 ASP 92 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -229.997956034898 VDW energy between peptide-group centers: -175.717244820411 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.65598 2 VAL 7 ASN 28 -0.59033 3 VAL 7 THR 29 -0.66931 4 THR 8 LYS 27 -0.31876 5 PRO 9 LYS 27 -0.38793 6 LEU 10 ALA 26 -0.50057 7 LEU 10 GLN 55 -0.70070 8 LEU 10 GLY 56 -0.50569 9 SER 11 ILE 25 -0.66405 10 SER 11 GLN 55 -1.69876 11 LEU 12 THR 23 -0.45865 12 LEU 12 LEU 24 -0.39066 13 LEU 12 LEU 54 -0.48125 14 GLY 13 THR 22 -0.34872 15 GLY 13 VAL 53 -0.50084 16 GLU 15 GLY 19 -0.48719 17 GLU 15 VAL 20 -0.97691 18 THR 16 GLY 18 -2.40982 19 GLY 19 ARG 60 -0.55243 20 VAL 20 LYS 59 -0.50271 21 VAL 20 ARG 60 -0.67981 22 ALA 26 ASN 28 -0.58265 23 PRO 32 ILE 91 -0.43861 24 THR 33 ASP 90 -0.53650 25 LYS 34 THR 88 -0.36936 26 LYS 34 PHE 89 -0.36513 27 HIS 35 THR 88 -0.46769 28 SER 36 VAL 87 -0.77652 29 PHE 39 ARG 219 -0.83366 30 THR 41 ARG 80 -0.31415 31 ALA 42 ARG 80 -0.48147 32 GLU 43 PRO 79 -1.53046 33 ASP 44 ALA 78 -0.31802 34 SER 47 ASP 73 -0.33611 35 SER 47 GLY 74 -0.49055 36 ALA 48 ASN 71 -0.30092 37 ALA 48 LEU 72 -0.91849 38 VAL 49 ASN 71 -0.49611 39 VAL 49 THR 223 -0.71522 40 SER 50 PHE 70 -0.52291 41 ILE 51 GLN 69 -0.60087 42 HIS 52 GLY 68 -0.82324 43 VAL 53 SER 66 -1.23956 44 LEU 54 ASN 64 -0.41047 45 LEU 54 LYS 65 -0.64237 46 ARG 60 ALA 62 -1.12157 47 ALA 61 ASP 63 -0.95448 48 PRO 79 GLY 81 -0.58751 49 ILE 85 ALA 101 -0.77419 50 ILE 85 LYS 102 -0.35505 51 GLU 86 ALA 101 -0.43366 52 PHE 89 HIS 98 -0.52799 53 ASP 90 LEU 97 -0.66953 54 ILE 91 GLY 95 -0.44004 55 ILE 91 ILE 96 -0.44036 56 ASP 92 ASP 94 -1.17201 57 ILE 96 ILE 114 -0.31961 58 LEU 97 THR 113 -0.52141 59 HIS 98 ILE 112 -0.53462 60 VAL 99 LYS 111 -0.60367 61 SER 100 GLU 109 -0.46948 62 SER 100 GLN 110 -0.59595 63 ALA 101 GLU 109 -0.40550 64 LYS 102 GLY 107 -1.06417 65 LYS 102 LYS 108 -0.35586 66 ASP 103 ASN 105 -0.60612 67 LYS 115 SER 117 -1.02359 68 LEU 120 GLU 124 -0.50701 69 ASN 121 ASP 123 -1.53076 70 ASN 121 GLU 124 -1.26781 71 GLU 122 GLU 124 -3.28523 72 GLU 122 ILE 125 -0.39651 73 GLU 124 GLN 126 -0.74705 74 GLU 124 LYS 127 -0.46503 75 ILE 125 LYS 127 -2.08381 76 ILE 125 MET 128 -0.48358 77 GLN 126 MET 128 -2.33214 78 GLN 126 VAL 129 -1.36499 79 LYS 127 VAL 129 -1.46521 80 LYS 127 ARG 130 -0.65361 81 MET 128 ARG 130 -0.91869 82 MET 128 ASP 131 -0.49391 83 VAL 129 ASP 131 -1.05270 84 ASP 131 GLU 133 -0.98151 85 ASP 131 ALA 134 -0.40230 86 ALA 132 ALA 134 -0.99262 87 ALA 132 ASN 135 -0.96275 88 GLU 133 ASN 135 -3.69142 89 ASN 135 GLU 137 -0.84046 90 ASN 135 ALA 138 -0.37145 91 ALA 136 ALA 138 -1.21200 92 ALA 136 ASP 139 -0.74010 93 GLU 137 ASP 139 -4.25873 94 GLU 137 ARG 140 -1.24449 95 ALA 138 ARG 140 -1.39366 96 ALA 138 LYS 141 -0.73436 97 ASP 139 LYS 141 -1.27670 98 LYS 141 GLU 143 -1.04967 99 LYS 141 GLU 144 -0.40451 100 PHE 142 GLU 144 -0.95774 101 PHE 142 LEU 145 -0.49377 102 GLU 143 LEU 145 -2.96401 103 GLU 143 VAL 146 -0.68697 104 GLU 144 VAL 146 -0.68066 105 GLU 144 GLN 147 -0.40665 106 LEU 145 GLN 147 -1.33796 107 GLN 147 ARG 149 -0.87604 108 GLN 147 ASN 150 -0.46836 109 THR 148 ASN 150 -1.22568 110 THR 148 GLN 151 -0.44634 111 ARG 149 GLN 151 -4.46112 112 ARG 149 GLY 152 -0.97613 113 ASN 150 GLY 152 -0.97400 114 ASN 150 ASP 153 -0.30458 115 GLN 151 ASP 153 -0.98126 116 GLN 151 HIS 154 -0.45363 117 GLY 152 HIS 154 -2.26961 118 GLY 152 LEU 155 -0.72514 119 ASP 153 LEU 155 -1.25584 120 ASP 153 LEU 156 -0.49326 121 HIS 154 LEU 156 -0.86642 122 HIS 154 HIS 157 -0.43388 123 LEU 155 HIS 157 -0.92083 124 LEU 155 SER 158 -0.54619 125 LEU 156 SER 158 -1.18405 126 LEU 156 THR 159 -0.63141 127 HIS 157 THR 159 -0.96803 128 SER 158 LYS 161 -0.30621 129 THR 159 LYS 161 -0.95808 130 THR 159 GLN 162 -0.30734 131 ARG 160 GLN 162 -0.51268 132 LYS 161 VAL 163 -0.94239 133 VAL 163 GLU 165 -0.70401 134 VAL 163 ALA 166 -0.50197 135 GLU 164 ALA 166 -3.80738 136 ALA 166 ASP 168 -1.03949 137 ALA 166 LYS 169 -0.49287 138 GLY 167 LYS 169 -0.84204 139 PRO 171 ASP 173 -1.29568 140 PRO 171 ASP 174 -0.61081 141 ALA 172 ASP 174 -1.26894 142 ALA 172 LYS 175 -0.39271 143 ASP 173 LYS 175 -0.80206 144 ASP 174 THR 176 -0.91154 145 LYS 175 ALA 177 -0.66140 146 LYS 175 ILE 178 -0.34412 147 THR 176 ILE 178 -0.96436 148 THR 176 GLU 179 -0.47132 149 ALA 177 GLU 179 -1.23672 150 ALA 177 SER 180 -0.64296 151 ILE 178 SER 180 -1.51813 152 ILE 178 ALA 181 -0.64209 153 GLU 179 ALA 181 -0.94461 154 GLU 179 LEU 182 -0.38288 155 SER 180 LEU 182 -1.06979 156 SER 180 THR 183 -0.38877 157 ALA 181 THR 183 -1.20292 158 ALA 181 ALA 184 -0.50590 159 LEU 182 ALA 184 -1.13909 160 LEU 182 LEU 185 -0.49483 161 THR 183 LEU 185 -1.19169 162 THR 183 GLU 186 -0.43078 163 ALA 184 GLU 186 -1.18282 164 ALA 184 THR 187 -0.49057 165 LEU 185 THR 187 -1.16059 166 LEU 185 ALA 188 -0.42065 167 GLU 186 ALA 188 -0.88245 168 GLU 186 LEU 189 -0.34245 169 THR 187 LEU 189 -1.27582 170 ALA 188 LYS 190 -0.95814 171 ASP 193 ALA 195 -1.06153 172 ASP 193 ALA 196 -0.35221 173 LYS 194 ALA 196 -0.86062 174 LYS 194 ILE 197 -0.53109 175 ALA 195 ILE 197 -1.55862 176 ALA 195 GLU 198 -0.84674 177 ALA 196 GLU 198 -1.47259 178 ILE 197 ALA 199 -0.57100 179 GLU 198 LYS 200 -0.77539 180 GLU 198 MET 201 -0.40166 181 ALA 199 MET 201 -1.57394 182 ALA 199 GLN 202 -0.72253 183 LYS 200 GLN 202 -2.77972 184 LYS 200 GLU 203 -0.69712 185 MET 201 GLU 203 -0.98643 186 MET 201 LEU 204 -0.37051 187 GLN 202 LEU 204 -1.05578 188 GLN 202 ALA 205 -0.52294 189 GLU 203 ALA 205 -1.20107 190 GLU 203 GLN 206 -0.43479 191 LEU 204 GLN 206 -1.22900 192 LEU 204 VAL 207 -0.47314 193 ALA 205 VAL 207 -0.74546 194 SER 208 LYS 210 -0.83171 195 SER 208 LEU 211 -0.30117 196 GLN 209 LEU 211 -0.70558 197 GLN 209 MET 212 -0.35435 198 LYS 210 MET 212 -1.45065 199 LYS 210 GLU 213 -0.55548 200 LEU 211 GLU 213 -1.34962 201 LEU 211 ILE 214 -0.67727 202 MET 212 ILE 214 -1.19634 203 MET 212 ALA 215 -0.46921 204 GLU 213 ALA 215 -0.77106 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.65598 2 VAL 7 THR 29 -0.66931 3 PRO 9 LYS 27 -0.38793 4 LEU 10 ALA 26 -0.50057 5 LEU 10 GLY 56 -0.50569 6 SER 11 ILE 25 -0.66405 7 SER 11 GLN 55 -1.69876 8 LEU 12 THR 23 -0.45865 9 LEU 12 LEU 54 -0.48125 10 GLY 13 THR 22 -0.34872 11 GLY 13 VAL 53 -0.50084 12 GLU 15 VAL 20 -0.97691 13 THR 16 GLY 18 -2.40982 14 VAL 20 ARG 60 -0.67981 15 ALA 26 ASN 28 -0.58265 16 PRO 32 ILE 91 -0.43861 17 THR 33 ASP 90 -0.53650 18 LYS 34 PHE 89 -0.36513 19 HIS 35 THR 88 -0.46769 20 SER 36 VAL 87 -0.77652 21 PHE 39 ARG 219 -0.83366 22 ALA 42 ARG 80 -0.48147 23 GLU 43 PRO 79 -1.53046 24 ASP 44 ALA 78 -0.31802 25 SER 47 GLY 74 -0.49055 26 ALA 48 LEU 72 -0.91849 27 VAL 49 ASN 71 -0.49611 28 VAL 49 THR 223 -0.71522 29 SER 50 PHE 70 -0.52291 30 ILE 51 GLN 69 -0.60087 31 HIS 52 GLY 68 -0.82324 32 VAL 53 SER 66 -1.23956 33 LEU 54 LYS 65 -0.64237 34 ARG 60 ALA 62 -1.12157 35 ALA 61 ASP 63 -0.95448 36 PRO 79 GLY 81 -0.58751 37 ILE 85 ALA 101 -0.77419 38 PHE 89 HIS 98 -0.52799 39 ASP 90 LEU 97 -0.66953 40 ILE 91 ILE 96 -0.44036 41 ASP 92 ASP 94 -1.17201 42 ILE 96 ILE 114 -0.31961 43 LEU 97 THR 113 -0.52141 44 HIS 98 ILE 112 -0.53462 45 VAL 99 LYS 111 -0.60367 46 SER 100 GLN 110 -0.59595 47 ALA 101 GLU 109 -0.40550 48 LYS 102 GLY 107 -1.06417 49 ASP 103 ASN 105 -0.60612 50 LYS 115 SER 117 -1.02359 51 LEU 120 GLU 124 -0.50701 52 ASN 121 ASP 123 -1.53076 53 ASN 121 GLU 124 -1.26781 54 GLU 122 GLU 124 -3.28523 55 GLU 122 ILE 125 -0.39651 56 GLU 124 GLN 126 -0.74705 57 GLU 124 LYS 127 -0.46503 58 ILE 125 LYS 127 -2.08381 59 ILE 125 MET 128 -0.48358 60 GLN 126 MET 128 -2.33214 61 GLN 126 VAL 129 -1.36499 62 LYS 127 VAL 129 -1.46521 63 LYS 127 ARG 130 -0.65361 64 MET 128 ARG 130 -0.91869 65 MET 128 ASP 131 -0.49391 66 VAL 129 ASP 131 -1.05270 67 ASP 131 GLU 133 -0.98151 68 ASP 131 ALA 134 -0.40230 69 ALA 132 ALA 134 -0.99262 70 ALA 132 ASN 135 -0.96275 71 GLU 133 ASN 135 -3.69142 72 ASN 135 GLU 137 -0.84046 73 ASN 135 ALA 138 -0.37145 74 ALA 136 ALA 138 -1.21200 75 ALA 136 ASP 139 -0.74010 76 GLU 137 ASP 139 -4.25873 77 GLU 137 ARG 140 -1.24449 78 ALA 138 ARG 140 -1.39366 79 ALA 138 LYS 141 -0.73436 80 ASP 139 LYS 141 -1.27670 81 LYS 141 GLU 143 -1.04967 82 LYS 141 GLU 144 -0.40451 83 PHE 142 GLU 144 -0.95774 84 PHE 142 LEU 145 -0.49377 85 GLU 143 LEU 145 -2.96401 86 GLU 143 VAL 146 -0.68697 87 GLU 144 VAL 146 -0.68066 88 GLU 144 GLN 147 -0.40665 89 LEU 145 GLN 147 -1.33796 90 GLN 147 ARG 149 -0.87604 91 GLN 147 ASN 150 -0.46836 92 THR 148 ASN 150 -1.22568 93 THR 148 GLN 151 -0.44634 94 ARG 149 GLN 151 -4.46112 95 ARG 149 GLY 152 -0.97613 96 ASN 150 GLY 152 -0.97400 97 ASN 150 ASP 153 -0.30458 98 GLN 151 ASP 153 -0.98126 99 GLN 151 HIS 154 -0.45363 100 GLY 152 HIS 154 -2.26961 101 GLY 152 LEU 155 -0.72514 102 ASP 153 LEU 155 -1.25584 103 ASP 153 LEU 156 -0.49326 104 HIS 154 LEU 156 -0.86642 105 HIS 154 HIS 157 -0.43388 106 LEU 155 HIS 157 -0.92083 107 LEU 155 SER 158 -0.54619 108 LEU 156 SER 158 -1.18405 109 LEU 156 THR 159 -0.63141 110 HIS 157 THR 159 -0.96803 111 SER 158 LYS 161 -0.30621 112 THR 159 LYS 161 -0.95808 113 THR 159 GLN 162 -0.30734 114 ARG 160 GLN 162 -0.51268 115 LYS 161 VAL 163 -0.94239 116 VAL 163 GLU 165 -0.70401 117 VAL 163 ALA 166 -0.50197 118 GLU 164 ALA 166 -3.80738 119 ALA 166 ASP 168 -1.03949 120 ALA 166 LYS 169 -0.49287 121 GLY 167 LYS 169 -0.84204 122 PRO 171 ASP 173 -1.29568 123 PRO 171 ASP 174 -0.61081 124 ALA 172 ASP 174 -1.26894 125 ALA 172 LYS 175 -0.39271 126 ASP 173 LYS 175 -0.80206 127 ASP 174 THR 176 -0.91154 128 LYS 175 ALA 177 -0.66140 129 LYS 175 ILE 178 -0.34412 130 THR 176 ILE 178 -0.96436 131 THR 176 GLU 179 -0.47132 132 ALA 177 GLU 179 -1.23672 133 ALA 177 SER 180 -0.64296 134 ILE 178 SER 180 -1.51813 135 ILE 178 ALA 181 -0.64209 136 GLU 179 ALA 181 -0.94461 137 GLU 179 LEU 182 -0.38288 138 SER 180 LEU 182 -1.06979 139 SER 180 THR 183 -0.38877 140 ALA 181 THR 183 -1.20292 141 ALA 181 ALA 184 -0.50590 142 LEU 182 ALA 184 -1.13909 143 LEU 182 LEU 185 -0.49483 144 THR 183 LEU 185 -1.19169 145 THR 183 GLU 186 -0.43078 146 ALA 184 GLU 186 -1.18282 147 ALA 184 THR 187 -0.49057 148 LEU 185 THR 187 -1.16059 149 LEU 185 ALA 188 -0.42065 150 GLU 186 ALA 188 -0.88245 151 GLU 186 LEU 189 -0.34245 152 THR 187 LEU 189 -1.27582 153 ALA 188 LYS 190 -0.95814 154 ASP 193 ALA 195 -1.06153 155 ASP 193 ALA 196 -0.35221 156 LYS 194 ALA 196 -0.86062 157 LYS 194 ILE 197 -0.53109 158 ALA 195 ILE 197 -1.55862 159 ALA 195 GLU 198 -0.84674 160 ALA 196 GLU 198 -1.47259 161 ILE 197 ALA 199 -0.57100 162 GLU 198 LYS 200 -0.77539 163 GLU 198 MET 201 -0.40166 164 ALA 199 MET 201 -1.57394 165 ALA 199 GLN 202 -0.72253 166 LYS 200 GLN 202 -2.77972 167 LYS 200 GLU 203 -0.69712 168 MET 201 GLU 203 -0.98643 169 MET 201 LEU 204 -0.37051 170 GLN 202 LEU 204 -1.05578 171 GLN 202 ALA 205 -0.52294 172 GLU 203 ALA 205 -1.20107 173 GLU 203 GLN 206 -0.43479 174 LEU 204 GLN 206 -1.22900 175 LEU 204 VAL 207 -0.47314 176 ALA 205 VAL 207 -0.74546 177 SER 208 LYS 210 -0.83171 178 SER 208 LEU 211 -0.30117 179 GLN 209 LEU 211 -0.70558 180 GLN 209 MET 212 -0.35435 181 LYS 210 MET 212 -1.45065 182 LYS 210 GLU 213 -0.55548 183 LEU 211 GLU 213 -1.34962 184 LEU 211 ILE 214 -0.67727 185 MET 212 ILE 214 -1.19634 186 MET 212 ALA 215 -0.46921 187 GLU 213 ALA 215 -0.77106 Helix 1 123 131 Helix 2 135 142 Helix 3 149 159 Helix 4 174 190 Helix 5 193 199 Helix 6 200 208 Helix 7 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 41 44 80 77 antiparallel beta 5 47 52 72 67 antiparallel beta 6 88 91 98 95 antiparallel beta 7 95 101 114 108 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 32 37 92 87 beta 42 45 81 78 beta 48 53 73 68 beta 89 92 99 96 beta 96 102 115 109 helix 124 132 helix 136 143 helix 150 160 helix 175 191 helix 194 200 helix 201 209 helix 210 216 roznica 0.542043730271528 1 roznica 0.537582385873044 1 roznica 0.533100703821450 1 roznica 0.528612650709907 1 roznica 0.524130896022629 1 roznica 0.519666800729426 1 roznica 0.515230429501403 1 roznica 0.510830582174748 1 roznica 0.506474842346647 1 roznica 0.502169640081060 1 PP contact map: 1 VAL 2 LEU 4 2 LEU 5 THR 30 3 ASP 6 THR 29 4 ASP 6 THR 30 5 VAL 7 PRO 9 6 VAL 7 LYS 27 7 VAL 7 ASN 28 8 VAL 7 THR 29 9 VAL 7 THR 30 10 THR 8 LEU 10 11 THR 8 LYS 27 12 THR 8 ASN 28 13 PRO 9 LYS 27 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 ILE 14 VAL 53 42 GLU 15 MET 17 43 GLU 15 GLY 18 44 GLU 15 GLY 19 45 GLU 15 VAL 20 46 GLU 15 MET 21 47 GLU 15 LEU 221 48 THR 16 GLY 18 49 THR 16 GLY 19 50 THR 16 LEU 220 51 THR 16 LEU 221 52 MET 17 GLY 19 53 MET 17 LEU 221 54 GLY 19 LYS 59 55 GLY 19 ARG 60 56 GLY 19 ALA 61 57 VAL 20 LYS 59 58 VAL 20 ARG 60 59 VAL 20 ALA 61 60 THR 23 ILE 25 61 ALA 26 ASN 28 62 LYS 27 THR 29 63 THR 30 PRO 32 64 ILE 31 ILE 91 65 ILE 31 ASP 92 66 PRO 32 ASP 90 67 PRO 32 ILE 91 68 PRO 32 ASP 92 69 THR 33 PHE 89 70 THR 33 ASP 90 71 LYS 34 THR 88 72 LYS 34 PHE 89 73 HIS 35 VAL 87 74 HIS 35 THR 88 75 SER 36 GLU 86 76 SER 36 VAL 87 77 GLN 37 GLU 86 78 VAL 38 ASN 218 79 VAL 38 ARG 219 80 PHE 39 PRO 83 81 PHE 39 GLN 84 82 PHE 39 ASN 218 83 PHE 39 ARG 219 84 PHE 39 LEU 220 85 SER 40 ALA 42 86 SER 40 ARG 80 87 SER 40 GLY 81 88 SER 40 MET 82 89 SER 40 PRO 83 90 SER 40 ARG 219 91 SER 40 LEU 220 92 THR 41 GLU 43 93 THR 41 ARG 80 94 THR 41 LEU 220 95 THR 41 LEU 221 96 ALA 42 PRO 79 97 ALA 42 ARG 80 98 GLU 43 ASN 45 99 GLU 43 ALA 78 100 GLU 43 PRO 79 101 GLU 43 ARG 80 102 ASP 44 GLN 46 103 ASP 44 PRO 77 104 ASP 44 ALA 78 105 ASP 44 PRO 79 106 ASN 45 SER 47 107 SER 47 ASP 73 108 SER 47 GLY 74 109 SER 47 ILE 75 110 ALA 48 ASN 71 111 ALA 48 LEU 72 112 ALA 48 ASP 73 113 VAL 49 PHE 70 114 VAL 49 ASN 71 115 VAL 49 LEU 72 116 VAL 49 LEU 222 117 VAL 49 THR 223 118 SER 50 GLN 69 119 SER 50 PHE 70 120 ILE 51 GLY 68 121 ILE 51 GLN 69 122 HIS 52 SER 66 123 HIS 52 LEU 67 124 HIS 52 GLY 68 125 HIS 52 GLN 69 126 VAL 53 LYS 65 127 VAL 53 SER 66 128 VAL 53 LEU 67 129 LEU 54 ASN 64 130 LEU 54 LYS 65 131 LEU 54 SER 66 132 GLN 55 ASN 64 133 ARG 58 ARG 60 134 LYS 59 ALA 61 135 ARG 60 ALA 62 136 ARG 60 ASP 63 137 ALA 61 ASP 63 138 ALA 62 ASN 64 139 LYS 65 LEU 67 140 SER 66 GLY 68 141 LEU 72 GLY 74 142 ILE 75 PRO 77 143 ALA 78 ARG 80 144 PRO 79 GLY 81 145 ARG 80 MET 82 146 GLY 81 PRO 83 147 PRO 83 ILE 85 148 GLN 84 LYS 102 149 ILE 85 ALA 101 150 ILE 85 LYS 102 151 GLU 86 SER 100 152 GLU 86 ALA 101 153 THR 88 ASP 90 154 THR 88 HIS 98 155 THR 88 VAL 99 156 PHE 89 LEU 97 157 PHE 89 HIS 98 158 ASP 90 ILE 96 159 ASP 90 LEU 97 160 ASP 90 HIS 98 161 ILE 91 ALA 93 162 ILE 91 ASP 94 163 ILE 91 GLY 95 164 ILE 91 ILE 96 165 ILE 91 LEU 97 166 ASP 92 ASP 94 167 ASP 92 GLY 95 168 ALA 93 GLY 95 169 GLY 95 LYS 115 170 ILE 96 THR 113 171 ILE 96 ILE 114 172 ILE 96 LYS 115 173 LEU 97 ILE 112 174 LEU 97 THR 113 175 HIS 98 LYS 111 176 HIS 98 ILE 112 177 HIS 98 THR 113 178 VAL 99 GLN 110 179 VAL 99 LYS 111 180 SER 100 GLU 109 181 SER 100 GLN 110 182 ALA 101 LYS 108 183 ALA 101 GLU 109 184 LYS 102 LYS 104 185 LYS 102 ASN 105 186 LYS 102 SER 106 187 LYS 102 GLY 107 188 LYS 102 LYS 108 189 ASP 103 ASN 105 190 ASP 103 SER 106 191 LYS 104 SER 106 192 ASN 105 GLY 107 193 SER 106 LYS 108 194 ILE 114 ALA 116 195 ILE 114 SER 117 196 LYS 115 SER 117 197 ALA 116 SER 118 198 GLY 119 ASN 121 199 LEU 120 GLU 122 200 LEU 120 ASP 123 201 LEU 120 GLU 124 202 ASN 121 ASP 123 203 ASN 121 GLU 124 204 GLU 122 GLU 124 205 GLU 122 ILE 125 206 ASP 123 ILE 125 207 ASP 123 GLN 126 208 GLU 124 GLN 126 209 GLU 124 LYS 127 210 ILE 125 LYS 127 211 ILE 125 MET 128 212 ILE 125 VAL 129 213 GLN 126 MET 128 214 GLN 126 VAL 129 215 GLN 126 ARG 130 216 LYS 127 VAL 129 217 LYS 127 ARG 130 218 LYS 127 ASP 131 219 MET 128 ARG 130 220 MET 128 ASP 131 221 VAL 129 ASP 131 222 VAL 129 ALA 132 223 ARG 130 ALA 132 224 ARG 130 GLU 133 225 ASP 131 GLU 133 226 ASP 131 ALA 134 227 ASP 131 ASN 135 228 ALA 132 ALA 134 229 ALA 132 ASN 135 230 GLU 133 ASN 135 231 GLU 133 ALA 136 232 ALA 134 ALA 136 233 ASN 135 GLU 137 234 ASN 135 ALA 138 235 ALA 136 ALA 138 236 ALA 136 ASP 139 237 ALA 136 ARG 140 238 GLU 137 ASP 139 239 GLU 137 ARG 140 240 GLU 137 LYS 141 241 ALA 138 ARG 140 242 ALA 138 LYS 141 243 ASP 139 LYS 141 244 ASP 139 PHE 142 245 ARG 140 PHE 142 246 ARG 140 GLU 143 247 LYS 141 GLU 143 248 LYS 141 GLU 144 249 PHE 142 GLU 144 250 PHE 142 LEU 145 251 GLU 143 LEU 145 252 GLU 143 VAL 146 253 GLU 143 GLN 147 254 GLU 144 VAL 146 255 GLU 144 GLN 147 256 LEU 145 GLN 147 257 LEU 145 THR 148 258 VAL 146 THR 148 259 VAL 146 ARG 149 260 VAL 146 ASN 150 261 GLN 147 ARG 149 262 GLN 147 ASN 150 263 THR 148 ASN 150 264 THR 148 GLN 151 265 ARG 149 GLN 151 266 ARG 149 GLY 152 267 ARG 149 ASP 153 268 ASN 150 GLY 152 269 ASN 150 ASP 153 270 GLN 151 ASP 153 271 GLN 151 HIS 154 272 GLY 152 HIS 154 273 GLY 152 LEU 155 274 GLY 152 LEU 156 275 ASP 153 LEU 155 276 ASP 153 LEU 156 277 ASP 153 HIS 157 278 HIS 154 LEU 156 279 HIS 154 HIS 157 280 HIS 154 SER 158 281 LEU 155 HIS 157 282 LEU 155 SER 158 283 LEU 155 THR 159 284 LEU 156 SER 158 285 LEU 156 THR 159 286 HIS 157 THR 159 287 HIS 157 ARG 160 288 SER 158 ARG 160 289 SER 158 LYS 161 290 SER 158 GLN 162 291 THR 159 LYS 161 292 THR 159 GLN 162 293 ARG 160 GLN 162 294 ARG 160 VAL 163 295 LYS 161 VAL 163 296 LYS 161 GLU 164 297 GLN 162 GLU 164 298 GLN 162 GLU 165 299 VAL 163 GLU 165 300 VAL 163 ALA 166 301 GLU 164 ALA 166 302 GLU 164 GLY 167 303 GLU 165 GLY 167 304 ALA 166 ASP 168 305 ALA 166 LYS 169 306 GLY 167 LYS 169 307 ASP 168 LEU 170 308 LEU 170 ALA 172 309 LEU 170 ASP 173 310 LEU 170 ASP 174 311 PRO 171 ASP 173 312 PRO 171 ASP 174 313 PRO 171 LYS 175 314 ALA 172 ASP 174 315 ALA 172 LYS 175 316 ASP 173 LYS 175 317 ASP 173 THR 176 318 ASP 174 THR 176 319 ASP 174 ALA 177 320 LYS 175 ALA 177 321 LYS 175 ILE 178 322 LYS 175 GLU 179 323 THR 176 ILE 178 324 THR 176 GLU 179 325 THR 176 SER 180 326 ALA 177 GLU 179 327 ALA 177 SER 180 328 ALA 177 ALA 181 329 ILE 178 SER 180 330 ILE 178 ALA 181 331 ILE 178 LEU 182 332 GLU 179 ALA 181 333 GLU 179 LEU 182 334 SER 180 LEU 182 335 SER 180 THR 183 336 ALA 181 THR 183 337 ALA 181 ALA 184 338 ALA 181 LEU 185 339 LEU 182 ALA 184 340 LEU 182 LEU 185 341 THR 183 LEU 185 342 THR 183 GLU 186 343 ALA 184 GLU 186 344 ALA 184 THR 187 345 LEU 185 THR 187 346 LEU 185 ALA 188 347 GLU 186 ALA 188 348 GLU 186 LEU 189 349 THR 187 LEU 189 350 THR 187 LYS 190 351 ALA 188 LYS 190 352 LEU 189 GLY 191 353 GLY 191 ASP 193 354 GLU 192 LYS 194 355 ASP 193 ALA 195 356 ASP 193 ALA 196 357 LYS 194 ALA 196 358 LYS 194 ILE 197 359 LYS 194 GLU 198 360 ALA 195 ILE 197 361 ALA 195 GLU 198 362 ALA 196 GLU 198 363 ALA 196 ALA 199 364 ILE 197 ALA 199 365 ILE 197 LYS 200 366 GLU 198 LYS 200 367 GLU 198 MET 201 368 ALA 199 MET 201 369 ALA 199 GLN 202 370 ALA 199 GLU 203 371 LYS 200 GLN 202 372 LYS 200 GLU 203 373 LYS 200 LEU 204 374 MET 201 GLU 203 375 MET 201 LEU 204 376 MET 201 ALA 205 377 GLN 202 LEU 204 378 GLN 202 ALA 205 379 GLN 202 GLN 206 380 GLU 203 ALA 205 381 GLU 203 GLN 206 382 LEU 204 GLN 206 383 LEU 204 VAL 207 384 ALA 205 VAL 207 385 ALA 205 SER 208 386 GLN 206 SER 208 387 VAL 207 GLN 209 388 SER 208 LYS 210 389 SER 208 LEU 211 390 GLN 209 LEU 211 391 GLN 209 MET 212 392 LYS 210 MET 212 393 LYS 210 GLU 213 394 LYS 210 ILE 214 395 LEU 211 GLU 213 396 LEU 211 ILE 214 397 LEU 211 ALA 215 398 MET 212 ILE 214 399 MET 212 ALA 215 400 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -224.234358000187 VDW energy between peptide-group centers: -273.404969675282 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.65784 2 VAL 7 ASN 28 -0.59776 3 VAL 7 THR 29 -0.66948 4 THR 8 LYS 27 -0.32524 5 PRO 9 LYS 27 -0.39373 6 LEU 10 ALA 26 -0.49551 7 LEU 10 GLN 55 -0.68667 8 LEU 10 GLY 56 -0.47637 9 SER 11 ILE 25 -0.66487 10 SER 11 GLN 55 -1.61439 11 LEU 12 THR 23 -0.46309 12 LEU 12 LEU 24 -0.40527 13 LEU 12 LEU 54 -0.46856 14 GLY 13 THR 22 -0.32828 15 GLY 13 VAL 53 -0.52138 16 GLU 15 GLY 19 -0.56861 17 GLU 15 VAL 20 -0.92614 18 THR 16 GLY 18 -2.10027 19 GLY 19 ARG 60 -0.57111 20 VAL 20 LYS 59 -0.49842 21 VAL 20 ARG 60 -0.69024 22 ALA 26 ASN 28 -0.58378 23 PRO 32 ILE 91 -0.45171 24 THR 33 ASP 90 -0.53333 25 LYS 34 THR 88 -0.36200 26 LYS 34 PHE 89 -0.37762 27 HIS 35 THR 88 -0.47756 28 SER 36 VAL 87 -0.74921 29 PHE 39 ARG 219 -0.85305 30 THR 41 ARG 80 -0.31964 31 ALA 42 ARG 80 -0.42528 32 GLU 43 ASN 45 -0.52634 33 GLU 43 PRO 79 -1.26949 34 ASP 44 ALA 78 -0.31945 35 SER 47 ASP 73 -0.33843 36 SER 47 GLY 74 -0.46763 37 ALA 48 ASN 71 -0.30979 38 ALA 48 LEU 72 -0.78942 39 VAL 49 ASN 71 -0.46824 40 VAL 49 THR 223 -0.70920 41 SER 50 PHE 70 -0.53326 42 ILE 51 GLN 69 -0.61165 43 HIS 52 GLY 68 -0.80805 44 VAL 53 SER 66 -1.23599 45 LEU 54 ASN 64 -0.41392 46 LEU 54 LYS 65 -0.63793 47 ARG 60 ALA 62 -1.10303 48 ALA 61 ASP 63 -0.94479 49 PRO 79 GLY 81 -0.58535 50 ILE 85 ALA 101 -0.67352 51 ILE 85 LYS 102 -0.33915 52 GLU 86 ALA 101 -0.43888 53 PHE 89 HIS 98 -0.52432 54 ASP 90 LEU 97 -0.67688 55 ILE 91 GLY 95 -0.43346 56 ILE 91 ILE 96 -0.44192 57 ASP 92 ASP 94 -1.13345 58 ILE 96 ILE 114 -0.32842 59 LEU 97 THR 113 -0.51599 60 HIS 98 ILE 112 -0.54021 61 VAL 99 LYS 111 -0.57207 62 SER 100 GLU 109 -0.45404 63 SER 100 GLN 110 -0.58980 64 ALA 101 GLU 109 -0.41176 65 LYS 102 GLY 107 -1.06773 66 LYS 102 LYS 108 -0.33336 67 ASP 103 ASN 105 -0.58264 68 LYS 115 SER 117 -0.99397 69 LEU 120 GLU 124 -0.48866 70 ASN 121 ASP 123 -1.47913 71 ASN 121 GLU 124 -1.09617 72 GLU 122 GLU 124 -2.63462 73 GLU 122 ILE 125 -0.39784 74 ASP 123 ILE 125 -0.51347 75 GLU 124 GLN 126 -0.84588 76 GLU 124 LYS 127 -0.46434 77 ILE 125 LYS 127 -1.88109 78 ILE 125 MET 128 -0.51765 79 GLN 126 MET 128 -2.16322 80 GLN 126 VAL 129 -1.28032 81 LYS 127 VAL 129 -1.60447 82 LYS 127 ARG 130 -0.68597 83 MET 128 ARG 130 -0.94408 84 MET 128 ASP 131 -0.49140 85 VAL 129 ASP 131 -1.01909 86 ASP 131 GLU 133 -1.07878 87 ASP 131 ALA 134 -0.41649 88 ALA 132 ALA 134 -1.01096 89 ALA 132 ASN 135 -0.88004 90 GLU 133 ASN 135 -2.83483 91 ASN 135 GLU 137 -0.93368 92 ASN 135 ALA 138 -0.39762 93 ALA 136 ALA 138 -1.21391 94 ALA 136 ASP 139 -0.74108 95 GLU 137 ASP 139 -3.54333 96 GLU 137 ARG 140 -1.10779 97 ALA 138 ARG 140 -1.38665 98 ALA 138 LYS 141 -0.71000 99 ASP 139 LYS 141 -1.26668 100 LYS 141 GLU 143 -1.12946 101 LYS 141 GLU 144 -0.40781 102 PHE 142 GLU 144 -0.96693 103 PHE 142 LEU 145 -0.50308 104 GLU 143 LEU 145 -2.58064 105 GLU 143 VAL 146 -0.64349 106 GLU 144 VAL 146 -0.72420 107 GLU 144 GLN 147 -0.40253 108 LEU 145 GLN 147 -1.26038 109 GLN 147 ARG 149 -0.93443 110 GLN 147 ASN 150 -0.47392 111 THR 148 ASN 150 -1.24169 112 THR 148 GLN 151 -0.45043 113 ARG 149 GLN 151 -3.38725 114 ARG 149 GLY 152 -0.85575 115 ASN 150 GLY 152 -0.99601 116 ASN 150 ASP 153 -0.31454 117 GLN 151 ASP 153 -1.00900 118 GLN 151 HIS 154 -0.48148 119 GLY 152 HIS 154 -2.24335 120 GLY 152 LEU 155 -0.73877 121 ASP 153 LEU 155 -1.24718 122 ASP 153 LEU 156 -0.49612 123 HIS 154 LEU 156 -0.87698 124 HIS 154 HIS 157 -0.43261 125 LEU 155 HIS 157 -0.89960 126 LEU 155 SER 158 -0.53974 127 LEU 156 SER 158 -1.16455 128 LEU 156 THR 159 -0.60466 129 HIS 157 THR 159 -0.97240 130 SER 158 LYS 161 -0.34029 131 THR 159 LYS 161 -1.02466 132 THR 159 GLN 162 -0.31596 133 ARG 160 GLN 162 -0.56163 134 LYS 161 VAL 163 -0.93790 135 VAL 163 GLU 165 -0.77119 136 VAL 163 ALA 166 -0.50986 137 GLU 164 ALA 166 -3.20165 138 ALA 166 ASP 168 -1.04701 139 ALA 166 LYS 169 -0.48270 140 GLY 167 LYS 169 -0.79866 141 PRO 171 ASP 173 -1.27137 142 PRO 171 ASP 174 -0.61442 143 ALA 172 ASP 174 -1.26686 144 ALA 172 LYS 175 -0.39547 145 ASP 173 LYS 175 -0.79056 146 ASP 174 THR 176 -0.87457 147 LYS 175 ALA 177 -0.67819 148 LYS 175 ILE 178 -0.34633 149 THR 176 ILE 178 -0.91543 150 THR 176 GLU 179 -0.45681 151 ALA 177 GLU 179 -1.21766 152 ALA 177 SER 180 -0.62810 153 ILE 178 SER 180 -1.45039 154 ILE 178 ALA 181 -0.64100 155 GLU 179 ALA 181 -0.96888 156 GLU 179 LEU 182 -0.38579 157 SER 180 LEU 182 -1.05144 158 SER 180 THR 183 -0.38789 159 ALA 181 THR 183 -1.15769 160 ALA 181 ALA 184 -0.50214 161 LEU 182 ALA 184 -1.14921 162 LEU 182 LEU 185 -0.49664 163 THR 183 LEU 185 -1.17703 164 THR 183 GLU 186 -0.42828 165 ALA 184 GLU 186 -1.14600 166 ALA 184 THR 187 -0.48733 167 LEU 185 THR 187 -1.15776 168 LEU 185 ALA 188 -0.42922 169 GLU 186 ALA 188 -0.90222 170 GLU 186 LEU 189 -0.34584 171 THR 187 LEU 189 -1.25260 172 ALA 188 LYS 190 -0.93060 173 ASP 193 ALA 195 -1.05922 174 ASP 193 ALA 196 -0.36199 175 LYS 194 ALA 196 -0.90900 176 LYS 194 ILE 197 -0.54414 177 ALA 195 ILE 197 -1.48627 178 ALA 195 GLU 198 -0.80472 179 ALA 196 GLU 198 -1.45256 180 ALA 196 ALA 199 -0.30179 181 ILE 197 ALA 199 -0.57549 182 GLU 198 LYS 200 -0.85811 183 GLU 198 MET 201 -0.41611 184 ALA 199 MET 201 -1.46268 185 ALA 199 GLN 202 -0.71123 186 LYS 200 GLN 202 -2.52926 187 LYS 200 GLU 203 -0.66211 188 MET 201 GLU 203 -0.96376 189 MET 201 LEU 204 -0.37574 190 GLN 202 LEU 204 -1.05982 191 GLN 202 ALA 205 -0.53536 192 GLU 203 ALA 205 -1.21038 193 GLU 203 GLN 206 -0.42765 194 LEU 204 GLN 206 -1.17775 195 LEU 204 VAL 207 -0.47404 196 ALA 205 VAL 207 -0.74409 197 SER 208 LYS 210 -0.82232 198 SER 208 LEU 211 -0.30408 199 GLN 209 LEU 211 -0.71137 200 GLN 209 MET 212 -0.35707 201 LYS 210 MET 212 -1.45183 202 LYS 210 GLU 213 -0.54914 203 LEU 211 GLU 213 -1.32016 204 LEU 211 ILE 214 -0.66622 205 MET 212 ILE 214 -1.19487 206 MET 212 ALA 215 -0.47719 207 GLU 213 ALA 215 -0.79667 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.65784 2 VAL 7 THR 29 -0.66948 3 PRO 9 LYS 27 -0.39373 4 LEU 10 ALA 26 -0.49551 5 LEU 10 GLY 56 -0.47637 6 SER 11 ILE 25 -0.66487 7 SER 11 GLN 55 -1.61439 8 LEU 12 THR 23 -0.46309 9 LEU 12 LEU 54 -0.46856 10 GLY 13 THR 22 -0.32828 11 GLY 13 VAL 53 -0.52138 12 GLU 15 VAL 20 -0.92614 13 THR 16 GLY 18 -2.10027 14 VAL 20 ARG 60 -0.69024 15 ALA 26 ASN 28 -0.58378 16 PRO 32 ILE 91 -0.45171 17 THR 33 ASP 90 -0.53333 18 LYS 34 PHE 89 -0.37762 19 HIS 35 THR 88 -0.47756 20 SER 36 VAL 87 -0.74921 21 PHE 39 ARG 219 -0.85305 22 ALA 42 ARG 80 -0.42528 23 GLU 43 ASN 45 -0.52634 24 GLU 43 PRO 79 -1.26949 25 ASP 44 ALA 78 -0.31945 26 SER 47 GLY 74 -0.46763 27 ALA 48 LEU 72 -0.78942 28 VAL 49 ASN 71 -0.46824 29 VAL 49 THR 223 -0.70920 30 SER 50 PHE 70 -0.53326 31 ILE 51 GLN 69 -0.61165 32 HIS 52 GLY 68 -0.80805 33 VAL 53 SER 66 -1.23599 34 LEU 54 LYS 65 -0.63793 35 ARG 60 ALA 62 -1.10303 36 ALA 61 ASP 63 -0.94479 37 PRO 79 GLY 81 -0.58535 38 ILE 85 ALA 101 -0.67352 39 PHE 89 HIS 98 -0.52432 40 ASP 90 LEU 97 -0.67688 41 ILE 91 ILE 96 -0.44192 42 ASP 92 ASP 94 -1.13345 43 ILE 96 ILE 114 -0.32842 44 LEU 97 THR 113 -0.51599 45 HIS 98 ILE 112 -0.54021 46 VAL 99 LYS 111 -0.57207 47 SER 100 GLN 110 -0.58980 48 ALA 101 GLU 109 -0.41176 49 LYS 102 GLY 107 -1.06773 50 ASP 103 ASN 105 -0.58264 51 LYS 115 SER 117 -0.99397 52 LEU 120 GLU 124 -0.48866 53 ASN 121 ASP 123 -1.47913 54 ASN 121 GLU 124 -1.09617 55 GLU 122 GLU 124 -2.63462 56 GLU 122 ILE 125 -0.39784 57 ASP 123 ILE 125 -0.51347 58 GLU 124 GLN 126 -0.84588 59 GLU 124 LYS 127 -0.46434 60 ILE 125 LYS 127 -1.88109 61 ILE 125 MET 128 -0.51765 62 GLN 126 MET 128 -2.16322 63 GLN 126 VAL 129 -1.28032 64 LYS 127 VAL 129 -1.60447 65 LYS 127 ARG 130 -0.68597 66 MET 128 ARG 130 -0.94408 67 MET 128 ASP 131 -0.49140 68 VAL 129 ASP 131 -1.01909 69 ASP 131 GLU 133 -1.07878 70 ASP 131 ALA 134 -0.41649 71 ALA 132 ALA 134 -1.01096 72 ALA 132 ASN 135 -0.88004 73 GLU 133 ASN 135 -2.83483 74 ASN 135 GLU 137 -0.93368 75 ASN 135 ALA 138 -0.39762 76 ALA 136 ALA 138 -1.21391 77 ALA 136 ASP 139 -0.74108 78 GLU 137 ASP 139 -3.54333 79 GLU 137 ARG 140 -1.10779 80 ALA 138 ARG 140 -1.38665 81 ALA 138 LYS 141 -0.71000 82 ASP 139 LYS 141 -1.26668 83 LYS 141 GLU 143 -1.12946 84 LYS 141 GLU 144 -0.40781 85 PHE 142 GLU 144 -0.96693 86 PHE 142 LEU 145 -0.50308 87 GLU 143 LEU 145 -2.58064 88 GLU 143 VAL 146 -0.64349 89 GLU 144 VAL 146 -0.72420 90 GLU 144 GLN 147 -0.40253 91 LEU 145 GLN 147 -1.26038 92 GLN 147 ARG 149 -0.93443 93 GLN 147 ASN 150 -0.47392 94 THR 148 ASN 150 -1.24169 95 THR 148 GLN 151 -0.45043 96 ARG 149 GLN 151 -3.38725 97 ARG 149 GLY 152 -0.85575 98 ASN 150 GLY 152 -0.99601 99 ASN 150 ASP 153 -0.31454 100 GLN 151 ASP 153 -1.00900 101 GLN 151 HIS 154 -0.48148 102 GLY 152 HIS 154 -2.24335 103 GLY 152 LEU 155 -0.73877 104 ASP 153 LEU 155 -1.24718 105 ASP 153 LEU 156 -0.49612 106 HIS 154 LEU 156 -0.87698 107 HIS 154 HIS 157 -0.43261 108 LEU 155 HIS 157 -0.89960 109 LEU 155 SER 158 -0.53974 110 LEU 156 SER 158 -1.16455 111 LEU 156 THR 159 -0.60466 112 HIS 157 THR 159 -0.97240 113 SER 158 LYS 161 -0.34029 114 THR 159 LYS 161 -1.02466 115 THR 159 GLN 162 -0.31596 116 ARG 160 GLN 162 -0.56163 117 LYS 161 VAL 163 -0.93790 118 VAL 163 GLU 165 -0.77119 119 VAL 163 ALA 166 -0.50986 120 GLU 164 ALA 166 -3.20165 121 ALA 166 ASP 168 -1.04701 122 ALA 166 LYS 169 -0.48270 123 GLY 167 LYS 169 -0.79866 124 PRO 171 ASP 173 -1.27137 125 PRO 171 ASP 174 -0.61442 126 ALA 172 ASP 174 -1.26686 127 ALA 172 LYS 175 -0.39547 128 ASP 173 LYS 175 -0.79056 129 ASP 174 THR 176 -0.87457 130 LYS 175 ALA 177 -0.67819 131 LYS 175 ILE 178 -0.34633 132 THR 176 ILE 178 -0.91543 133 THR 176 GLU 179 -0.45681 134 ALA 177 GLU 179 -1.21766 135 ALA 177 SER 180 -0.62810 136 ILE 178 SER 180 -1.45039 137 ILE 178 ALA 181 -0.64100 138 GLU 179 ALA 181 -0.96888 139 GLU 179 LEU 182 -0.38579 140 SER 180 LEU 182 -1.05144 141 SER 180 THR 183 -0.38789 142 ALA 181 THR 183 -1.15769 143 ALA 181 ALA 184 -0.50214 144 LEU 182 ALA 184 -1.14921 145 LEU 182 LEU 185 -0.49664 146 THR 183 LEU 185 -1.17703 147 THR 183 GLU 186 -0.42828 148 ALA 184 GLU 186 -1.14600 149 ALA 184 THR 187 -0.48733 150 LEU 185 THR 187 -1.15776 151 LEU 185 ALA 188 -0.42922 152 GLU 186 ALA 188 -0.90222 153 GLU 186 LEU 189 -0.34584 154 THR 187 LEU 189 -1.25260 155 ALA 188 LYS 190 -0.93060 156 ASP 193 ALA 195 -1.05922 157 ASP 193 ALA 196 -0.36199 158 LYS 194 ALA 196 -0.90900 159 LYS 194 ILE 197 -0.54414 160 ALA 195 ILE 197 -1.48627 161 ALA 195 GLU 198 -0.80472 162 ALA 196 GLU 198 -1.45256 163 ALA 196 ALA 199 -0.30179 164 ILE 197 ALA 199 -0.57549 165 GLU 198 LYS 200 -0.85811 166 GLU 198 MET 201 -0.41611 167 ALA 199 MET 201 -1.46268 168 ALA 199 GLN 202 -0.71123 169 LYS 200 GLN 202 -2.52926 170 LYS 200 GLU 203 -0.66211 171 MET 201 GLU 203 -0.96376 172 MET 201 LEU 204 -0.37574 173 GLN 202 LEU 204 -1.05982 174 GLN 202 ALA 205 -0.53536 175 GLU 203 ALA 205 -1.21038 176 GLU 203 GLN 206 -0.42765 177 LEU 204 GLN 206 -1.17775 178 LEU 204 VAL 207 -0.47404 179 ALA 205 VAL 207 -0.74409 180 SER 208 LYS 210 -0.82232 181 SER 208 LEU 211 -0.30408 182 GLN 209 LEU 211 -0.71137 183 GLN 209 MET 212 -0.35707 184 LYS 210 MET 212 -1.45183 185 LYS 210 GLU 213 -0.54914 186 LEU 211 GLU 213 -1.32016 187 LEU 211 ILE 214 -0.66622 188 MET 212 ILE 214 -1.19487 189 MET 212 ALA 215 -0.47719 190 GLU 213 ALA 215 -0.79667 Helix 1 123 131 Helix 2 135 142 Helix 3 149 159 Helix 4 174 190 Helix 5 193 200 Helix 6 201 208 Helix 7 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 41 44 80 77 antiparallel beta 5 47 52 72 67 antiparallel beta 6 88 91 98 95 antiparallel beta 7 95 101 114 108 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 32 37 92 87 beta 42 45 81 78 beta 48 53 73 68 beta 89 92 99 96 beta 96 102 115 109 helix 124 132 helix 136 143 helix 150 160 helix 175 191 helix 194 201 helix 202 209 helix 210 216 roznica 0.497924854478649 1 roznica 0.493740243982560 1 roznica 0.489619164766530 1 roznica 0.485564106119014 1 roznica 0.481576818390150 1 roznica 0.477658439279246 1 roznica 0.473809591771657 1 roznica 0.470030467503123 1 roznica 0.466320910192803 1 roznica 0.462680500300462 1 PP contact map: 1 VAL 2 LEU 4 2 LEU 5 THR 30 3 ASP 6 THR 29 4 ASP 6 THR 30 5 VAL 7 PRO 9 6 VAL 7 LYS 27 7 VAL 7 ASN 28 8 VAL 7 THR 29 9 VAL 7 THR 30 10 THR 8 LEU 10 11 THR 8 LYS 27 12 THR 8 ASN 28 13 PRO 9 LYS 27 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 ILE 14 VAL 53 42 GLU 15 MET 17 43 GLU 15 GLY 18 44 GLU 15 GLY 19 45 GLU 15 VAL 20 46 GLU 15 MET 21 47 GLU 15 LEU 221 48 THR 16 GLY 18 49 THR 16 GLY 19 50 THR 16 LEU 220 51 THR 16 LEU 221 52 MET 17 GLY 19 53 MET 17 LEU 221 54 GLY 19 LYS 59 55 GLY 19 ARG 60 56 GLY 19 ALA 61 57 VAL 20 LYS 59 58 VAL 20 ARG 60 59 VAL 20 ALA 61 60 THR 23 ILE 25 61 ALA 26 ASN 28 62 LYS 27 THR 29 63 THR 30 PRO 32 64 ILE 31 ILE 91 65 ILE 31 ASP 92 66 PRO 32 ASP 90 67 PRO 32 ILE 91 68 PRO 32 ASP 92 69 THR 33 PHE 89 70 THR 33 ASP 90 71 LYS 34 THR 88 72 LYS 34 PHE 89 73 HIS 35 VAL 87 74 HIS 35 THR 88 75 SER 36 GLU 86 76 SER 36 VAL 87 77 GLN 37 GLU 86 78 VAL 38 ASN 218 79 VAL 38 ARG 219 80 PHE 39 PRO 83 81 PHE 39 GLN 84 82 PHE 39 ASN 218 83 PHE 39 ARG 219 84 PHE 39 LEU 220 85 SER 40 ALA 42 86 SER 40 ARG 80 87 SER 40 GLY 81 88 SER 40 MET 82 89 SER 40 PRO 83 90 SER 40 ARG 219 91 SER 40 LEU 220 92 THR 41 GLU 43 93 THR 41 ARG 80 94 THR 41 LEU 220 95 THR 41 LEU 221 96 ALA 42 PRO 79 97 ALA 42 ARG 80 98 GLU 43 ASN 45 99 GLU 43 ALA 78 100 GLU 43 PRO 79 101 GLU 43 ARG 80 102 ASP 44 GLN 46 103 ASP 44 PRO 77 104 ASP 44 ALA 78 105 ASP 44 PRO 79 106 ASN 45 SER 47 107 SER 47 ASP 73 108 SER 47 GLY 74 109 SER 47 ILE 75 110 ALA 48 ASN 71 111 ALA 48 LEU 72 112 ALA 48 ASP 73 113 VAL 49 PHE 70 114 VAL 49 ASN 71 115 VAL 49 LEU 72 116 VAL 49 LEU 222 117 VAL 49 THR 223 118 SER 50 GLN 69 119 SER 50 PHE 70 120 SER 50 ASN 71 121 ILE 51 GLY 68 122 ILE 51 GLN 69 123 HIS 52 SER 66 124 HIS 52 LEU 67 125 HIS 52 GLY 68 126 HIS 52 GLN 69 127 VAL 53 LYS 65 128 VAL 53 SER 66 129 VAL 53 LEU 67 130 LEU 54 ASN 64 131 LEU 54 LYS 65 132 LEU 54 SER 66 133 GLN 55 ASN 64 134 ARG 58 ARG 60 135 LYS 59 ALA 61 136 ARG 60 ALA 62 137 ARG 60 ASP 63 138 ALA 61 ASP 63 139 ALA 62 ASN 64 140 LYS 65 LEU 67 141 SER 66 GLY 68 142 LEU 72 GLY 74 143 ILE 75 PRO 77 144 ALA 78 ARG 80 145 PRO 79 GLY 81 146 ARG 80 MET 82 147 GLY 81 PRO 83 148 PRO 83 ILE 85 149 GLN 84 GLU 86 150 GLN 84 LYS 102 151 ILE 85 ALA 101 152 ILE 85 LYS 102 153 GLU 86 SER 100 154 GLU 86 ALA 101 155 VAL 87 SER 100 156 THR 88 ASP 90 157 THR 88 HIS 98 158 THR 88 VAL 99 159 PHE 89 LEU 97 160 PHE 89 HIS 98 161 ASP 90 ILE 96 162 ASP 90 LEU 97 163 ASP 90 HIS 98 164 ILE 91 ALA 93 165 ILE 91 ASP 94 166 ILE 91 GLY 95 167 ILE 91 ILE 96 168 ILE 91 LEU 97 169 ASP 92 ASP 94 170 ASP 92 GLY 95 171 ALA 93 GLY 95 172 GLY 95 LYS 115 173 ILE 96 THR 113 174 ILE 96 ILE 114 175 ILE 96 LYS 115 176 LEU 97 ILE 112 177 LEU 97 THR 113 178 HIS 98 LYS 111 179 HIS 98 ILE 112 180 HIS 98 THR 113 181 VAL 99 GLN 110 182 VAL 99 LYS 111 183 SER 100 GLU 109 184 SER 100 GLN 110 185 ALA 101 LYS 108 186 ALA 101 GLU 109 187 LYS 102 LYS 104 188 LYS 102 ASN 105 189 LYS 102 SER 106 190 LYS 102 GLY 107 191 LYS 102 LYS 108 192 ASP 103 ASN 105 193 ASP 103 SER 106 194 LYS 104 SER 106 195 ASN 105 GLY 107 196 SER 106 LYS 108 197 ILE 114 ALA 116 198 ILE 114 SER 117 199 LYS 115 SER 117 200 ALA 116 SER 118 201 LEU 120 GLU 122 202 LEU 120 ASP 123 203 LEU 120 GLU 124 204 ASN 121 ASP 123 205 ASN 121 GLU 124 206 GLU 122 GLU 124 207 GLU 122 ILE 125 208 ASP 123 ILE 125 209 ASP 123 GLN 126 210 GLU 124 GLN 126 211 GLU 124 LYS 127 212 ILE 125 LYS 127 213 ILE 125 MET 128 214 ILE 125 VAL 129 215 GLN 126 MET 128 216 GLN 126 VAL 129 217 GLN 126 ARG 130 218 LYS 127 VAL 129 219 LYS 127 ARG 130 220 LYS 127 ASP 131 221 MET 128 ARG 130 222 MET 128 ASP 131 223 VAL 129 ASP 131 224 VAL 129 ALA 132 225 ARG 130 ALA 132 226 ARG 130 GLU 133 227 ASP 131 GLU 133 228 ASP 131 ALA 134 229 ASP 131 ASN 135 230 ALA 132 ALA 134 231 ALA 132 ASN 135 232 GLU 133 ASN 135 233 ALA 134 ALA 136 234 ASN 135 GLU 137 235 ASN 135 ALA 138 236 ALA 136 ALA 138 237 ALA 136 ASP 139 238 ALA 136 ARG 140 239 GLU 137 ASP 139 240 GLU 137 ARG 140 241 GLU 137 LYS 141 242 ALA 138 ARG 140 243 ALA 138 LYS 141 244 ASP 139 LYS 141 245 ASP 139 PHE 142 246 ARG 140 PHE 142 247 ARG 140 GLU 143 248 LYS 141 GLU 143 249 LYS 141 GLU 144 250 PHE 142 GLU 144 251 PHE 142 LEU 145 252 GLU 143 LEU 145 253 GLU 143 VAL 146 254 GLU 143 GLN 147 255 GLU 144 VAL 146 256 GLU 144 GLN 147 257 LEU 145 GLN 147 258 LEU 145 THR 148 259 VAL 146 THR 148 260 VAL 146 ARG 149 261 VAL 146 ASN 150 262 GLN 147 ARG 149 263 GLN 147 ASN 150 264 THR 148 ASN 150 265 THR 148 GLN 151 266 ARG 149 GLN 151 267 ARG 149 GLY 152 268 ARG 149 ASP 153 269 ASN 150 GLY 152 270 ASN 150 ASP 153 271 GLN 151 ASP 153 272 GLN 151 HIS 154 273 GLY 152 HIS 154 274 GLY 152 LEU 155 275 GLY 152 LEU 156 276 ASP 153 LEU 155 277 ASP 153 LEU 156 278 ASP 153 HIS 157 279 HIS 154 LEU 156 280 HIS 154 HIS 157 281 HIS 154 SER 158 282 LEU 155 HIS 157 283 LEU 155 SER 158 284 LEU 155 THR 159 285 LEU 156 SER 158 286 LEU 156 THR 159 287 HIS 157 THR 159 288 HIS 157 ARG 160 289 SER 158 ARG 160 290 SER 158 LYS 161 291 SER 158 GLN 162 292 THR 159 LYS 161 293 THR 159 GLN 162 294 ARG 160 GLN 162 295 ARG 160 VAL 163 296 LYS 161 VAL 163 297 LYS 161 GLU 164 298 GLN 162 GLU 164 299 GLN 162 GLU 165 300 VAL 163 GLU 165 301 VAL 163 ALA 166 302 GLU 164 ALA 166 303 GLU 164 GLY 167 304 GLU 165 GLY 167 305 ALA 166 ASP 168 306 ALA 166 LYS 169 307 GLY 167 LYS 169 308 ASP 168 LEU 170 309 LEU 170 ALA 172 310 LEU 170 ASP 173 311 LEU 170 ASP 174 312 PRO 171 ASP 173 313 PRO 171 ASP 174 314 PRO 171 LYS 175 315 ALA 172 ASP 174 316 ALA 172 LYS 175 317 ASP 173 LYS 175 318 ASP 173 THR 176 319 ASP 174 THR 176 320 ASP 174 ALA 177 321 LYS 175 ALA 177 322 LYS 175 ILE 178 323 LYS 175 GLU 179 324 THR 176 ILE 178 325 THR 176 GLU 179 326 ALA 177 GLU 179 327 ALA 177 SER 180 328 ALA 177 ALA 181 329 ILE 178 SER 180 330 ILE 178 ALA 181 331 ILE 178 LEU 182 332 GLU 179 ALA 181 333 GLU 179 LEU 182 334 SER 180 LEU 182 335 SER 180 THR 183 336 ALA 181 THR 183 337 ALA 181 ALA 184 338 ALA 181 LEU 185 339 LEU 182 ALA 184 340 LEU 182 LEU 185 341 THR 183 LEU 185 342 THR 183 GLU 186 343 ALA 184 GLU 186 344 ALA 184 THR 187 345 LEU 185 THR 187 346 LEU 185 ALA 188 347 GLU 186 ALA 188 348 GLU 186 LEU 189 349 THR 187 LEU 189 350 THR 187 LYS 190 351 ALA 188 LYS 190 352 LEU 189 GLY 191 353 GLY 191 ASP 193 354 GLU 192 LYS 194 355 ASP 193 ALA 195 356 ASP 193 ALA 196 357 LYS 194 ALA 196 358 LYS 194 ILE 197 359 LYS 194 GLU 198 360 ALA 195 ILE 197 361 ALA 195 GLU 198 362 ALA 196 GLU 198 363 ALA 196 ALA 199 364 ILE 197 ALA 199 365 ILE 197 LYS 200 366 GLU 198 LYS 200 367 GLU 198 MET 201 368 ALA 199 MET 201 369 ALA 199 GLN 202 370 LYS 200 GLN 202 371 LYS 200 GLU 203 372 LYS 200 LEU 204 373 MET 201 GLU 203 374 MET 201 LEU 204 375 MET 201 ALA 205 376 GLN 202 LEU 204 377 GLN 202 ALA 205 378 GLU 203 ALA 205 379 GLU 203 GLN 206 380 LEU 204 GLN 206 381 LEU 204 VAL 207 382 ALA 205 VAL 207 383 ALA 205 SER 208 384 GLN 206 SER 208 385 VAL 207 GLN 209 386 SER 208 LYS 210 387 SER 208 LEU 211 388 GLN 209 LEU 211 389 GLN 209 MET 212 390 LYS 210 MET 212 391 LYS 210 GLU 213 392 LYS 210 ILE 214 393 LEU 211 GLU 213 394 LEU 211 ILE 214 395 LEU 211 ALA 215 396 MET 212 ILE 214 397 MET 212 ALA 215 398 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -219.018375145835 VDW energy between peptide-group centers: -335.300437980076 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.65503 2 VAL 7 ASN 28 -0.60716 3 VAL 7 THR 29 -0.66734 4 THR 8 LYS 27 -0.33233 5 PRO 9 LYS 27 -0.40113 6 LEU 10 ALA 26 -0.48921 7 LEU 10 GLN 55 -0.66982 8 LEU 10 GLY 56 -0.44619 9 SER 11 ILE 25 -0.66889 10 SER 11 GLN 55 -1.50236 11 LEU 12 THR 23 -0.46789 12 LEU 12 LEU 24 -0.42144 13 LEU 12 LEU 54 -0.46365 14 GLY 13 THR 22 -0.30325 15 GLY 13 VAL 53 -0.53909 16 GLU 15 GLY 19 -0.66285 17 GLU 15 VAL 20 -0.85640 18 THR 16 GLY 18 -1.82449 19 GLY 19 ARG 60 -0.58870 20 VAL 20 LYS 59 -0.49057 21 VAL 20 ARG 60 -0.69685 22 ALA 26 ASN 28 -0.57939 23 PRO 32 ILE 91 -0.46492 24 THR 33 ASP 90 -0.52841 25 LYS 34 THR 88 -0.35260 26 LYS 34 PHE 89 -0.39132 27 HIS 35 THR 88 -0.48834 28 SER 36 VAL 87 -0.70920 29 PHE 39 ARG 219 -0.87101 30 THR 41 ARG 80 -0.32397 31 ALA 42 ARG 80 -0.36685 32 GLU 43 ASN 45 -0.56329 33 GLU 43 PRO 79 -1.01402 34 ASP 44 ALA 78 -0.32097 35 SER 47 ASP 73 -0.33942 36 SER 47 GLY 74 -0.44501 37 ALA 48 ASN 71 -0.30573 38 ALA 48 LEU 72 -0.67668 39 VAL 49 ASN 71 -0.44246 40 VAL 49 THR 223 -0.70226 41 SER 50 PHE 70 -0.55801 42 ILE 51 GLN 69 -0.62664 43 HIS 52 GLY 68 -0.79013 44 VAL 53 SER 66 -1.22579 45 LEU 54 ASN 64 -0.41637 46 LEU 54 LYS 65 -0.63129 47 ARG 60 ALA 62 -1.08619 48 ALA 61 ASP 63 -0.93325 49 PRO 79 GLY 81 -0.58156 50 ILE 85 ALA 101 -0.60057 51 ILE 85 LYS 102 -0.31953 52 GLU 86 ALA 101 -0.42329 53 PHE 89 HIS 98 -0.51618 54 ASP 90 LEU 97 -0.68634 55 ILE 91 GLY 95 -0.42803 56 ILE 91 ILE 96 -0.44122 57 ASP 92 ASP 94 -1.08841 58 ILE 96 ILE 114 -0.33666 59 LEU 97 THR 113 -0.51281 60 HIS 98 ILE 112 -0.54428 61 VAL 99 LYS 111 -0.53997 62 SER 100 GLU 109 -0.44270 63 SER 100 GLN 110 -0.57753 64 ALA 101 GLU 109 -0.40540 65 LYS 102 GLY 107 -1.06959 66 LYS 102 LYS 108 -0.31237 67 ASP 103 ASN 105 -0.55586 68 LYS 115 SER 117 -0.96648 69 LEU 120 GLU 124 -0.46703 70 ASN 121 ASP 123 -1.41332 71 ASN 121 GLU 124 -0.91893 72 GLU 122 GLU 124 -2.06949 73 GLU 122 ILE 125 -0.40062 74 ASP 123 ILE 125 -0.58868 75 GLU 124 GLN 126 -0.96722 76 GLU 124 LYS 127 -0.46322 77 ILE 125 LYS 127 -1.66333 78 ILE 125 MET 128 -0.52946 79 GLN 126 MET 128 -1.95128 80 GLN 126 VAL 129 -1.17005 81 LYS 127 VAL 129 -1.75609 82 LYS 127 ARG 130 -0.71807 83 MET 128 ARG 130 -0.97079 84 MET 128 ASP 131 -0.48920 85 VAL 129 ASP 131 -0.97927 86 ASP 131 GLU 133 -1.18191 87 ASP 131 ALA 134 -0.43047 88 ALA 132 ALA 134 -1.02366 89 ALA 132 ASN 135 -0.78825 90 GLU 133 ASN 135 -2.15995 91 ASN 135 GLU 137 -1.02750 92 ASN 135 ALA 138 -0.42561 93 ALA 136 ALA 138 -1.20585 94 ALA 136 ASP 139 -0.71972 95 GLU 137 ASP 139 -2.89711 96 GLU 137 ARG 140 -0.97296 97 ALA 138 ARG 140 -1.37599 98 ALA 138 LYS 141 -0.68426 99 ASP 139 LYS 141 -1.25379 100 LYS 141 GLU 143 -1.20893 101 LYS 141 GLU 144 -0.40855 102 PHE 142 GLU 144 -0.96426 103 PHE 142 LEU 145 -0.49504 104 GLU 143 LEU 145 -2.18798 105 GLU 143 VAL 146 -0.59369 106 GLU 144 VAL 146 -0.77801 107 GLU 144 GLN 147 -0.39987 108 LEU 145 GLN 147 -1.18253 109 GLN 147 ARG 149 -0.98770 110 GLN 147 ASN 150 -0.47692 111 THR 148 ASN 150 -1.24505 112 THR 148 GLN 151 -0.43980 113 ARG 149 GLN 151 -2.52563 114 ARG 149 GLY 152 -0.73899 115 ASN 150 GLY 152 -1.01667 116 ASN 150 ASP 153 -0.32602 117 GLN 151 ASP 153 -1.04434 118 GLN 151 HIS 154 -0.51374 119 GLY 152 HIS 154 -2.20801 120 GLY 152 LEU 155 -0.75221 121 ASP 153 LEU 155 -1.23580 122 ASP 153 LEU 156 -0.49862 123 HIS 154 LEU 156 -0.88920 124 HIS 154 HIS 157 -0.43235 125 LEU 155 HIS 157 -0.87962 126 LEU 155 SER 158 -0.53186 127 LEU 156 SER 158 -1.13532 128 LEU 156 THR 159 -0.57675 129 HIS 157 THR 159 -0.98068 130 SER 158 ARG 160 -0.56376 131 SER 158 LYS 161 -0.37801 132 THR 159 LYS 161 -1.09578 133 THR 159 GLN 162 -0.32118 134 ARG 160 GLN 162 -0.61056 135 LYS 161 VAL 163 -0.92913 136 VAL 163 GLU 165 -0.85452 137 VAL 163 ALA 166 -0.51368 138 GLU 164 ALA 166 -2.58900 139 ALA 166 ASP 168 -1.05531 140 ALA 166 LYS 169 -0.47319 141 GLY 167 LYS 169 -0.75543 142 PRO 171 ASP 173 -1.24694 143 PRO 171 ASP 174 -0.61788 144 ALA 172 ASP 174 -1.26586 145 ALA 172 LYS 175 -0.40047 146 ASP 173 LYS 175 -0.78357 147 ASP 174 THR 176 -0.83040 148 LYS 175 ALA 177 -0.69780 149 LYS 175 ILE 178 -0.34901 150 THR 176 ILE 178 -0.87209 151 THR 176 GLU 179 -0.44210 152 ALA 177 GLU 179 -1.19539 153 ALA 177 SER 180 -0.61317 154 ILE 178 SER 180 -1.38553 155 ILE 178 ALA 181 -0.63905 156 GLU 179 ALA 181 -0.99672 157 GLU 179 LEU 182 -0.39036 158 SER 180 LEU 182 -1.03067 159 SER 180 THR 183 -0.38732 160 ALA 181 THR 183 -1.11579 161 ALA 181 ALA 184 -0.49897 162 LEU 182 ALA 184 -1.16004 163 LEU 182 LEU 185 -0.49930 164 THR 183 LEU 185 -1.16180 165 THR 183 GLU 186 -0.42469 166 ALA 184 GLU 186 -1.11056 167 ALA 184 THR 187 -0.48373 168 LEU 185 THR 187 -1.15333 169 LEU 185 ALA 188 -0.43927 170 GLU 186 ALA 188 -0.92947 171 GLU 186 LEU 189 -0.34901 172 THR 187 LEU 189 -1.22493 173 ALA 188 LYS 190 -0.90111 174 ASP 193 ALA 195 -1.05761 175 ASP 193 ALA 196 -0.37171 176 LYS 194 ALA 196 -0.95828 177 LYS 194 ILE 197 -0.55436 178 ALA 195 ILE 197 -1.41651 179 ALA 195 GLU 198 -0.76293 180 ALA 196 GLU 198 -1.43165 181 ALA 196 ALA 199 -0.30718 182 ILE 197 ALA 199 -0.58328 183 ILE 197 LYS 200 -0.30840 184 GLU 198 LYS 200 -0.95861 185 GLU 198 MET 201 -0.43323 186 ALA 199 MET 201 -1.35024 187 ALA 199 GLN 202 -0.69271 188 LYS 200 GLN 202 -2.30191 189 LYS 200 GLU 203 -0.62612 190 MET 201 GLU 203 -0.93883 191 MET 201 LEU 204 -0.38174 192 GLN 202 LEU 204 -1.07045 193 GLN 202 ALA 205 -0.54815 194 GLU 203 ALA 205 -1.21250 195 GLU 203 GLN 206 -0.41959 196 LEU 204 GLN 206 -1.12327 197 LEU 204 VAL 207 -0.47208 198 ALA 205 VAL 207 -0.74265 199 SER 208 LYS 210 -0.81600 200 SER 208 LEU 211 -0.30937 201 GLN 209 LEU 211 -0.72127 202 GLN 209 MET 212 -0.36046 203 LYS 210 MET 212 -1.44220 204 LYS 210 GLU 213 -0.54084 205 LEU 211 GLU 213 -1.29031 206 LEU 211 ILE 214 -0.65301 207 MET 212 ILE 214 -1.18812 208 MET 212 ALA 215 -0.48587 209 GLU 213 ALA 215 -0.82894 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.65503 2 VAL 7 THR 29 -0.66734 3 PRO 9 LYS 27 -0.40113 4 LEU 10 ALA 26 -0.48921 5 LEU 10 GLY 56 -0.44619 6 SER 11 ILE 25 -0.66889 7 SER 11 GLN 55 -1.50236 8 LEU 12 THR 23 -0.46789 9 LEU 12 LEU 54 -0.46365 10 GLY 13 THR 22 -0.30325 11 GLY 13 VAL 53 -0.53909 12 GLU 15 VAL 20 -0.85640 13 THR 16 GLY 18 -1.82449 14 VAL 20 ARG 60 -0.69685 15 ALA 26 ASN 28 -0.57939 16 PRO 32 ILE 91 -0.46492 17 THR 33 ASP 90 -0.52841 18 LYS 34 PHE 89 -0.39132 19 HIS 35 THR 88 -0.48834 20 SER 36 VAL 87 -0.70920 21 PHE 39 ARG 219 -0.87101 22 ALA 42 ARG 80 -0.36685 23 GLU 43 ASN 45 -0.56329 24 GLU 43 PRO 79 -1.01402 25 ASP 44 ALA 78 -0.32097 26 SER 47 GLY 74 -0.44501 27 ALA 48 LEU 72 -0.67668 28 VAL 49 ASN 71 -0.44246 29 VAL 49 THR 223 -0.70226 30 SER 50 PHE 70 -0.55801 31 ILE 51 GLN 69 -0.62664 32 HIS 52 GLY 68 -0.79013 33 VAL 53 SER 66 -1.22579 34 LEU 54 LYS 65 -0.63129 35 ARG 60 ALA 62 -1.08619 36 ALA 61 ASP 63 -0.93325 37 PRO 79 GLY 81 -0.58156 38 ILE 85 ALA 101 -0.60057 39 PHE 89 HIS 98 -0.51618 40 ASP 90 LEU 97 -0.68634 41 ILE 91 ILE 96 -0.44122 42 ASP 92 ASP 94 -1.08841 43 ILE 96 ILE 114 -0.33666 44 LEU 97 THR 113 -0.51281 45 HIS 98 ILE 112 -0.54428 46 VAL 99 LYS 111 -0.53997 47 SER 100 GLN 110 -0.57753 48 ALA 101 GLU 109 -0.40540 49 LYS 102 GLY 107 -1.06959 50 ASP 103 ASN 105 -0.55586 51 LYS 115 SER 117 -0.96648 52 LEU 120 GLU 124 -0.46703 53 ASN 121 ASP 123 -1.41332 54 ASN 121 GLU 124 -0.91893 55 GLU 122 GLU 124 -2.06949 56 GLU 122 ILE 125 -0.40062 57 ASP 123 ILE 125 -0.58868 58 GLU 124 GLN 126 -0.96722 59 GLU 124 LYS 127 -0.46322 60 ILE 125 LYS 127 -1.66333 61 ILE 125 MET 128 -0.52946 62 GLN 126 MET 128 -1.95128 63 GLN 126 VAL 129 -1.17005 64 LYS 127 VAL 129 -1.75609 65 LYS 127 ARG 130 -0.71807 66 MET 128 ARG 130 -0.97079 67 MET 128 ASP 131 -0.48920 68 VAL 129 ASP 131 -0.97927 69 ASP 131 GLU 133 -1.18191 70 ASP 131 ALA 134 -0.43047 71 ALA 132 ALA 134 -1.02366 72 ALA 132 ASN 135 -0.78825 73 GLU 133 ASN 135 -2.15995 74 ASN 135 GLU 137 -1.02750 75 ASN 135 ALA 138 -0.42561 76 ALA 136 ALA 138 -1.20585 77 ALA 136 ASP 139 -0.71972 78 GLU 137 ASP 139 -2.89711 79 GLU 137 ARG 140 -0.97296 80 ALA 138 ARG 140 -1.37599 81 ALA 138 LYS 141 -0.68426 82 ASP 139 LYS 141 -1.25379 83 LYS 141 GLU 143 -1.20893 84 LYS 141 GLU 144 -0.40855 85 PHE 142 GLU 144 -0.96426 86 PHE 142 LEU 145 -0.49504 87 GLU 143 LEU 145 -2.18798 88 GLU 143 VAL 146 -0.59369 89 GLU 144 VAL 146 -0.77801 90 GLU 144 GLN 147 -0.39987 91 LEU 145 GLN 147 -1.18253 92 GLN 147 ARG 149 -0.98770 93 GLN 147 ASN 150 -0.47692 94 THR 148 ASN 150 -1.24505 95 THR 148 GLN 151 -0.43980 96 ARG 149 GLN 151 -2.52563 97 ARG 149 GLY 152 -0.73899 98 ASN 150 GLY 152 -1.01667 99 ASN 150 ASP 153 -0.32602 100 GLN 151 ASP 153 -1.04434 101 GLN 151 HIS 154 -0.51374 102 GLY 152 HIS 154 -2.20801 103 GLY 152 LEU 155 -0.75221 104 ASP 153 LEU 155 -1.23580 105 ASP 153 LEU 156 -0.49862 106 HIS 154 LEU 156 -0.88920 107 HIS 154 HIS 157 -0.43235 108 LEU 155 HIS 157 -0.87962 109 LEU 155 SER 158 -0.53186 110 LEU 156 SER 158 -1.13532 111 LEU 156 THR 159 -0.57675 112 HIS 157 THR 159 -0.98068 113 SER 158 ARG 160 -0.56376 114 SER 158 LYS 161 -0.37801 115 THR 159 LYS 161 -1.09578 116 THR 159 GLN 162 -0.32118 117 ARG 160 GLN 162 -0.61056 118 LYS 161 VAL 163 -0.92913 119 VAL 163 GLU 165 -0.85452 120 VAL 163 ALA 166 -0.51368 121 GLU 164 ALA 166 -2.58900 122 ALA 166 ASP 168 -1.05531 123 ALA 166 LYS 169 -0.47319 124 GLY 167 LYS 169 -0.75543 125 PRO 171 ASP 173 -1.24694 126 PRO 171 ASP 174 -0.61788 127 ALA 172 ASP 174 -1.26586 128 ALA 172 LYS 175 -0.40047 129 ASP 173 LYS 175 -0.78357 130 ASP 174 THR 176 -0.83040 131 LYS 175 ALA 177 -0.69780 132 LYS 175 ILE 178 -0.34901 133 THR 176 ILE 178 -0.87209 134 THR 176 GLU 179 -0.44210 135 ALA 177 GLU 179 -1.19539 136 ALA 177 SER 180 -0.61317 137 ILE 178 SER 180 -1.38553 138 ILE 178 ALA 181 -0.63905 139 GLU 179 ALA 181 -0.99672 140 GLU 179 LEU 182 -0.39036 141 SER 180 LEU 182 -1.03067 142 SER 180 THR 183 -0.38732 143 ALA 181 THR 183 -1.11579 144 ALA 181 ALA 184 -0.49897 145 LEU 182 ALA 184 -1.16004 146 LEU 182 LEU 185 -0.49930 147 THR 183 LEU 185 -1.16180 148 THR 183 GLU 186 -0.42469 149 ALA 184 GLU 186 -1.11056 150 ALA 184 THR 187 -0.48373 151 LEU 185 THR 187 -1.15333 152 LEU 185 ALA 188 -0.43927 153 GLU 186 ALA 188 -0.92947 154 GLU 186 LEU 189 -0.34901 155 THR 187 LEU 189 -1.22493 156 ALA 188 LYS 190 -0.90111 157 ASP 193 ALA 195 -1.05761 158 ASP 193 ALA 196 -0.37171 159 LYS 194 ALA 196 -0.95828 160 LYS 194 ILE 197 -0.55436 161 ALA 195 ILE 197 -1.41651 162 ALA 195 GLU 198 -0.76293 163 ALA 196 GLU 198 -1.43165 164 ALA 196 ALA 199 -0.30718 165 ILE 197 ALA 199 -0.58328 166 ILE 197 LYS 200 -0.30840 167 GLU 198 LYS 200 -0.95861 168 GLU 198 MET 201 -0.43323 169 ALA 199 MET 201 -1.35024 170 ALA 199 GLN 202 -0.69271 171 LYS 200 GLN 202 -2.30191 172 LYS 200 GLU 203 -0.62612 173 MET 201 GLU 203 -0.93883 174 MET 201 LEU 204 -0.38174 175 GLN 202 LEU 204 -1.07045 176 GLN 202 ALA 205 -0.54815 177 GLU 203 ALA 205 -1.21250 178 GLU 203 GLN 206 -0.41959 179 LEU 204 GLN 206 -1.12327 180 LEU 204 VAL 207 -0.47208 181 ALA 205 VAL 207 -0.74265 182 SER 208 LYS 210 -0.81600 183 SER 208 LEU 211 -0.30937 184 GLN 209 LEU 211 -0.72127 185 GLN 209 MET 212 -0.36046 186 LYS 210 MET 212 -1.44220 187 LYS 210 GLU 213 -0.54084 188 LEU 211 GLU 213 -1.29031 189 LEU 211 ILE 214 -0.65301 190 MET 212 ILE 214 -1.18812 191 MET 212 ALA 215 -0.48587 192 GLU 213 ALA 215 -0.82894 Helix 1 123 132 Helix 2 135 142 Helix 3 146 160 Helix 4 174 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 41 44 80 77 antiparallel beta 5 47 52 72 67 antiparallel beta 6 88 91 98 95 antiparallel beta 7 95 101 114 108 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 32 37 92 87 beta 42 45 81 78 beta 48 53 73 68 beta 89 92 99 96 beta 96 102 115 109 helix 124 133 helix 136 143 helix 147 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.459113642490841 1 roznica 0.455614605280611 1 roznica 0.452182653976550 1 roznica 0.448817083279507 1 roznica 0.445517272161088 1 roznica 0.442282729879849 1 roznica 0.439113131850786 1 roznica 0.436008343939999 1 roznica 0.432968434210658 1 roznica 0.429993672156676 1 PP contact map: 1 VAL 2 LEU 4 2 LEU 5 THR 30 3 ASP 6 THR 29 4 ASP 6 THR 30 5 VAL 7 PRO 9 6 VAL 7 LYS 27 7 VAL 7 ASN 28 8 VAL 7 THR 29 9 VAL 7 THR 30 10 THR 8 LEU 10 11 THR 8 LYS 27 12 THR 8 ASN 28 13 PRO 9 LYS 27 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 ILE 14 VAL 53 42 GLU 15 MET 17 43 GLU 15 GLY 18 44 GLU 15 GLY 19 45 GLU 15 VAL 20 46 GLU 15 MET 21 47 GLU 15 LEU 221 48 THR 16 GLY 18 49 THR 16 GLY 19 50 THR 16 LEU 220 51 THR 16 LEU 221 52 MET 17 GLY 19 53 GLY 19 LYS 59 54 GLY 19 ARG 60 55 GLY 19 ALA 61 56 VAL 20 LYS 59 57 VAL 20 ARG 60 58 THR 23 ILE 25 59 ALA 26 ASN 28 60 LYS 27 THR 29 61 THR 30 PRO 32 62 ILE 31 ILE 91 63 ILE 31 ASP 92 64 PRO 32 ASP 90 65 PRO 32 ILE 91 66 PRO 32 ASP 92 67 THR 33 PHE 89 68 THR 33 ASP 90 69 LYS 34 THR 88 70 LYS 34 PHE 89 71 HIS 35 VAL 87 72 HIS 35 THR 88 73 SER 36 GLU 86 74 SER 36 VAL 87 75 GLN 37 GLU 86 76 VAL 38 ASN 218 77 VAL 38 ARG 219 78 PHE 39 PRO 83 79 PHE 39 GLN 84 80 PHE 39 ASN 218 81 PHE 39 ARG 219 82 PHE 39 LEU 220 83 SER 40 ARG 80 84 SER 40 GLY 81 85 SER 40 MET 82 86 SER 40 PRO 83 87 SER 40 ARG 219 88 SER 40 LEU 220 89 THR 41 GLU 43 90 THR 41 ARG 80 91 THR 41 LEU 220 92 THR 41 LEU 221 93 ALA 42 PRO 79 94 ALA 42 ARG 80 95 GLU 43 ASN 45 96 GLU 43 PRO 79 97 GLU 43 ARG 80 98 ASP 44 GLN 46 99 ASP 44 PRO 77 100 ASP 44 ALA 78 101 ASP 44 PRO 79 102 ASN 45 SER 47 103 ASN 45 PRO 77 104 SER 47 ASP 73 105 SER 47 GLY 74 106 SER 47 ILE 75 107 ALA 48 ASN 71 108 ALA 48 LEU 72 109 ALA 48 ASP 73 110 VAL 49 PHE 70 111 VAL 49 ASN 71 112 VAL 49 LEU 72 113 VAL 49 LEU 222 114 VAL 49 THR 223 115 SER 50 GLN 69 116 SER 50 PHE 70 117 SER 50 ASN 71 118 ILE 51 GLY 68 119 ILE 51 GLN 69 120 HIS 52 SER 66 121 HIS 52 LEU 67 122 HIS 52 GLY 68 123 HIS 52 GLN 69 124 VAL 53 LYS 65 125 VAL 53 SER 66 126 VAL 53 LEU 67 127 LEU 54 ASN 64 128 LEU 54 LYS 65 129 LEU 54 SER 66 130 GLN 55 ASN 64 131 ARG 58 ARG 60 132 LYS 59 ALA 61 133 ARG 60 ALA 62 134 ARG 60 ASP 63 135 ALA 61 ASP 63 136 ALA 62 ASN 64 137 LYS 65 LEU 67 138 SER 66 GLY 68 139 LEU 72 GLY 74 140 ILE 75 PRO 77 141 ALA 78 ARG 80 142 PRO 79 GLY 81 143 ARG 80 MET 82 144 GLY 81 PRO 83 145 PRO 83 ILE 85 146 GLN 84 GLU 86 147 GLN 84 LYS 102 148 ILE 85 ALA 101 149 ILE 85 LYS 102 150 GLU 86 SER 100 151 GLU 86 ALA 101 152 VAL 87 SER 100 153 THR 88 ASP 90 154 THR 88 HIS 98 155 THR 88 VAL 99 156 PHE 89 LEU 97 157 PHE 89 HIS 98 158 ASP 90 ILE 96 159 ASP 90 LEU 97 160 ILE 91 ALA 93 161 ILE 91 ASP 94 162 ILE 91 GLY 95 163 ILE 91 ILE 96 164 ILE 91 LEU 97 165 ASP 92 ASP 94 166 ASP 92 GLY 95 167 ALA 93 GLY 95 168 ASP 94 ILE 96 169 GLY 95 LYS 115 170 ILE 96 THR 113 171 ILE 96 ILE 114 172 ILE 96 LYS 115 173 LEU 97 ILE 112 174 LEU 97 THR 113 175 HIS 98 LYS 111 176 HIS 98 ILE 112 177 HIS 98 THR 113 178 VAL 99 GLN 110 179 VAL 99 LYS 111 180 SER 100 GLU 109 181 SER 100 GLN 110 182 ALA 101 LYS 108 183 ALA 101 GLU 109 184 LYS 102 LYS 104 185 LYS 102 ASN 105 186 LYS 102 SER 106 187 LYS 102 GLY 107 188 LYS 102 LYS 108 189 ASP 103 ASN 105 190 ASP 103 SER 106 191 LYS 104 SER 106 192 ASN 105 GLY 107 193 SER 106 LYS 108 194 ILE 114 ALA 116 195 ILE 114 SER 117 196 LYS 115 SER 117 197 ALA 116 SER 118 198 LEU 120 GLU 122 199 LEU 120 ASP 123 200 LEU 120 GLU 124 201 ASN 121 ASP 123 202 ASN 121 GLU 124 203 GLU 122 GLU 124 204 GLU 122 ILE 125 205 ASP 123 ILE 125 206 ASP 123 GLN 126 207 GLU 124 GLN 126 208 GLU 124 LYS 127 209 ILE 125 LYS 127 210 ILE 125 MET 128 211 ILE 125 VAL 129 212 GLN 126 MET 128 213 GLN 126 VAL 129 214 GLN 126 ARG 130 215 LYS 127 VAL 129 216 LYS 127 ARG 130 217 LYS 127 ASP 131 218 MET 128 ARG 130 219 MET 128 ASP 131 220 VAL 129 ASP 131 221 VAL 129 ALA 132 222 ARG 130 ALA 132 223 ARG 130 GLU 133 224 ASP 131 GLU 133 225 ASP 131 ALA 134 226 ASP 131 ASN 135 227 ALA 132 ALA 134 228 ALA 132 ASN 135 229 GLU 133 ASN 135 230 ALA 134 ALA 136 231 ASN 135 GLU 137 232 ASN 135 ALA 138 233 ALA 136 ALA 138 234 ALA 136 ASP 139 235 ALA 136 ARG 140 236 GLU 137 ASP 139 237 GLU 137 ARG 140 238 GLU 137 LYS 141 239 ALA 138 ARG 140 240 ALA 138 LYS 141 241 ASP 139 LYS 141 242 ASP 139 PHE 142 243 ARG 140 PHE 142 244 ARG 140 GLU 143 245 LYS 141 GLU 143 246 LYS 141 GLU 144 247 PHE 142 GLU 144 248 PHE 142 LEU 145 249 GLU 143 LEU 145 250 GLU 143 VAL 146 251 GLU 143 GLN 147 252 GLU 144 VAL 146 253 GLU 144 GLN 147 254 LEU 145 GLN 147 255 LEU 145 THR 148 256 VAL 146 THR 148 257 VAL 146 ARG 149 258 VAL 146 ASN 150 259 GLN 147 ARG 149 260 GLN 147 ASN 150 261 THR 148 ASN 150 262 THR 148 GLN 151 263 ARG 149 GLN 151 264 ARG 149 GLY 152 265 ARG 149 ASP 153 266 ASN 150 GLY 152 267 ASN 150 ASP 153 268 GLN 151 ASP 153 269 GLN 151 HIS 154 270 GLY 152 HIS 154 271 GLY 152 LEU 155 272 GLY 152 LEU 156 273 ASP 153 LEU 155 274 ASP 153 LEU 156 275 ASP 153 HIS 157 276 HIS 154 LEU 156 277 HIS 154 HIS 157 278 HIS 154 SER 158 279 LEU 155 HIS 157 280 LEU 155 SER 158 281 LEU 155 THR 159 282 LEU 156 SER 158 283 LEU 156 THR 159 284 HIS 157 THR 159 285 HIS 157 ARG 160 286 SER 158 ARG 160 287 SER 158 LYS 161 288 SER 158 GLN 162 289 THR 159 LYS 161 290 THR 159 GLN 162 291 ARG 160 GLN 162 292 ARG 160 VAL 163 293 LYS 161 VAL 163 294 LYS 161 GLU 164 295 GLN 162 GLU 164 296 GLN 162 GLU 165 297 VAL 163 GLU 165 298 VAL 163 ALA 166 299 GLU 164 ALA 166 300 GLU 165 GLY 167 301 ALA 166 ASP 168 302 ALA 166 LYS 169 303 GLY 167 LYS 169 304 ASP 168 LEU 170 305 LEU 170 ALA 172 306 LEU 170 ASP 173 307 LEU 170 ASP 174 308 PRO 171 ASP 173 309 PRO 171 ASP 174 310 PRO 171 LYS 175 311 ALA 172 ASP 174 312 ALA 172 LYS 175 313 ASP 173 LYS 175 314 ASP 173 THR 176 315 ASP 174 THR 176 316 ASP 174 ALA 177 317 LYS 175 ALA 177 318 LYS 175 ILE 178 319 LYS 175 GLU 179 320 THR 176 ILE 178 321 THR 176 GLU 179 322 ALA 177 GLU 179 323 ALA 177 SER 180 324 ALA 177 ALA 181 325 ILE 178 SER 180 326 ILE 178 ALA 181 327 ILE 178 LEU 182 328 GLU 179 ALA 181 329 GLU 179 LEU 182 330 SER 180 LEU 182 331 SER 180 THR 183 332 ALA 181 THR 183 333 ALA 181 ALA 184 334 ALA 181 LEU 185 335 LEU 182 ALA 184 336 LEU 182 LEU 185 337 THR 183 LEU 185 338 THR 183 GLU 186 339 ALA 184 GLU 186 340 ALA 184 THR 187 341 LEU 185 THR 187 342 LEU 185 ALA 188 343 GLU 186 ALA 188 344 GLU 186 LEU 189 345 THR 187 LEU 189 346 THR 187 LYS 190 347 ALA 188 LYS 190 348 LEU 189 GLY 191 349 GLY 191 ASP 193 350 GLU 192 LYS 194 351 ASP 193 ALA 195 352 ASP 193 ALA 196 353 LYS 194 ALA 196 354 LYS 194 ILE 197 355 LYS 194 GLU 198 356 ALA 195 ILE 197 357 ALA 195 GLU 198 358 ALA 196 GLU 198 359 ALA 196 ALA 199 360 ILE 197 ALA 199 361 ILE 197 LYS 200 362 GLU 198 LYS 200 363 GLU 198 MET 201 364 ALA 199 MET 201 365 ALA 199 GLN 202 366 LYS 200 GLN 202 367 LYS 200 GLU 203 368 MET 201 GLU 203 369 MET 201 LEU 204 370 MET 201 ALA 205 371 GLN 202 LEU 204 372 GLN 202 ALA 205 373 GLU 203 ALA 205 374 GLU 203 GLN 206 375 LEU 204 GLN 206 376 LEU 204 VAL 207 377 ALA 205 VAL 207 378 ALA 205 SER 208 379 GLN 206 SER 208 380 VAL 207 GLN 209 381 SER 208 LYS 210 382 SER 208 LEU 211 383 GLN 209 LEU 211 384 GLN 209 MET 212 385 LYS 210 MET 212 386 LYS 210 GLU 213 387 LYS 210 ILE 214 388 LEU 211 GLU 213 389 LEU 211 ILE 214 390 LEU 211 ALA 215 391 MET 212 ILE 214 392 MET 212 ALA 215 393 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -214.810099311707 VDW energy between peptide-group centers: -369.380701665517 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.64572 2 VAL 7 ASN 28 -0.61928 3 VAL 7 THR 29 -0.66343 4 THR 8 LYS 27 -0.33940 5 PRO 9 LYS 27 -0.41006 6 LEU 10 ALA 26 -0.48325 7 LEU 10 GLN 55 -0.64875 8 LEU 10 GLY 56 -0.41748 9 SER 11 ILE 25 -0.67694 10 SER 11 GLN 55 -1.37877 11 LEU 12 THR 23 -0.47287 12 LEU 12 LEU 24 -0.43813 13 LEU 12 LEU 54 -0.46918 14 GLY 13 VAL 53 -0.54990 15 GLU 15 GLY 19 -0.74618 16 GLU 15 VAL 20 -0.80197 17 THR 16 GLY 18 -1.61659 18 THR 16 LEU 221 -0.30608 19 GLY 19 ARG 60 -0.60190 20 VAL 20 LYS 59 -0.47992 21 VAL 20 ARG 60 -0.69739 22 ALA 26 ASN 28 -0.56735 23 PRO 32 ILE 91 -0.47564 24 THR 33 ASP 90 -0.52181 25 LYS 34 THR 88 -0.34152 26 LYS 34 PHE 89 -0.40466 27 HIS 35 THR 88 -0.49974 28 SER 36 VAL 87 -0.66217 29 PHE 39 ARG 219 -0.88560 30 THR 41 ARG 80 -0.32607 31 ALA 42 ARG 80 -0.31403 32 GLU 43 ASN 45 -0.60525 33 GLU 43 PRO 79 -0.80007 34 ASP 44 ALA 78 -0.32206 35 SER 47 ASP 73 -0.33832 36 SER 47 GLY 74 -0.42341 37 ALA 48 LEU 72 -0.58764 38 VAL 49 ASN 71 -0.41704 39 VAL 49 THR 223 -0.69658 40 SER 50 PHE 70 -0.59859 41 ILE 51 GLN 69 -0.64585 42 HIS 52 GLY 68 -0.77137 43 VAL 53 SER 66 -1.21003 44 LEU 54 ASN 64 -0.41785 45 LEU 54 LYS 65 -0.62290 46 ARG 60 ALA 62 -1.07048 47 ALA 61 ASP 63 -0.92091 48 PRO 79 GLY 81 -0.57623 49 ILE 85 ALA 101 -0.56728 50 ILE 85 LYS 102 -0.30032 51 GLU 86 ALA 101 -0.38871 52 PHE 89 HIS 98 -0.50226 53 ASP 90 LEU 97 -0.69796 54 ILE 91 GLY 95 -0.42536 55 ILE 91 ILE 96 -0.43789 56 ASP 92 ASP 94 -1.04268 57 ILE 96 ILE 114 -0.34254 58 LEU 97 THR 113 -0.51301 59 HIS 98 ILE 112 -0.54427 60 VAL 99 LYS 111 -0.51102 61 SER 100 GLU 109 -0.44002 62 SER 100 GLN 110 -0.56320 63 ALA 101 LYS 108 -0.31325 64 ALA 101 GLU 109 -0.38337 65 LYS 102 GLY 107 -1.06771 66 ASP 103 ASN 105 -0.53738 67 LYS 115 SER 117 -0.94613 68 LEU 120 GLU 124 -0.44519 69 ASN 121 ASP 123 -1.33723 70 ASN 121 GLU 124 -0.76429 71 GLU 122 GLU 124 -1.64112 72 GLU 122 ILE 125 -0.40474 73 ASP 123 ILE 125 -0.68653 74 GLU 124 GLN 126 -1.09455 75 GLU 124 LYS 127 -0.46252 76 ILE 125 LYS 127 -1.45493 77 ILE 125 MET 128 -0.51460 78 GLN 126 MET 128 -1.71715 79 GLN 126 VAL 129 -1.04488 80 LYS 127 VAL 129 -1.87536 81 LYS 127 ARG 130 -0.74168 82 MET 128 ARG 130 -0.99521 83 MET 128 ASP 131 -0.48863 84 VAL 129 ASP 131 -0.93794 85 ASP 131 GLU 133 -1.26628 86 ASP 131 ALA 134 -0.44158 87 ALA 132 ALA 134 -1.02283 88 ALA 132 ASN 135 -0.69985 89 GLU 133 ASN 135 -1.68444 90 ASN 135 GLU 137 -1.10504 91 ASN 135 ALA 138 -0.45123 92 ALA 136 ALA 138 -1.18288 93 ALA 136 ASP 139 -0.68186 94 GLU 137 ASP 139 -2.38114 95 GLU 137 ARG 140 -0.85434 96 ALA 138 ARG 140 -1.36653 97 ALA 138 LYS 141 -0.66033 98 ASP 139 LYS 141 -1.23956 99 ARG 140 PHE 142 -0.50654 100 ARG 140 GLU 143 -0.32111 101 LYS 141 GLU 143 -1.26874 102 LYS 141 GLU 144 -0.40595 103 PHE 142 GLU 144 -0.94461 104 PHE 142 LEU 145 -0.47177 105 GLU 143 LEU 145 -1.84207 106 GLU 143 VAL 146 -0.54326 107 GLU 144 VAL 146 -0.83508 108 GLU 144 GLN 147 -0.39878 109 LEU 145 GLN 147 -1.11450 110 VAL 146 THR 148 -0.55481 111 VAL 146 ARG 149 -0.33556 112 GLN 147 ARG 149 -1.02418 113 GLN 147 ASN 150 -0.47589 114 THR 148 ASN 150 -1.21891 115 THR 148 GLN 151 -0.41606 116 ARG 149 GLN 151 -1.91053 117 ARG 149 GLY 152 -0.63765 118 ASN 150 GLY 152 -1.02973 119 ASN 150 ASP 153 -0.33785 120 GLN 151 ASP 153 -1.08881 121 GLN 151 HIS 154 -0.54772 122 GLY 152 HIS 154 -2.17409 123 GLY 152 LEU 155 -0.76480 124 ASP 153 LEU 155 -1.22402 125 ASP 153 LEU 156 -0.50029 126 HIS 154 LEU 156 -0.90243 127 HIS 154 HIS 157 -0.43409 128 LEU 155 HIS 157 -0.86583 129 LEU 155 SER 158 -0.52342 130 LEU 156 SER 158 -1.09854 131 LEU 156 THR 159 -0.55136 132 HIS 157 THR 159 -0.99113 133 SER 158 ARG 160 -0.63926 134 SER 158 LYS 161 -0.41223 135 THR 159 LYS 161 -1.15242 136 THR 159 GLN 162 -0.32066 137 ARG 160 GLN 162 -0.64046 138 LYS 161 VAL 163 -0.92515 139 GLN 162 GLU 164 -0.52447 140 VAL 163 GLU 165 -0.93977 141 VAL 163 ALA 166 -0.51008 142 GLU 164 ALA 166 -2.05773 143 ALA 166 ASP 168 -1.06348 144 ALA 166 LYS 169 -0.46638 145 GLY 167 LYS 169 -0.72056 146 PRO 171 ASP 173 -1.22522 147 PRO 171 ASP 174 -0.61981 148 ALA 172 ASP 174 -1.26698 149 ALA 172 LYS 175 -0.40828 150 ASP 173 LYS 175 -0.78570 151 ASP 174 THR 176 -0.78749 152 LYS 175 ALA 177 -0.71729 153 LYS 175 ILE 178 -0.35194 154 THR 176 ILE 178 -0.84584 155 THR 176 GLU 179 -0.42892 156 ALA 177 GLU 179 -1.16840 157 ALA 177 SER 180 -0.60018 158 ILE 178 SER 180 -1.33873 159 ILE 178 ALA 181 -0.63684 160 GLU 179 ALA 181 -1.02462 161 GLU 179 LEU 182 -0.39634 162 SER 180 LEU 182 -1.01044 163 SER 180 THR 183 -0.38703 164 ALA 181 THR 183 -1.08181 165 ALA 181 ALA 184 -0.49654 166 LEU 182 ALA 184 -1.16948 167 LEU 182 LEU 185 -0.50213 168 THR 183 LEU 185 -1.14809 169 THR 183 GLU 186 -0.42049 170 ALA 184 GLU 186 -1.08102 171 ALA 184 THR 187 -0.48046 172 LEU 185 THR 187 -1.14971 173 LEU 185 ALA 188 -0.45001 174 GLU 186 ALA 188 -0.96148 175 GLU 186 LEU 189 -0.35159 176 THR 187 LEU 189 -1.19595 177 ALA 188 LYS 190 -0.87315 178 ASP 193 ALA 195 -1.05915 179 ASP 193 ALA 196 -0.38064 180 LYS 194 ALA 196 -1.00368 181 LYS 194 ILE 197 -0.56071 182 ALA 195 ILE 197 -1.35931 183 ALA 195 GLU 198 -0.72723 184 ALA 196 GLU 198 -1.40880 185 ALA 196 ALA 199 -0.31401 186 ILE 197 ALA 199 -0.59777 187 ILE 197 LYS 200 -0.33049 188 GLU 198 LYS 200 -1.05709 189 GLU 198 MET 201 -0.44989 190 ALA 199 MET 201 -1.25939 191 ALA 199 GLN 202 -0.66792 192 LYS 200 GLN 202 -2.13074 193 LYS 200 GLU 203 -0.59445 194 MET 201 GLU 203 -0.91827 195 MET 201 LEU 204 -0.38831 196 GLN 202 LEU 204 -1.09166 197 GLN 202 ALA 205 -0.55960 198 GLU 203 ALA 205 -1.20465 199 GLU 203 GLN 206 -0.41150 200 LEU 204 GLN 206 -1.07297 201 LEU 204 VAL 207 -0.46669 202 ALA 205 VAL 207 -0.74243 203 SER 208 LYS 210 -0.81435 204 SER 208 LEU 211 -0.31707 205 GLN 209 LEU 211 -0.73526 206 GLN 209 MET 212 -0.36388 207 LYS 210 MET 212 -1.41893 208 LYS 210 GLU 213 -0.53094 209 LEU 211 GLU 213 -1.26257 210 LEU 211 ILE 214 -0.63849 211 MET 212 ILE 214 -1.17476 212 MET 212 ALA 215 -0.49427 213 GLU 213 ALA 215 -0.86463 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.64572 2 VAL 7 THR 29 -0.66343 3 PRO 9 LYS 27 -0.41006 4 LEU 10 ALA 26 -0.48325 5 LEU 10 GLY 56 -0.41748 6 SER 11 ILE 25 -0.67694 7 SER 11 GLN 55 -1.37877 8 LEU 12 THR 23 -0.47287 9 LEU 12 LEU 54 -0.46918 10 GLY 13 VAL 53 -0.54990 11 GLU 15 VAL 20 -0.80197 12 THR 16 GLY 18 -1.61659 13 THR 16 LEU 221 -0.30608 14 VAL 20 ARG 60 -0.69739 15 ALA 26 ASN 28 -0.56735 16 PRO 32 ILE 91 -0.47564 17 THR 33 ASP 90 -0.52181 18 LYS 34 PHE 89 -0.40466 19 HIS 35 THR 88 -0.49974 20 SER 36 VAL 87 -0.66217 21 PHE 39 ARG 219 -0.88560 22 THR 41 ARG 80 -0.32607 23 GLU 43 ASN 45 -0.60525 24 GLU 43 PRO 79 -0.80007 25 ASP 44 ALA 78 -0.32206 26 SER 47 GLY 74 -0.42341 27 ALA 48 LEU 72 -0.58764 28 VAL 49 ASN 71 -0.41704 29 VAL 49 THR 223 -0.69658 30 SER 50 PHE 70 -0.59859 31 ILE 51 GLN 69 -0.64585 32 HIS 52 GLY 68 -0.77137 33 VAL 53 SER 66 -1.21003 34 LEU 54 LYS 65 -0.62290 35 ARG 60 ALA 62 -1.07048 36 ALA 61 ASP 63 -0.92091 37 PRO 79 GLY 81 -0.57623 38 ILE 85 ALA 101 -0.56728 39 PHE 89 HIS 98 -0.50226 40 ASP 90 LEU 97 -0.69796 41 ILE 91 ILE 96 -0.43789 42 ASP 92 ASP 94 -1.04268 43 ILE 96 ILE 114 -0.34254 44 LEU 97 THR 113 -0.51301 45 HIS 98 ILE 112 -0.54427 46 VAL 99 LYS 111 -0.51102 47 SER 100 GLN 110 -0.56320 48 ALA 101 GLU 109 -0.38337 49 LYS 102 GLY 107 -1.06771 50 ASP 103 ASN 105 -0.53738 51 LYS 115 SER 117 -0.94613 52 LEU 120 GLU 124 -0.44519 53 ASN 121 ASP 123 -1.33723 54 ASN 121 GLU 124 -0.76429 55 GLU 122 GLU 124 -1.64112 56 GLU 122 ILE 125 -0.40474 57 ASP 123 ILE 125 -0.68653 58 GLU 124 GLN 126 -1.09455 59 GLU 124 LYS 127 -0.46252 60 ILE 125 LYS 127 -1.45493 61 ILE 125 MET 128 -0.51460 62 GLN 126 MET 128 -1.71715 63 GLN 126 VAL 129 -1.04488 64 LYS 127 VAL 129 -1.87536 65 LYS 127 ARG 130 -0.74168 66 MET 128 ARG 130 -0.99521 67 MET 128 ASP 131 -0.48863 68 VAL 129 ASP 131 -0.93794 69 ASP 131 GLU 133 -1.26628 70 ASP 131 ALA 134 -0.44158 71 ALA 132 ALA 134 -1.02283 72 ALA 132 ASN 135 -0.69985 73 GLU 133 ASN 135 -1.68444 74 ASN 135 GLU 137 -1.10504 75 ASN 135 ALA 138 -0.45123 76 ALA 136 ALA 138 -1.18288 77 ALA 136 ASP 139 -0.68186 78 GLU 137 ASP 139 -2.38114 79 GLU 137 ARG 140 -0.85434 80 ALA 138 ARG 140 -1.36653 81 ALA 138 LYS 141 -0.66033 82 ASP 139 LYS 141 -1.23956 83 ARG 140 PHE 142 -0.50654 84 ARG 140 GLU 143 -0.32111 85 LYS 141 GLU 143 -1.26874 86 LYS 141 GLU 144 -0.40595 87 PHE 142 GLU 144 -0.94461 88 PHE 142 LEU 145 -0.47177 89 GLU 143 LEU 145 -1.84207 90 GLU 143 VAL 146 -0.54326 91 GLU 144 VAL 146 -0.83508 92 GLU 144 GLN 147 -0.39878 93 LEU 145 GLN 147 -1.11450 94 VAL 146 THR 148 -0.55481 95 VAL 146 ARG 149 -0.33556 96 GLN 147 ARG 149 -1.02418 97 GLN 147 ASN 150 -0.47589 98 THR 148 ASN 150 -1.21891 99 THR 148 GLN 151 -0.41606 100 ARG 149 GLN 151 -1.91053 101 ARG 149 GLY 152 -0.63765 102 ASN 150 GLY 152 -1.02973 103 ASN 150 ASP 153 -0.33785 104 GLN 151 ASP 153 -1.08881 105 GLN 151 HIS 154 -0.54772 106 GLY 152 HIS 154 -2.17409 107 GLY 152 LEU 155 -0.76480 108 ASP 153 LEU 155 -1.22402 109 ASP 153 LEU 156 -0.50029 110 HIS 154 LEU 156 -0.90243 111 HIS 154 HIS 157 -0.43409 112 LEU 155 HIS 157 -0.86583 113 LEU 155 SER 158 -0.52342 114 LEU 156 SER 158 -1.09854 115 LEU 156 THR 159 -0.55136 116 HIS 157 THR 159 -0.99113 117 SER 158 ARG 160 -0.63926 118 SER 158 LYS 161 -0.41223 119 THR 159 LYS 161 -1.15242 120 THR 159 GLN 162 -0.32066 121 ARG 160 GLN 162 -0.64046 122 LYS 161 VAL 163 -0.92515 123 GLN 162 GLU 164 -0.52447 124 VAL 163 GLU 165 -0.93977 125 VAL 163 ALA 166 -0.51008 126 GLU 164 ALA 166 -2.05773 127 ALA 166 ASP 168 -1.06348 128 ALA 166 LYS 169 -0.46638 129 GLY 167 LYS 169 -0.72056 130 PRO 171 ASP 173 -1.22522 131 PRO 171 ASP 174 -0.61981 132 ALA 172 ASP 174 -1.26698 133 ALA 172 LYS 175 -0.40828 134 ASP 173 LYS 175 -0.78570 135 ASP 174 THR 176 -0.78749 136 LYS 175 ALA 177 -0.71729 137 LYS 175 ILE 178 -0.35194 138 THR 176 ILE 178 -0.84584 139 THR 176 GLU 179 -0.42892 140 ALA 177 GLU 179 -1.16840 141 ALA 177 SER 180 -0.60018 142 ILE 178 SER 180 -1.33873 143 ILE 178 ALA 181 -0.63684 144 GLU 179 ALA 181 -1.02462 145 GLU 179 LEU 182 -0.39634 146 SER 180 LEU 182 -1.01044 147 SER 180 THR 183 -0.38703 148 ALA 181 THR 183 -1.08181 149 ALA 181 ALA 184 -0.49654 150 LEU 182 ALA 184 -1.16948 151 LEU 182 LEU 185 -0.50213 152 THR 183 LEU 185 -1.14809 153 THR 183 GLU 186 -0.42049 154 ALA 184 GLU 186 -1.08102 155 ALA 184 THR 187 -0.48046 156 LEU 185 THR 187 -1.14971 157 LEU 185 ALA 188 -0.45001 158 GLU 186 ALA 188 -0.96148 159 GLU 186 LEU 189 -0.35159 160 THR 187 LEU 189 -1.19595 161 ALA 188 LYS 190 -0.87315 162 ASP 193 ALA 195 -1.05915 163 ASP 193 ALA 196 -0.38064 164 LYS 194 ALA 196 -1.00368 165 LYS 194 ILE 197 -0.56071 166 ALA 195 ILE 197 -1.35931 167 ALA 195 GLU 198 -0.72723 168 ALA 196 GLU 198 -1.40880 169 ALA 196 ALA 199 -0.31401 170 ILE 197 ALA 199 -0.59777 171 ILE 197 LYS 200 -0.33049 172 GLU 198 LYS 200 -1.05709 173 GLU 198 MET 201 -0.44989 174 ALA 199 MET 201 -1.25939 175 ALA 199 GLN 202 -0.66792 176 LYS 200 GLN 202 -2.13074 177 LYS 200 GLU 203 -0.59445 178 MET 201 GLU 203 -0.91827 179 MET 201 LEU 204 -0.38831 180 GLN 202 LEU 204 -1.09166 181 GLN 202 ALA 205 -0.55960 182 GLU 203 ALA 205 -1.20465 183 GLU 203 GLN 206 -0.41150 184 LEU 204 GLN 206 -1.07297 185 LEU 204 VAL 207 -0.46669 186 ALA 205 VAL 207 -0.74243 187 SER 208 LYS 210 -0.81435 188 SER 208 LEU 211 -0.31707 189 GLN 209 LEU 211 -0.73526 190 GLN 209 MET 212 -0.36388 191 LYS 210 MET 212 -1.41893 192 LYS 210 GLU 213 -0.53094 193 LEU 211 GLU 213 -1.26257 194 LEU 211 ILE 214 -0.63849 195 MET 212 ILE 214 -1.17476 196 MET 212 ALA 215 -0.49427 197 GLU 213 ALA 215 -0.86463 Helix 1 123 132 Helix 2 135 142 Helix 3 145 160 Helix 4 174 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 47 52 72 67 antiparallel beta 5 88 91 98 95 antiparallel beta 6 95 101 114 108 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 32 37 92 87 beta 48 53 73 68 beta 89 92 99 96 beta 96 102 115 109 helix 124 133 helix 136 143 helix 146 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.427087908557888 1 roznica 0.424248368848250 1 roznica 0.421475824284827 1 roznica 0.418771146892660 1 roznica 0.416135271196682 1 roznica 0.413569155330648 1 roznica 0.411073743071596 1 roznica 0.408649927334959 1 roznica 0.406298515183154 1 roznica 0.404020194643201 1 PP contact map: 1 VAL 2 LEU 4 2 LEU 5 THR 30 3 ASP 6 THR 29 4 ASP 6 THR 30 5 VAL 7 PRO 9 6 VAL 7 LYS 27 7 VAL 7 ASN 28 8 VAL 7 THR 29 9 VAL 7 THR 30 10 THR 8 LEU 10 11 THR 8 LYS 27 12 THR 8 ASN 28 13 PRO 9 LYS 27 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 220 47 GLU 15 LEU 221 48 THR 16 GLY 18 49 THR 16 GLY 19 50 THR 16 LEU 220 51 THR 16 LEU 221 52 MET 17 GLY 19 53 GLY 19 LYS 59 54 GLY 19 ARG 60 55 GLY 19 ALA 61 56 VAL 20 LYS 59 57 VAL 20 ARG 60 58 THR 23 ILE 25 59 ALA 26 ASN 28 60 LYS 27 THR 29 61 THR 30 PRO 32 62 ILE 31 ILE 91 63 ILE 31 ASP 92 64 PRO 32 ASP 90 65 PRO 32 ILE 91 66 PRO 32 ASP 92 67 THR 33 PHE 89 68 THR 33 ASP 90 69 LYS 34 THR 88 70 LYS 34 PHE 89 71 HIS 35 VAL 87 72 HIS 35 THR 88 73 SER 36 GLU 86 74 SER 36 VAL 87 75 GLN 37 GLU 86 76 VAL 38 ASN 218 77 VAL 38 ARG 219 78 PHE 39 PRO 83 79 PHE 39 GLN 84 80 PHE 39 ASN 218 81 PHE 39 ARG 219 82 PHE 39 LEU 220 83 SER 40 ARG 80 84 SER 40 GLY 81 85 SER 40 MET 82 86 SER 40 PRO 83 87 SER 40 ARG 219 88 SER 40 LEU 220 89 THR 41 GLU 43 90 THR 41 ARG 80 91 THR 41 LEU 220 92 THR 41 LEU 221 93 ALA 42 ARG 80 94 GLU 43 ASN 45 95 GLU 43 PRO 79 96 GLU 43 ARG 80 97 ASP 44 GLN 46 98 ASP 44 PRO 77 99 ASP 44 ALA 78 100 ASP 44 PRO 79 101 ASN 45 SER 47 102 ASN 45 PRO 77 103 SER 47 ASP 73 104 SER 47 GLY 74 105 SER 47 ILE 75 106 ALA 48 ASN 71 107 ALA 48 LEU 72 108 ALA 48 ASP 73 109 ALA 48 THR 223 110 VAL 49 PHE 70 111 VAL 49 ASN 71 112 VAL 49 LEU 72 113 VAL 49 LEU 222 114 VAL 49 THR 223 115 SER 50 GLN 69 116 SER 50 PHE 70 117 SER 50 ASN 71 118 ILE 51 GLY 68 119 ILE 51 GLN 69 120 HIS 52 SER 66 121 HIS 52 LEU 67 122 HIS 52 GLY 68 123 HIS 52 GLN 69 124 VAL 53 LYS 65 125 VAL 53 SER 66 126 VAL 53 LEU 67 127 LEU 54 ASN 64 128 LEU 54 LYS 65 129 LEU 54 SER 66 130 GLN 55 ASN 64 131 ARG 58 ARG 60 132 LYS 59 ALA 61 133 ARG 60 ALA 62 134 ARG 60 ASP 63 135 ALA 61 ASP 63 136 ALA 62 ASN 64 137 LYS 65 LEU 67 138 SER 66 GLY 68 139 LEU 72 GLY 74 140 ILE 75 PRO 77 141 ALA 78 ARG 80 142 PRO 79 GLY 81 143 ARG 80 MET 82 144 GLY 81 PRO 83 145 PRO 83 ILE 85 146 GLN 84 GLU 86 147 GLN 84 LYS 102 148 ILE 85 ALA 101 149 ILE 85 LYS 102 150 GLU 86 SER 100 151 GLU 86 ALA 101 152 VAL 87 SER 100 153 THR 88 HIS 98 154 THR 88 VAL 99 155 PHE 89 LEU 97 156 PHE 89 HIS 98 157 ASP 90 ILE 96 158 ASP 90 LEU 97 159 ILE 91 ALA 93 160 ILE 91 ASP 94 161 ILE 91 GLY 95 162 ILE 91 ILE 96 163 ILE 91 LEU 97 164 ASP 92 ASP 94 165 ASP 92 GLY 95 166 ALA 93 GLY 95 167 ASP 94 ILE 96 168 GLY 95 LYS 115 169 ILE 96 THR 113 170 ILE 96 ILE 114 171 ILE 96 LYS 115 172 LEU 97 ILE 112 173 LEU 97 THR 113 174 HIS 98 LYS 111 175 HIS 98 ILE 112 176 HIS 98 THR 113 177 VAL 99 GLN 110 178 VAL 99 LYS 111 179 SER 100 GLU 109 180 SER 100 GLN 110 181 ALA 101 LYS 108 182 ALA 101 GLU 109 183 LYS 102 LYS 104 184 LYS 102 ASN 105 185 LYS 102 SER 106 186 LYS 102 GLY 107 187 LYS 102 LYS 108 188 ASP 103 ASN 105 189 ASP 103 SER 106 190 LYS 104 SER 106 191 ASN 105 GLY 107 192 SER 106 LYS 108 193 ILE 114 ALA 116 194 ILE 114 SER 117 195 LYS 115 SER 117 196 ALA 116 SER 118 197 LEU 120 GLU 122 198 LEU 120 ASP 123 199 LEU 120 GLU 124 200 ASN 121 ASP 123 201 ASN 121 GLU 124 202 GLU 122 GLU 124 203 GLU 122 ILE 125 204 ASP 123 ILE 125 205 ASP 123 GLN 126 206 GLU 124 GLN 126 207 GLU 124 LYS 127 208 ILE 125 LYS 127 209 ILE 125 MET 128 210 ILE 125 VAL 129 211 GLN 126 MET 128 212 GLN 126 VAL 129 213 GLN 126 ARG 130 214 LYS 127 VAL 129 215 LYS 127 ARG 130 216 LYS 127 ASP 131 217 MET 128 ARG 130 218 MET 128 ASP 131 219 VAL 129 ASP 131 220 VAL 129 ALA 132 221 ARG 130 ALA 132 222 ARG 130 GLU 133 223 ASP 131 GLU 133 224 ASP 131 ALA 134 225 ASP 131 ASN 135 226 ALA 132 ALA 134 227 ALA 132 ASN 135 228 GLU 133 ASN 135 229 ALA 134 ALA 136 230 ASN 135 GLU 137 231 ASN 135 ALA 138 232 ALA 136 ALA 138 233 ALA 136 ASP 139 234 ALA 136 ARG 140 235 GLU 137 ASP 139 236 GLU 137 ARG 140 237 GLU 137 LYS 141 238 ALA 138 ARG 140 239 ALA 138 LYS 141 240 ALA 138 PHE 142 241 ASP 139 LYS 141 242 ASP 139 PHE 142 243 ARG 140 PHE 142 244 ARG 140 GLU 143 245 LYS 141 GLU 143 246 LYS 141 GLU 144 247 PHE 142 GLU 144 248 PHE 142 LEU 145 249 GLU 143 LEU 145 250 GLU 143 VAL 146 251 GLU 143 GLN 147 252 GLU 144 VAL 146 253 GLU 144 GLN 147 254 LEU 145 GLN 147 255 LEU 145 THR 148 256 VAL 146 THR 148 257 VAL 146 ARG 149 258 VAL 146 ASN 150 259 GLN 147 ARG 149 260 GLN 147 ASN 150 261 THR 148 ASN 150 262 THR 148 GLN 151 263 ARG 149 GLN 151 264 ARG 149 GLY 152 265 ASN 150 GLY 152 266 ASN 150 ASP 153 267 GLN 151 ASP 153 268 GLN 151 HIS 154 269 GLN 151 LEU 155 270 GLY 152 HIS 154 271 GLY 152 LEU 155 272 GLY 152 LEU 156 273 ASP 153 LEU 155 274 ASP 153 LEU 156 275 ASP 153 HIS 157 276 HIS 154 LEU 156 277 HIS 154 HIS 157 278 HIS 154 SER 158 279 LEU 155 HIS 157 280 LEU 155 SER 158 281 LEU 155 THR 159 282 LEU 156 SER 158 283 LEU 156 THR 159 284 HIS 157 THR 159 285 HIS 157 ARG 160 286 SER 158 ARG 160 287 SER 158 LYS 161 288 SER 158 GLN 162 289 THR 159 LYS 161 290 THR 159 GLN 162 291 ARG 160 GLN 162 292 ARG 160 VAL 163 293 LYS 161 VAL 163 294 LYS 161 GLU 164 295 GLN 162 GLU 164 296 GLN 162 GLU 165 297 VAL 163 GLU 165 298 VAL 163 ALA 166 299 GLU 164 ALA 166 300 GLU 165 GLY 167 301 ALA 166 ASP 168 302 ALA 166 LYS 169 303 GLY 167 LYS 169 304 ASP 168 LEU 170 305 LEU 170 ALA 172 306 LEU 170 ASP 173 307 LEU 170 ASP 174 308 PRO 171 ASP 173 309 PRO 171 ASP 174 310 PRO 171 LYS 175 311 ALA 172 ASP 174 312 ALA 172 LYS 175 313 ASP 173 LYS 175 314 ASP 173 THR 176 315 ASP 174 THR 176 316 ASP 174 ALA 177 317 LYS 175 ALA 177 318 LYS 175 ILE 178 319 THR 176 ILE 178 320 THR 176 GLU 179 321 ALA 177 GLU 179 322 ALA 177 SER 180 323 ALA 177 ALA 181 324 ILE 178 SER 180 325 ILE 178 ALA 181 326 ILE 178 LEU 182 327 GLU 179 ALA 181 328 GLU 179 LEU 182 329 SER 180 LEU 182 330 SER 180 THR 183 331 ALA 181 THR 183 332 ALA 181 ALA 184 333 ALA 181 LEU 185 334 LEU 182 ALA 184 335 LEU 182 LEU 185 336 THR 183 LEU 185 337 THR 183 GLU 186 338 ALA 184 GLU 186 339 ALA 184 THR 187 340 LEU 185 THR 187 341 LEU 185 ALA 188 342 GLU 186 ALA 188 343 GLU 186 LEU 189 344 THR 187 LEU 189 345 THR 187 LYS 190 346 ALA 188 LYS 190 347 LEU 189 GLY 191 348 GLY 191 ASP 193 349 GLU 192 LYS 194 350 ASP 193 ALA 195 351 ASP 193 ALA 196 352 LYS 194 ALA 196 353 LYS 194 ILE 197 354 LYS 194 GLU 198 355 ALA 195 ILE 197 356 ALA 195 GLU 198 357 ALA 196 GLU 198 358 ALA 196 ALA 199 359 ILE 197 ALA 199 360 ILE 197 LYS 200 361 GLU 198 LYS 200 362 GLU 198 MET 201 363 ALA 199 MET 201 364 ALA 199 GLN 202 365 LYS 200 GLN 202 366 LYS 200 GLU 203 367 MET 201 GLU 203 368 MET 201 LEU 204 369 MET 201 ALA 205 370 GLN 202 LEU 204 371 GLN 202 ALA 205 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 ALA 205 SER 208 378 GLN 206 SER 208 379 VAL 207 GLN 209 380 SER 208 LYS 210 381 SER 208 LEU 211 382 GLN 209 LEU 211 383 GLN 209 MET 212 384 LYS 210 MET 212 385 LYS 210 GLU 213 386 LYS 210 ILE 214 387 LEU 211 GLU 213 388 LEU 211 ILE 214 389 LEU 211 ALA 215 390 MET 212 ILE 214 391 MET 212 ALA 215 392 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.640946850285 VDW energy between peptide-group centers: -386.775169865741 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.63045 2 VAL 7 ASN 28 -0.63399 3 VAL 7 THR 29 -0.65865 4 THR 8 LYS 27 -0.34598 5 PRO 9 LYS 27 -0.42023 6 LEU 10 ALA 26 -0.47831 7 LEU 10 GLN 55 -0.62142 8 LEU 10 GLY 56 -0.39093 9 SER 11 ILE 25 -0.68895 10 SER 11 GLN 55 -1.25880 11 LEU 12 THR 23 -0.47756 12 LEU 12 LEU 24 -0.45348 13 LEU 12 LEU 54 -0.48392 14 GLY 13 VAL 53 -0.55119 15 GLU 15 GLY 19 -0.80123 16 GLU 15 VAL 20 -0.79170 17 THR 16 GLY 18 -1.49025 18 THR 16 LEU 221 -0.31809 19 GLY 19 ARG 60 -0.61005 20 VAL 20 LYS 59 -0.46812 21 VAL 20 ARG 60 -0.69199 22 ALA 26 ASN 28 -0.54826 23 PRO 32 ILE 91 -0.48210 24 THR 33 ASP 90 -0.51423 25 LYS 34 THR 88 -0.32956 26 LYS 34 PHE 89 -0.41696 27 HIS 35 THR 88 -0.51102 28 SER 36 VAL 87 -0.61582 29 PHE 39 ARG 219 -0.89567 30 THR 41 ARG 80 -0.32649 31 GLU 43 ASN 45 -0.64988 32 GLU 43 PRO 79 -0.63742 33 ASP 44 ALA 78 -0.32254 34 SER 47 ASP 73 -0.33677 35 SER 47 GLY 74 -0.40366 36 ALA 48 LEU 72 -0.52107 37 VAL 49 ASN 71 -0.39261 38 VAL 49 THR 223 -0.69194 39 SER 50 PHE 70 -0.65083 40 ILE 51 GLN 69 -0.67033 41 HIS 52 GLY 68 -0.75330 42 VAL 53 SER 66 -1.19036 43 LEU 54 ASN 64 -0.41832 44 LEU 54 LYS 65 -0.61357 45 ARG 60 ALA 62 -1.05449 46 ALA 61 ASP 63 -0.90873 47 PRO 79 GLY 81 -0.56932 48 ILE 85 ALA 101 -0.56904 49 GLU 86 ALA 101 -0.34582 50 PHE 89 HIS 98 -0.48360 51 ASP 90 LEU 97 -0.71121 52 ILE 91 GLY 95 -0.42596 53 ILE 91 ILE 96 -0.43261 54 ASP 92 ASP 94 -1.00075 55 ILE 96 ILE 114 -0.34566 56 LEU 97 THR 113 -0.51645 57 HIS 98 ILE 112 -0.54005 58 VAL 99 LYS 111 -0.48676 59 SER 100 GLU 109 -0.44744 60 SER 100 GLN 110 -0.54888 61 ALA 101 LYS 108 -0.35824 62 ALA 101 GLU 109 -0.34921 63 LYS 102 GLY 107 -1.05700 64 ASP 103 ASN 105 -0.53485 65 LYS 115 SER 117 -0.93469 66 LEU 120 GLU 124 -0.42508 67 ASN 121 ASP 123 -1.25714 68 ASN 121 GLU 124 -0.64262 69 GLU 122 GLU 124 -1.34070 70 GLU 122 ILE 125 -0.40961 71 ASP 123 ILE 125 -0.80538 72 ASP 123 GLN 126 -0.33405 73 GLU 124 GLN 126 -1.21372 74 GLU 124 LYS 127 -0.46452 75 ILE 125 LYS 127 -1.27594 76 ILE 125 MET 128 -0.48179 77 GLN 126 MET 128 -1.48684 78 GLN 126 VAL 129 -0.91737 79 LYS 127 VAL 129 -1.91478 80 LYS 127 ARG 130 -0.75036 81 MET 128 ARG 130 -1.01607 82 MET 128 ASP 131 -0.48978 83 VAL 129 ASP 131 -0.89836 84 ASP 131 GLU 133 -1.31803 85 ASP 131 ALA 134 -0.44900 86 ALA 132 ALA 134 -1.00688 87 ALA 132 ASN 135 -0.62281 88 GLU 133 ASN 135 -1.36532 89 ASN 135 GLU 137 -1.16226 90 ASN 135 ALA 138 -0.47165 91 ALA 136 ALA 138 -1.14669 92 ALA 136 ASP 139 -0.63671 93 GLU 137 ASP 139 -1.99528 94 GLU 137 ARG 140 -0.75602 95 ALA 138 ARG 140 -1.36379 96 ALA 138 LYS 141 -0.63962 97 ASP 139 LYS 141 -1.22645 98 ASP 139 PHE 142 -0.34018 99 ARG 140 PHE 142 -0.58228 100 ARG 140 GLU 143 -0.35465 101 LYS 141 GLU 143 -1.29918 102 LYS 141 GLU 144 -0.40050 103 PHE 142 GLU 144 -0.90984 104 PHE 142 LEU 145 -0.44041 105 GLU 143 LEU 145 -1.56328 106 GLU 143 VAL 146 -0.49646 107 GLU 144 VAL 146 -0.88790 108 GLU 144 GLN 147 -0.39869 109 LEU 145 GLN 147 -1.06146 110 VAL 146 THR 148 -0.63332 111 VAL 146 ARG 149 -0.37105 112 GLN 147 ARG 149 -1.04142 113 GLN 147 ASN 150 -0.47104 114 THR 148 ASN 150 -1.15694 115 THR 148 GLN 151 -0.38546 116 ARG 149 GLN 151 -1.49523 117 ARG 149 GLY 152 -0.55473 118 ASN 150 GLY 152 -1.03103 119 ASN 150 ASP 153 -0.34913 120 GLN 151 ASP 153 -1.14273 121 GLN 151 HIS 154 -0.58088 122 GLY 152 HIS 154 -2.14928 123 GLY 152 LEU 155 -0.77652 124 ASP 153 LEU 155 -1.21365 125 ASP 153 LEU 156 -0.50092 126 HIS 154 LEU 156 -0.91659 127 HIS 154 HIS 157 -0.43844 128 LEU 155 HIS 157 -0.86095 129 LEU 155 SER 158 -0.51540 130 LEU 156 SER 158 -1.05864 131 LEU 156 THR 159 -0.53069 132 HIS 157 THR 159 -1.00155 133 SER 158 ARG 160 -0.70846 134 SER 158 LYS 161 -0.43790 135 THR 159 LYS 161 -1.18083 136 THR 159 GLN 162 -0.31440 137 ARG 160 GLN 162 -0.63832 138 LYS 161 VAL 163 -0.93418 139 GLN 162 GLU 164 -0.63188 140 VAL 163 GLU 165 -1.01289 141 VAL 163 ALA 166 -0.49858 142 GLU 164 ALA 166 -1.64419 143 ALA 166 ASP 168 -1.07014 144 ALA 166 LYS 169 -0.46276 145 GLY 167 LYS 169 -0.69802 146 PRO 171 ASP 173 -1.20831 147 PRO 171 ASP 174 -0.61956 148 ALA 172 ASP 174 -1.27135 149 ALA 172 LYS 175 -0.41886 150 ASP 173 LYS 175 -0.79901 151 ASP 174 THR 176 -0.75171 152 LYS 175 ALA 177 -0.73462 153 LYS 175 ILE 178 -0.35487 154 THR 176 ILE 178 -0.84129 155 THR 176 GLU 179 -0.41806 156 ALA 177 GLU 179 -1.13693 157 ALA 177 SER 180 -0.59020 158 ILE 178 SER 180 -1.31722 159 ILE 178 ALA 181 -0.63487 160 GLU 179 ALA 181 -1.05035 161 GLU 179 LEU 182 -0.40333 162 SER 180 LEU 182 -0.99315 163 SER 180 THR 183 -0.38718 164 ALA 181 THR 183 -1.05745 165 ALA 181 ALA 184 -0.49484 166 LEU 182 ALA 184 -1.17647 167 LEU 182 LEU 185 -0.50460 168 THR 183 LEU 185 -1.13739 169 THR 183 GLU 186 -0.41615 170 ALA 184 GLU 186 -1.05929 171 ALA 184 THR 187 -0.47797 172 LEU 185 THR 187 -1.14907 173 LEU 185 ALA 188 -0.46070 174 GLU 186 ALA 188 -0.99495 175 GLU 186 LEU 189 -0.35353 176 THR 187 LEU 189 -1.16877 177 ALA 188 LYS 190 -0.84878 178 ASP 193 ALA 195 -1.06415 179 ASP 193 ALA 196 -0.38845 180 LYS 194 ALA 196 -1.04371 181 LYS 194 ILE 197 -0.56351 182 ALA 195 ILE 197 -1.31889 183 ALA 195 GLU 198 -0.70032 184 ALA 196 GLU 198 -1.38240 185 ALA 196 ALA 199 -0.32200 186 ILE 197 ALA 199 -0.62073 187 ILE 197 LYS 200 -0.35115 188 GLU 198 LYS 200 -1.13280 189 GLU 198 MET 201 -0.46371 190 ALA 199 MET 201 -1.20096 191 ALA 199 GLN 202 -0.64035 192 LYS 200 GLN 202 -2.02159 193 LYS 200 GLU 203 -0.56957 194 MET 201 GLU 203 -0.90659 195 MET 201 LEU 204 -0.39521 196 GLN 202 LEU 204 -1.12547 197 GLN 202 ALA 205 -0.56889 198 GLU 203 ALA 205 -1.18846 199 GLU 203 GLN 206 -0.40395 200 LEU 204 GLN 206 -1.03104 201 LEU 204 VAL 207 -0.45829 202 ALA 205 VAL 207 -0.74384 203 SER 208 LYS 210 -0.81792 204 SER 208 LEU 211 -0.32677 205 GLN 209 LEU 211 -0.75272 206 GLN 209 MET 212 -0.36679 207 LYS 210 MET 212 -1.38286 208 LYS 210 GLU 213 -0.52003 209 LEU 211 GLU 213 -1.23850 210 LEU 211 ILE 214 -0.62367 211 MET 212 ILE 214 -1.15544 212 MET 212 ALA 215 -0.50161 213 GLU 213 ALA 215 -0.89979 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.63045 2 VAL 7 THR 29 -0.65865 3 PRO 9 LYS 27 -0.42023 4 LEU 10 ALA 26 -0.47831 5 LEU 10 GLY 56 -0.39093 6 SER 11 ILE 25 -0.68895 7 SER 11 GLN 55 -1.25880 8 LEU 12 THR 23 -0.47756 9 LEU 12 LEU 54 -0.48392 10 GLY 13 VAL 53 -0.55119 11 GLU 15 GLY 19 -0.80123 12 THR 16 GLY 18 -1.49025 13 THR 16 LEU 221 -0.31809 14 VAL 20 ARG 60 -0.69199 15 ALA 26 ASN 28 -0.54826 16 PRO 32 ILE 91 -0.48210 17 THR 33 ASP 90 -0.51423 18 LYS 34 PHE 89 -0.41696 19 HIS 35 THR 88 -0.51102 20 SER 36 VAL 87 -0.61582 21 PHE 39 ARG 219 -0.89567 22 THR 41 ARG 80 -0.32649 23 GLU 43 ASN 45 -0.64988 24 GLU 43 PRO 79 -0.63742 25 ASP 44 ALA 78 -0.32254 26 SER 47 GLY 74 -0.40366 27 ALA 48 LEU 72 -0.52107 28 VAL 49 ASN 71 -0.39261 29 VAL 49 THR 223 -0.69194 30 SER 50 PHE 70 -0.65083 31 ILE 51 GLN 69 -0.67033 32 HIS 52 GLY 68 -0.75330 33 VAL 53 SER 66 -1.19036 34 LEU 54 LYS 65 -0.61357 35 ARG 60 ALA 62 -1.05449 36 ALA 61 ASP 63 -0.90873 37 PRO 79 GLY 81 -0.56932 38 ILE 85 ALA 101 -0.56904 39 PHE 89 HIS 98 -0.48360 40 ASP 90 LEU 97 -0.71121 41 ILE 91 ILE 96 -0.43261 42 ASP 92 ASP 94 -1.00075 43 ILE 96 ILE 114 -0.34566 44 LEU 97 THR 113 -0.51645 45 HIS 98 ILE 112 -0.54005 46 VAL 99 LYS 111 -0.48676 47 SER 100 GLN 110 -0.54888 48 ALA 101 LYS 108 -0.35824 49 LYS 102 GLY 107 -1.05700 50 ASP 103 ASN 105 -0.53485 51 LYS 115 SER 117 -0.93469 52 LEU 120 GLU 124 -0.42508 53 ASN 121 ASP 123 -1.25714 54 ASN 121 GLU 124 -0.64262 55 GLU 122 GLU 124 -1.34070 56 GLU 122 ILE 125 -0.40961 57 ASP 123 ILE 125 -0.80538 58 ASP 123 GLN 126 -0.33405 59 GLU 124 GLN 126 -1.21372 60 GLU 124 LYS 127 -0.46452 61 ILE 125 LYS 127 -1.27594 62 ILE 125 MET 128 -0.48179 63 GLN 126 MET 128 -1.48684 64 GLN 126 VAL 129 -0.91737 65 LYS 127 VAL 129 -1.91478 66 LYS 127 ARG 130 -0.75036 67 MET 128 ARG 130 -1.01607 68 MET 128 ASP 131 -0.48978 69 VAL 129 ASP 131 -0.89836 70 ASP 131 GLU 133 -1.31803 71 ASP 131 ALA 134 -0.44900 72 ALA 132 ALA 134 -1.00688 73 ALA 132 ASN 135 -0.62281 74 GLU 133 ASN 135 -1.36532 75 ASN 135 GLU 137 -1.16226 76 ASN 135 ALA 138 -0.47165 77 ALA 136 ALA 138 -1.14669 78 ALA 136 ASP 139 -0.63671 79 GLU 137 ASP 139 -1.99528 80 GLU 137 ARG 140 -0.75602 81 ALA 138 ARG 140 -1.36379 82 ALA 138 LYS 141 -0.63962 83 ASP 139 LYS 141 -1.22645 84 ASP 139 PHE 142 -0.34018 85 ARG 140 PHE 142 -0.58228 86 ARG 140 GLU 143 -0.35465 87 LYS 141 GLU 143 -1.29918 88 LYS 141 GLU 144 -0.40050 89 PHE 142 GLU 144 -0.90984 90 PHE 142 LEU 145 -0.44041 91 GLU 143 LEU 145 -1.56328 92 GLU 143 VAL 146 -0.49646 93 GLU 144 VAL 146 -0.88790 94 GLU 144 GLN 147 -0.39869 95 LEU 145 GLN 147 -1.06146 96 VAL 146 THR 148 -0.63332 97 VAL 146 ARG 149 -0.37105 98 GLN 147 ARG 149 -1.04142 99 GLN 147 ASN 150 -0.47104 100 THR 148 ASN 150 -1.15694 101 THR 148 GLN 151 -0.38546 102 ARG 149 GLN 151 -1.49523 103 ARG 149 GLY 152 -0.55473 104 ASN 150 GLY 152 -1.03103 105 ASN 150 ASP 153 -0.34913 106 GLN 151 ASP 153 -1.14273 107 GLN 151 HIS 154 -0.58088 108 GLY 152 HIS 154 -2.14928 109 GLY 152 LEU 155 -0.77652 110 ASP 153 LEU 155 -1.21365 111 ASP 153 LEU 156 -0.50092 112 HIS 154 LEU 156 -0.91659 113 HIS 154 HIS 157 -0.43844 114 LEU 155 HIS 157 -0.86095 115 LEU 155 SER 158 -0.51540 116 LEU 156 SER 158 -1.05864 117 LEU 156 THR 159 -0.53069 118 HIS 157 THR 159 -1.00155 119 SER 158 ARG 160 -0.70846 120 SER 158 LYS 161 -0.43790 121 THR 159 LYS 161 -1.18083 122 THR 159 GLN 162 -0.31440 123 ARG 160 GLN 162 -0.63832 124 LYS 161 VAL 163 -0.93418 125 GLN 162 GLU 164 -0.63188 126 VAL 163 GLU 165 -1.01289 127 VAL 163 ALA 166 -0.49858 128 GLU 164 ALA 166 -1.64419 129 ALA 166 ASP 168 -1.07014 130 ALA 166 LYS 169 -0.46276 131 GLY 167 LYS 169 -0.69802 132 PRO 171 ASP 173 -1.20831 133 PRO 171 ASP 174 -0.61956 134 ALA 172 ASP 174 -1.27135 135 ALA 172 LYS 175 -0.41886 136 ASP 173 LYS 175 -0.79901 137 ASP 174 THR 176 -0.75171 138 LYS 175 ALA 177 -0.73462 139 LYS 175 ILE 178 -0.35487 140 THR 176 ILE 178 -0.84129 141 THR 176 GLU 179 -0.41806 142 ALA 177 GLU 179 -1.13693 143 ALA 177 SER 180 -0.59020 144 ILE 178 SER 180 -1.31722 145 ILE 178 ALA 181 -0.63487 146 GLU 179 ALA 181 -1.05035 147 GLU 179 LEU 182 -0.40333 148 SER 180 LEU 182 -0.99315 149 SER 180 THR 183 -0.38718 150 ALA 181 THR 183 -1.05745 151 ALA 181 ALA 184 -0.49484 152 LEU 182 ALA 184 -1.17647 153 LEU 182 LEU 185 -0.50460 154 THR 183 LEU 185 -1.13739 155 THR 183 GLU 186 -0.41615 156 ALA 184 GLU 186 -1.05929 157 ALA 184 THR 187 -0.47797 158 LEU 185 THR 187 -1.14907 159 LEU 185 ALA 188 -0.46070 160 GLU 186 ALA 188 -0.99495 161 GLU 186 LEU 189 -0.35353 162 THR 187 LEU 189 -1.16877 163 ALA 188 LYS 190 -0.84878 164 ASP 193 ALA 195 -1.06415 165 ASP 193 ALA 196 -0.38845 166 LYS 194 ALA 196 -1.04371 167 LYS 194 ILE 197 -0.56351 168 ALA 195 ILE 197 -1.31889 169 ALA 195 GLU 198 -0.70032 170 ALA 196 GLU 198 -1.38240 171 ALA 196 ALA 199 -0.32200 172 ILE 197 ALA 199 -0.62073 173 ILE 197 LYS 200 -0.35115 174 GLU 198 LYS 200 -1.13280 175 GLU 198 MET 201 -0.46371 176 ALA 199 MET 201 -1.20096 177 ALA 199 GLN 202 -0.64035 178 LYS 200 GLN 202 -2.02159 179 LYS 200 GLU 203 -0.56957 180 MET 201 GLU 203 -0.90659 181 MET 201 LEU 204 -0.39521 182 GLN 202 LEU 204 -1.12547 183 GLN 202 ALA 205 -0.56889 184 GLU 203 ALA 205 -1.18846 185 GLU 203 GLN 206 -0.40395 186 LEU 204 GLN 206 -1.03104 187 LEU 204 VAL 207 -0.45829 188 ALA 205 VAL 207 -0.74384 189 SER 208 LYS 210 -0.81792 190 SER 208 LEU 211 -0.32677 191 GLN 209 LEU 211 -0.75272 192 GLN 209 MET 212 -0.36679 193 LYS 210 MET 212 -1.38286 194 LYS 210 GLU 213 -0.52003 195 LEU 211 GLU 213 -1.23850 196 LEU 211 ILE 214 -0.62367 197 MET 212 ILE 214 -1.15544 198 MET 212 ALA 215 -0.50161 199 GLU 213 ALA 215 -0.89979 Helix 1 121 132 Helix 2 135 148 Helix 3 149 160 Helix 4 174 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 47 52 72 67 antiparallel beta 5 88 91 98 95 antiparallel beta 6 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 32 37 92 87 beta 48 53 73 68 beta 89 92 99 96 beta 96 101 115 110 helix 122 133 helix 136 149 helix 150 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.401816173478435 1 roznica 0.399686142992325 1 roznica 0.397630265015365 1 roznica 0.395648479783544 1 roznica 0.393740493842586 1 roznica 0.391905774845774 1 roznica 0.390143553136352 1 roznica 0.388452829638510 1 roznica 0.386832389231927 1 roznica 0.385280818755653 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 220 47 GLU 15 LEU 221 48 THR 16 GLY 18 49 THR 16 GLY 19 50 THR 16 LEU 220 51 THR 16 LEU 221 52 MET 17 GLY 19 53 GLY 19 LYS 59 54 GLY 19 ARG 60 55 GLY 19 ALA 61 56 VAL 20 LYS 59 57 VAL 20 ARG 60 58 THR 23 ILE 25 59 ALA 26 ASN 28 60 LYS 27 THR 29 61 THR 30 PRO 32 62 ILE 31 ILE 91 63 ILE 31 ASP 92 64 PRO 32 ASP 90 65 PRO 32 ILE 91 66 PRO 32 ASP 92 67 THR 33 PHE 89 68 THR 33 ASP 90 69 LYS 34 THR 88 70 LYS 34 PHE 89 71 HIS 35 VAL 87 72 HIS 35 THR 88 73 SER 36 GLU 86 74 SER 36 VAL 87 75 GLN 37 GLU 86 76 VAL 38 ASN 218 77 VAL 38 ARG 219 78 PHE 39 PRO 83 79 PHE 39 GLN 84 80 PHE 39 ASN 218 81 PHE 39 ARG 219 82 PHE 39 LEU 220 83 SER 40 ARG 80 84 SER 40 GLY 81 85 SER 40 MET 82 86 SER 40 PRO 83 87 SER 40 ARG 219 88 SER 40 LEU 220 89 THR 41 GLU 43 90 THR 41 ARG 80 91 THR 41 LEU 220 92 THR 41 LEU 221 93 ALA 42 ARG 80 94 GLU 43 ASN 45 95 GLU 43 PRO 79 96 GLU 43 ARG 80 97 ASP 44 GLN 46 98 ASP 44 PRO 77 99 ASP 44 ALA 78 100 ASP 44 PRO 79 101 ASN 45 SER 47 102 ASN 45 PRO 77 103 GLN 46 ALA 48 104 SER 47 ASP 73 105 SER 47 GLY 74 106 SER 47 ILE 75 107 ALA 48 ASN 71 108 ALA 48 LEU 72 109 ALA 48 ASP 73 110 ALA 48 THR 223 111 VAL 49 PHE 70 112 VAL 49 ASN 71 113 VAL 49 LEU 72 114 VAL 49 LEU 222 115 VAL 49 THR 223 116 SER 50 GLN 69 117 SER 50 PHE 70 118 SER 50 ASN 71 119 ILE 51 GLY 68 120 ILE 51 GLN 69 121 HIS 52 SER 66 122 HIS 52 LEU 67 123 HIS 52 GLY 68 124 HIS 52 GLN 69 125 VAL 53 LYS 65 126 VAL 53 SER 66 127 VAL 53 LEU 67 128 LEU 54 ASN 64 129 LEU 54 LYS 65 130 LEU 54 SER 66 131 GLN 55 ASN 64 132 GLU 57 LYS 59 133 ARG 58 ARG 60 134 LYS 59 ALA 61 135 ARG 60 ALA 62 136 ARG 60 ASP 63 137 ALA 61 ASP 63 138 ALA 62 ASN 64 139 LYS 65 LEU 67 140 SER 66 GLY 68 141 LEU 72 GLY 74 142 ILE 75 PRO 77 143 ALA 78 ARG 80 144 PRO 79 GLY 81 145 ARG 80 MET 82 146 GLY 81 PRO 83 147 GLN 84 GLU 86 148 GLN 84 LYS 102 149 ILE 85 ALA 101 150 ILE 85 LYS 102 151 GLU 86 SER 100 152 GLU 86 ALA 101 153 VAL 87 SER 100 154 THR 88 HIS 98 155 THR 88 VAL 99 156 PHE 89 LEU 97 157 PHE 89 HIS 98 158 ASP 90 ILE 96 159 ASP 90 LEU 97 160 ILE 91 ALA 93 161 ILE 91 ASP 94 162 ILE 91 GLY 95 163 ILE 91 ILE 96 164 ILE 91 LEU 97 165 ASP 92 ASP 94 166 ASP 92 GLY 95 167 ALA 93 GLY 95 168 ASP 94 ILE 96 169 GLY 95 LYS 115 170 ILE 96 THR 113 171 ILE 96 ILE 114 172 ILE 96 LYS 115 173 LEU 97 ILE 112 174 LEU 97 THR 113 175 HIS 98 LYS 111 176 HIS 98 ILE 112 177 HIS 98 THR 113 178 VAL 99 GLN 110 179 VAL 99 LYS 111 180 SER 100 GLU 109 181 SER 100 GLN 110 182 ALA 101 LYS 108 183 ALA 101 GLU 109 184 LYS 102 LYS 104 185 LYS 102 ASN 105 186 LYS 102 SER 106 187 LYS 102 GLY 107 188 LYS 102 LYS 108 189 ASP 103 ASN 105 190 ASP 103 SER 106 191 LYS 104 SER 106 192 ASN 105 GLY 107 193 SER 106 LYS 108 194 ILE 114 ALA 116 195 ILE 114 SER 117 196 LYS 115 SER 117 197 ALA 116 SER 118 198 LEU 120 GLU 122 199 LEU 120 ASP 123 200 LEU 120 GLU 124 201 ASN 121 ASP 123 202 ASN 121 GLU 124 203 GLU 122 GLU 124 204 GLU 122 ILE 125 205 ASP 123 ILE 125 206 ASP 123 GLN 126 207 GLU 124 GLN 126 208 GLU 124 LYS 127 209 ILE 125 LYS 127 210 ILE 125 MET 128 211 ILE 125 VAL 129 212 GLN 126 MET 128 213 GLN 126 VAL 129 214 GLN 126 ARG 130 215 LYS 127 VAL 129 216 LYS 127 ARG 130 217 LYS 127 ASP 131 218 MET 128 ARG 130 219 MET 128 ASP 131 220 VAL 129 ASP 131 221 VAL 129 ALA 132 222 ARG 130 ALA 132 223 ARG 130 GLU 133 224 ASP 131 GLU 133 225 ASP 131 ALA 134 226 ASP 131 ASN 135 227 ALA 132 ALA 134 228 ALA 132 ASN 135 229 GLU 133 ASN 135 230 ALA 134 ALA 136 231 ASN 135 GLU 137 232 ASN 135 ALA 138 233 ALA 136 ALA 138 234 ALA 136 ASP 139 235 ALA 136 ARG 140 236 GLU 137 ASP 139 237 GLU 137 ARG 140 238 GLU 137 LYS 141 239 ALA 138 ARG 140 240 ALA 138 LYS 141 241 ALA 138 PHE 142 242 ASP 139 LYS 141 243 ASP 139 PHE 142 244 ASP 139 GLU 143 245 ARG 140 PHE 142 246 ARG 140 GLU 143 247 LYS 141 GLU 143 248 LYS 141 GLU 144 249 PHE 142 GLU 144 250 PHE 142 LEU 145 251 GLU 143 LEU 145 252 GLU 143 VAL 146 253 GLU 144 VAL 146 254 GLU 144 GLN 147 255 LEU 145 GLN 147 256 LEU 145 THR 148 257 LEU 145 ARG 149 258 VAL 146 THR 148 259 VAL 146 ARG 149 260 VAL 146 ASN 150 261 GLN 147 ARG 149 262 GLN 147 ASN 150 263 THR 148 ASN 150 264 THR 148 GLN 151 265 ARG 149 GLN 151 266 ARG 149 GLY 152 267 ASN 150 GLY 152 268 ASN 150 ASP 153 269 GLN 151 ASP 153 270 GLN 151 HIS 154 271 GLN 151 LEU 155 272 GLY 152 HIS 154 273 GLY 152 LEU 155 274 GLY 152 LEU 156 275 ASP 153 LEU 155 276 ASP 153 LEU 156 277 ASP 153 HIS 157 278 HIS 154 LEU 156 279 HIS 154 HIS 157 280 HIS 154 SER 158 281 LEU 155 HIS 157 282 LEU 155 SER 158 283 LEU 155 THR 159 284 LEU 156 SER 158 285 LEU 156 THR 159 286 HIS 157 THR 159 287 HIS 157 ARG 160 288 SER 158 ARG 160 289 SER 158 LYS 161 290 SER 158 GLN 162 291 THR 159 LYS 161 292 THR 159 GLN 162 293 ARG 160 GLN 162 294 ARG 160 VAL 163 295 LYS 161 VAL 163 296 LYS 161 GLU 164 297 GLN 162 GLU 164 298 GLN 162 GLU 165 299 VAL 163 GLU 165 300 VAL 163 ALA 166 301 GLU 164 ALA 166 302 GLU 165 GLY 167 303 ALA 166 ASP 168 304 ALA 166 LYS 169 305 GLY 167 LYS 169 306 ASP 168 LEU 170 307 LEU 170 ALA 172 308 LEU 170 ASP 173 309 LEU 170 ASP 174 310 PRO 171 ASP 173 311 PRO 171 ASP 174 312 PRO 171 LYS 175 313 ALA 172 ASP 174 314 ALA 172 LYS 175 315 ASP 173 LYS 175 316 ASP 173 THR 176 317 ASP 174 THR 176 318 ASP 174 ALA 177 319 LYS 175 ALA 177 320 LYS 175 ILE 178 321 THR 176 ILE 178 322 THR 176 GLU 179 323 ALA 177 GLU 179 324 ALA 177 SER 180 325 ALA 177 ALA 181 326 ILE 178 SER 180 327 ILE 178 ALA 181 328 ILE 178 LEU 182 329 GLU 179 ALA 181 330 GLU 179 LEU 182 331 SER 180 LEU 182 332 SER 180 THR 183 333 ALA 181 THR 183 334 ALA 181 ALA 184 335 ALA 181 LEU 185 336 LEU 182 ALA 184 337 LEU 182 LEU 185 338 THR 183 LEU 185 339 THR 183 GLU 186 340 ALA 184 GLU 186 341 ALA 184 THR 187 342 LEU 185 THR 187 343 LEU 185 ALA 188 344 GLU 186 ALA 188 345 GLU 186 LEU 189 346 THR 187 LEU 189 347 THR 187 LYS 190 348 ALA 188 LYS 190 349 LEU 189 GLY 191 350 GLY 191 ASP 193 351 GLU 192 LYS 194 352 ASP 193 ALA 195 353 ASP 193 ALA 196 354 LYS 194 ALA 196 355 LYS 194 ILE 197 356 LYS 194 GLU 198 357 ALA 195 ILE 197 358 ALA 195 GLU 198 359 ALA 196 GLU 198 360 ALA 196 ALA 199 361 ILE 197 ALA 199 362 ILE 197 LYS 200 363 GLU 198 LYS 200 364 GLU 198 MET 201 365 ALA 199 MET 201 366 ALA 199 GLN 202 367 LYS 200 GLN 202 368 LYS 200 GLU 203 369 MET 201 GLU 203 370 MET 201 LEU 204 371 MET 201 ALA 205 372 GLN 202 LEU 204 373 GLN 202 ALA 205 374 GLU 203 ALA 205 375 GLU 203 GLN 206 376 LEU 204 GLN 206 377 LEU 204 VAL 207 378 ALA 205 VAL 207 379 ALA 205 SER 208 380 GLN 206 SER 208 381 VAL 207 GLN 209 382 SER 208 LYS 210 383 SER 208 LEU 211 384 GLN 209 LEU 211 385 GLN 209 MET 212 386 LYS 210 MET 212 387 LYS 210 GLU 213 388 LYS 210 ILE 214 389 LEU 211 GLU 213 390 LEU 211 ILE 214 391 LEU 211 ALA 215 392 MET 212 ILE 214 393 MET 212 ALA 215 394 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -209.428082404137 VDW energy between peptide-group centers: -395.085797216762 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.61193 2 VAL 7 ASN 28 -0.65007 3 VAL 7 THR 29 -0.65394 4 THR 8 LYS 27 -0.35180 5 PRO 9 LYS 27 -0.43087 6 LEU 10 ALA 26 -0.47426 7 LEU 10 GLN 55 -0.58708 8 LEU 10 GLY 56 -0.36644 9 SER 11 ILE 25 -0.70466 10 SER 11 GLN 55 -1.15299 11 LEU 12 THR 23 -0.48139 12 LEU 12 LEU 24 -0.46420 13 LEU 12 LEU 54 -0.50348 14 GLY 13 VAL 53 -0.54067 15 GLU 15 GLY 19 -0.81972 16 GLU 15 VAL 20 -0.83649 17 THR 16 GLY 18 -1.44430 18 THR 16 LEU 221 -0.32053 19 GLY 19 ARG 60 -0.61513 20 VAL 20 LYS 59 -0.45724 21 VAL 20 ARG 60 -0.68319 22 ALA 26 ASN 28 -0.52518 23 PRO 32 ILE 91 -0.48390 24 THR 33 ASP 90 -0.50656 25 LYS 34 THR 88 -0.31889 26 LYS 34 PHE 89 -0.42819 27 HIS 35 THR 88 -0.51986 28 SER 36 VAL 87 -0.57654 29 PHE 39 ARG 219 -0.90174 30 THR 41 ARG 80 -0.32652 31 GLU 43 ASN 45 -0.69299 32 GLU 43 PRO 79 -0.52260 33 ASP 44 ALA 78 -0.32222 34 SER 47 ASP 73 -0.33693 35 SER 47 GLY 74 -0.38623 36 ALA 48 LEU 72 -0.47012 37 VAL 49 ASN 71 -0.37066 38 VAL 49 THR 223 -0.68679 39 SER 50 PHE 70 -0.70506 40 ILE 51 GLN 69 -0.70110 41 HIS 52 GLY 68 -0.73697 42 VAL 53 SER 66 -1.16864 43 LEU 54 ASN 64 -0.41751 44 LEU 54 LYS 65 -0.60450 45 ARG 60 ALA 62 -1.03688 46 ALA 61 ASP 63 -0.89755 47 PRO 79 GLY 81 -0.56060 48 ILE 85 ALA 101 -0.59899 49 GLU 86 ALA 101 -0.30273 50 PHE 89 HIS 98 -0.46401 51 ASP 90 LEU 97 -0.72466 52 ILE 91 GLY 95 -0.42936 53 ILE 91 ILE 96 -0.42680 54 ASP 92 ASP 94 -0.96528 55 ILE 96 ILE 114 -0.34695 56 LEU 97 THR 113 -0.52167 57 HIS 98 ILE 112 -0.53395 58 VAL 99 LYS 111 -0.46806 59 SER 100 GLU 109 -0.46252 60 SER 100 GLN 110 -0.52796 61 ALA 101 LYS 108 -0.40599 62 ALA 101 GLU 109 -0.31363 63 LYS 102 GLY 107 -1.03578 64 LYS 102 LYS 108 -0.30259 65 ASP 103 ASN 105 -0.54947 66 LYS 115 SER 117 -0.93114 67 LEU 120 GLU 124 -0.40768 68 ASN 121 ASP 123 -1.18075 69 ASN 121 GLU 124 -0.55397 70 GLU 122 GLU 124 -1.14164 71 GLU 122 ILE 125 -0.41475 72 ASP 123 ILE 125 -0.93880 73 ASP 123 GLN 126 -0.38043 74 GLU 124 GLN 126 -1.31841 75 GLU 124 LYS 127 -0.47348 76 ILE 125 LYS 127 -1.14198 77 ILE 125 MET 128 -0.44334 78 GLN 126 MET 128 -1.28491 79 GLN 126 VAL 129 -0.79683 80 LYS 127 VAL 129 -1.84075 81 LYS 127 ARG 130 -0.73933 82 MET 128 ARG 130 -1.03369 83 MET 128 ASP 131 -0.49180 84 VAL 129 ASP 131 -0.86500 85 ARG 130 ALA 132 -0.50050 86 ASP 131 GLU 133 -1.34102 87 ASP 131 ALA 134 -0.45355 88 ALA 132 ALA 134 -0.98012 89 ALA 132 ASN 135 -0.55920 90 GLU 133 ASN 135 -1.15587 91 ASN 135 GLU 137 -1.20879 92 ASN 135 ALA 138 -0.48594 93 ALA 136 ALA 138 -1.10562 94 ALA 136 ASP 139 -0.59196 95 GLU 137 ASP 139 -1.71879 96 GLU 137 ARG 140 -0.67770 97 ALA 138 ARG 140 -1.37113 98 ALA 138 LYS 141 -0.62247 99 ASP 139 LYS 141 -1.21757 100 ASP 139 PHE 142 -0.39389 101 ARG 140 PHE 142 -0.66485 102 ARG 140 GLU 143 -0.38565 103 LYS 141 GLU 143 -1.30550 104 LYS 141 GLU 144 -0.39371 105 PHE 142 GLU 144 -0.86725 106 PHE 142 LEU 145 -0.40818 107 GLU 143 LEU 145 -1.35092 108 GLU 143 VAL 146 -0.45604 109 GLU 144 VAL 146 -0.93039 110 GLU 144 GLN 147 -0.39868 111 LEU 145 GLN 147 -1.02493 112 LEU 145 THR 148 -0.33885 113 VAL 146 THR 148 -0.70508 114 VAL 146 ARG 149 -0.40471 115 GLN 147 ARG 149 -1.04699 116 GLN 147 ASN 150 -0.46393 117 THR 148 ASN 150 -1.06769 118 THR 148 GLN 151 -0.35417 119 ARG 149 GLN 151 -1.22340 120 ARG 149 GLY 152 -0.48929 121 ASN 150 GLY 152 -1.02023 122 ASN 150 ASP 153 -0.35931 123 GLN 151 ASP 153 -1.20374 124 GLN 151 HIS 154 -0.61073 125 GLY 152 HIS 154 -2.13579 126 GLY 152 LEU 155 -0.78737 127 ASP 153 LEU 155 -1.20575 128 ASP 153 LEU 156 -0.50072 129 HIS 154 LEU 156 -0.93211 130 HIS 154 HIS 157 -0.44552 131 LEU 155 HIS 157 -0.86516 132 LEU 155 SER 158 -0.50882 133 LEU 156 SER 158 -1.02104 134 LEU 156 THR 159 -0.51569 135 HIS 157 THR 159 -1.01037 136 SER 158 ARG 160 -0.76190 137 SER 158 LYS 161 -0.45329 138 THR 159 LYS 161 -1.17879 139 THR 159 GLN 162 -0.30420 140 ARG 160 GLN 162 -0.60682 141 LYS 161 VAL 163 -0.95989 142 GLN 162 GLU 164 -0.74265 143 GLN 162 GLU 165 -0.31015 144 VAL 163 GLU 165 -1.06558 145 VAL 163 ALA 166 -0.48147 146 GLU 164 ALA 166 -1.34702 147 ALA 166 ASP 168 -1.07366 148 ALA 166 LYS 169 -0.46127 149 GLY 167 LYS 169 -0.68802 150 PRO 171 ASP 173 -1.19757 151 PRO 171 ASP 174 -0.61732 152 ALA 172 ASP 174 -1.27935 153 ALA 172 LYS 175 -0.43130 154 ASP 173 LYS 175 -0.82252 155 ASP 174 THR 176 -0.72635 156 LYS 175 ALA 177 -0.74895 157 LYS 175 ILE 178 -0.35748 158 THR 176 ILE 178 -0.85726 159 THR 176 GLU 179 -0.40945 160 ALA 177 GLU 179 -1.10292 161 ALA 177 SER 180 -0.58323 162 ILE 178 SER 180 -1.32107 163 ILE 178 ALA 181 -0.63350 164 GLU 179 ALA 181 -1.07295 165 GLU 179 LEU 182 -0.41075 166 SER 180 LEU 182 -0.98042 167 SER 180 THR 183 -0.38790 168 ALA 181 THR 183 -1.04192 169 ALA 181 ALA 184 -0.49378 170 LEU 182 ALA 184 -1.18142 171 LEU 182 LEU 185 -0.50648 172 THR 183 LEU 185 -1.13026 173 THR 183 GLU 186 -0.41203 174 ALA 184 GLU 186 -1.04474 175 ALA 184 THR 187 -0.47637 176 LEU 185 THR 187 -1.15262 177 LEU 185 ALA 188 -0.47076 178 GLU 186 ALA 188 -1.02706 179 GLU 186 LEU 189 -0.35518 180 THR 187 LEU 189 -1.14585 181 ALA 188 LYS 190 -0.82849 182 ASP 193 ALA 195 -1.07074 183 ASP 193 ALA 196 -0.39512 184 LYS 194 ALA 196 -1.07947 185 LYS 194 ILE 197 -0.56395 186 ALA 195 ILE 197 -1.29490 187 ALA 195 GLU 198 -0.68216 188 ALA 196 GLU 198 -1.35104 189 ALA 196 ALA 199 -0.33049 190 ILE 197 ALA 199 -0.65116 191 ILE 197 LYS 200 -0.36848 192 GLU 198 LYS 200 -1.17368 193 GLU 198 MET 201 -0.47342 194 ALA 199 MET 201 -1.17458 195 ALA 199 GLN 202 -0.61358 196 LYS 200 GLN 202 -1.96345 197 LYS 200 GLU 203 -0.55201 198 MET 201 GLU 203 -0.90573 199 MET 201 LEU 204 -0.40220 200 GLN 202 LEU 204 -1.17094 201 GLN 202 ALA 205 -0.57617 202 GLU 203 ALA 205 -1.16916 203 GLU 203 GLN 206 -0.39712 204 LEU 204 GLN 206 -0.99848 205 LEU 204 VAL 207 -0.44799 206 ALA 205 VAL 207 -0.74640 207 SER 208 LYS 210 -0.82610 208 SER 208 LEU 211 -0.33758 209 GLN 209 LEU 211 -0.77231 210 GLN 209 MET 212 -0.36884 211 LYS 210 MET 212 -1.33827 212 LYS 210 GLU 213 -0.50879 213 LEU 211 GLU 213 -1.21877 214 LEU 211 ILE 214 -0.60969 215 MET 212 ILE 214 -1.13279 216 MET 212 ALA 215 -0.50751 217 GLU 213 ALA 215 -0.93060 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.61193 2 VAL 7 THR 29 -0.65394 3 PRO 9 LYS 27 -0.43087 4 LEU 10 ALA 26 -0.47426 5 LEU 10 GLY 56 -0.36644 6 SER 11 ILE 25 -0.70466 7 SER 11 GLN 55 -1.15299 8 LEU 12 THR 23 -0.48139 9 LEU 12 LEU 54 -0.50348 10 GLY 13 VAL 53 -0.54067 11 GLU 15 VAL 20 -0.83649 12 THR 16 GLY 18 -1.44430 13 THR 16 LEU 221 -0.32053 14 VAL 20 ARG 60 -0.68319 15 ALA 26 ASN 28 -0.52518 16 PRO 32 ILE 91 -0.48390 17 THR 33 ASP 90 -0.50656 18 LYS 34 PHE 89 -0.42819 19 HIS 35 THR 88 -0.51986 20 SER 36 VAL 87 -0.57654 21 PHE 39 ARG 219 -0.90174 22 THR 41 ARG 80 -0.32652 23 GLU 43 ASN 45 -0.69299 24 GLU 43 PRO 79 -0.52260 25 ASP 44 ALA 78 -0.32222 26 SER 47 GLY 74 -0.38623 27 ALA 48 LEU 72 -0.47012 28 VAL 49 ASN 71 -0.37066 29 VAL 49 THR 223 -0.68679 30 SER 50 PHE 70 -0.70506 31 ILE 51 GLN 69 -0.70110 32 HIS 52 GLY 68 -0.73697 33 VAL 53 SER 66 -1.16864 34 LEU 54 LYS 65 -0.60450 35 ARG 60 ALA 62 -1.03688 36 ALA 61 ASP 63 -0.89755 37 PRO 79 GLY 81 -0.56060 38 ILE 85 ALA 101 -0.59899 39 PHE 89 HIS 98 -0.46401 40 ASP 90 LEU 97 -0.72466 41 ILE 91 GLY 95 -0.42936 42 ASP 92 ASP 94 -0.96528 43 ILE 96 ILE 114 -0.34695 44 LEU 97 THR 113 -0.52167 45 HIS 98 ILE 112 -0.53395 46 VAL 99 LYS 111 -0.46806 47 SER 100 GLN 110 -0.52796 48 ALA 101 LYS 108 -0.40599 49 LYS 102 GLY 107 -1.03578 50 ASP 103 ASN 105 -0.54947 51 LYS 115 SER 117 -0.93114 52 LEU 120 GLU 124 -0.40768 53 ASN 121 ASP 123 -1.18075 54 ASN 121 GLU 124 -0.55397 55 GLU 122 GLU 124 -1.14164 56 GLU 122 ILE 125 -0.41475 57 ASP 123 ILE 125 -0.93880 58 ASP 123 GLN 126 -0.38043 59 GLU 124 GLN 126 -1.31841 60 GLU 124 LYS 127 -0.47348 61 ILE 125 LYS 127 -1.14198 62 ILE 125 MET 128 -0.44334 63 GLN 126 MET 128 -1.28491 64 GLN 126 VAL 129 -0.79683 65 LYS 127 VAL 129 -1.84075 66 LYS 127 ARG 130 -0.73933 67 MET 128 ARG 130 -1.03369 68 MET 128 ASP 131 -0.49180 69 VAL 129 ASP 131 -0.86500 70 ARG 130 ALA 132 -0.50050 71 ASP 131 GLU 133 -1.34102 72 ASP 131 ALA 134 -0.45355 73 ALA 132 ALA 134 -0.98012 74 ALA 132 ASN 135 -0.55920 75 GLU 133 ASN 135 -1.15587 76 ASN 135 GLU 137 -1.20879 77 ASN 135 ALA 138 -0.48594 78 ALA 136 ALA 138 -1.10562 79 ALA 136 ASP 139 -0.59196 80 GLU 137 ASP 139 -1.71879 81 GLU 137 ARG 140 -0.67770 82 ALA 138 ARG 140 -1.37113 83 ALA 138 LYS 141 -0.62247 84 ASP 139 LYS 141 -1.21757 85 ASP 139 PHE 142 -0.39389 86 ARG 140 PHE 142 -0.66485 87 ARG 140 GLU 143 -0.38565 88 LYS 141 GLU 143 -1.30550 89 LYS 141 GLU 144 -0.39371 90 PHE 142 GLU 144 -0.86725 91 PHE 142 LEU 145 -0.40818 92 GLU 143 LEU 145 -1.35092 93 GLU 143 VAL 146 -0.45604 94 GLU 144 VAL 146 -0.93039 95 GLU 144 GLN 147 -0.39868 96 LEU 145 GLN 147 -1.02493 97 LEU 145 THR 148 -0.33885 98 VAL 146 THR 148 -0.70508 99 VAL 146 ARG 149 -0.40471 100 GLN 147 ARG 149 -1.04699 101 GLN 147 ASN 150 -0.46393 102 THR 148 ASN 150 -1.06769 103 THR 148 GLN 151 -0.35417 104 ARG 149 GLN 151 -1.22340 105 ARG 149 GLY 152 -0.48929 106 ASN 150 GLY 152 -1.02023 107 ASN 150 ASP 153 -0.35931 108 GLN 151 ASP 153 -1.20374 109 GLN 151 HIS 154 -0.61073 110 GLY 152 HIS 154 -2.13579 111 GLY 152 LEU 155 -0.78737 112 ASP 153 LEU 155 -1.20575 113 ASP 153 LEU 156 -0.50072 114 HIS 154 LEU 156 -0.93211 115 HIS 154 HIS 157 -0.44552 116 LEU 155 HIS 157 -0.86516 117 LEU 155 SER 158 -0.50882 118 LEU 156 SER 158 -1.02104 119 LEU 156 THR 159 -0.51569 120 HIS 157 THR 159 -1.01037 121 SER 158 ARG 160 -0.76190 122 SER 158 LYS 161 -0.45329 123 THR 159 LYS 161 -1.17879 124 THR 159 GLN 162 -0.30420 125 ARG 160 GLN 162 -0.60682 126 LYS 161 VAL 163 -0.95989 127 GLN 162 GLU 164 -0.74265 128 GLN 162 GLU 165 -0.31015 129 VAL 163 GLU 165 -1.06558 130 VAL 163 ALA 166 -0.48147 131 GLU 164 ALA 166 -1.34702 132 ALA 166 ASP 168 -1.07366 133 ALA 166 LYS 169 -0.46127 134 GLY 167 LYS 169 -0.68802 135 PRO 171 ASP 173 -1.19757 136 PRO 171 ASP 174 -0.61732 137 ALA 172 ASP 174 -1.27935 138 ALA 172 LYS 175 -0.43130 139 ASP 173 LYS 175 -0.82252 140 ASP 174 THR 176 -0.72635 141 LYS 175 ALA 177 -0.74895 142 LYS 175 ILE 178 -0.35748 143 THR 176 ILE 178 -0.85726 144 THR 176 GLU 179 -0.40945 145 ALA 177 GLU 179 -1.10292 146 ALA 177 SER 180 -0.58323 147 ILE 178 SER 180 -1.32107 148 ILE 178 ALA 181 -0.63350 149 GLU 179 ALA 181 -1.07295 150 GLU 179 LEU 182 -0.41075 151 SER 180 LEU 182 -0.98042 152 SER 180 THR 183 -0.38790 153 ALA 181 THR 183 -1.04192 154 ALA 181 ALA 184 -0.49378 155 LEU 182 ALA 184 -1.18142 156 LEU 182 LEU 185 -0.50648 157 THR 183 LEU 185 -1.13026 158 THR 183 GLU 186 -0.41203 159 ALA 184 GLU 186 -1.04474 160 ALA 184 THR 187 -0.47637 161 LEU 185 THR 187 -1.15262 162 LEU 185 ALA 188 -0.47076 163 GLU 186 ALA 188 -1.02706 164 GLU 186 LEU 189 -0.35518 165 THR 187 LEU 189 -1.14585 166 ALA 188 LYS 190 -0.82849 167 ASP 193 ALA 195 -1.07074 168 ASP 193 ALA 196 -0.39512 169 LYS 194 ALA 196 -1.07947 170 LYS 194 ILE 197 -0.56395 171 ALA 195 ILE 197 -1.29490 172 ALA 195 GLU 198 -0.68216 173 ALA 196 GLU 198 -1.35104 174 ALA 196 ALA 199 -0.33049 175 ILE 197 ALA 199 -0.65116 176 ILE 197 LYS 200 -0.36848 177 GLU 198 LYS 200 -1.17368 178 GLU 198 MET 201 -0.47342 179 ALA 199 MET 201 -1.17458 180 ALA 199 GLN 202 -0.61358 181 LYS 200 GLN 202 -1.96345 182 LYS 200 GLU 203 -0.55201 183 MET 201 GLU 203 -0.90573 184 MET 201 LEU 204 -0.40220 185 GLN 202 LEU 204 -1.17094 186 GLN 202 ALA 205 -0.57617 187 GLU 203 ALA 205 -1.16916 188 GLU 203 GLN 206 -0.39712 189 LEU 204 GLN 206 -0.99848 190 LEU 204 VAL 207 -0.44799 191 ALA 205 VAL 207 -0.74640 192 SER 208 LYS 210 -0.82610 193 SER 208 LEU 211 -0.33758 194 GLN 209 LEU 211 -0.77231 195 GLN 209 MET 212 -0.36884 196 LYS 210 MET 212 -1.33827 197 LYS 210 GLU 213 -0.50879 198 LEU 211 GLU 213 -1.21877 199 LEU 211 ILE 214 -0.60969 200 MET 212 ILE 214 -1.13279 201 MET 212 ALA 215 -0.50751 202 GLU 213 ALA 215 -0.93060 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 47 52 72 67 antiparallel beta 5 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 32 37 92 87 beta 48 53 73 68 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.383794903639058 1 roznica 0.382374538415196 1 roznica 0.381017861045275 1 roznica 0.379722914980545 1 roznica 0.378487679931274 1 roznica 0.377310104085516 1 roznica 0.376188137310051 1 roznica 0.375119763860601 1 roznica 0.374103032788262 1 roznica 0.373136085281083 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 LEU 24 19 SER 11 ILE 25 20 SER 11 ALA 26 21 SER 11 LEU 54 22 SER 11 GLN 55 23 SER 11 GLY 56 24 LEU 12 THR 22 25 LEU 12 THR 23 26 LEU 12 LEU 24 27 LEU 12 VAL 53 28 LEU 12 LEU 54 29 LEU 12 GLN 55 30 GLY 13 MET 21 31 GLY 13 THR 22 32 GLY 13 THR 23 33 GLY 13 HIS 52 34 GLY 13 VAL 53 35 GLY 13 LEU 54 36 ILE 14 VAL 20 37 ILE 14 MET 21 38 ILE 14 ILE 51 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 PRO 32 ASP 92 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 VAL 38 ARG 219 76 PHE 39 PRO 83 77 PHE 39 GLN 84 78 PHE 39 ASN 218 79 PHE 39 ARG 219 80 PHE 39 LEU 220 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 ASN 45 PRO 77 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 72 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 SER 50 ASN 71 116 ILE 51 GLY 68 117 ILE 51 GLN 69 118 HIS 52 SER 66 119 HIS 52 LEU 67 120 HIS 52 GLY 68 121 HIS 52 GLN 69 122 VAL 53 LYS 65 123 VAL 53 SER 66 124 VAL 53 LEU 67 125 LEU 54 ASN 64 126 LEU 54 LYS 65 127 LEU 54 SER 66 128 GLN 55 ASN 64 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 LEU 72 GLY 74 139 ILE 75 PRO 77 140 ALA 78 ARG 80 141 PRO 79 GLY 81 142 ARG 80 MET 82 143 GLY 81 PRO 83 144 ILE 85 ALA 101 145 ILE 85 LYS 102 146 GLU 86 SER 100 147 GLU 86 ALA 101 148 VAL 87 VAL 99 149 VAL 87 SER 100 150 THR 88 HIS 98 151 THR 88 VAL 99 152 PHE 89 LEU 97 153 PHE 89 HIS 98 154 ASP 90 ILE 96 155 ASP 90 LEU 97 156 ILE 91 ALA 93 157 ILE 91 ASP 94 158 ILE 91 GLY 95 159 ILE 91 ILE 96 160 ILE 91 LEU 97 161 ASP 92 ASP 94 162 ASP 92 GLY 95 163 ALA 93 GLY 95 164 ASP 94 ILE 96 165 GLY 95 LYS 115 166 ILE 96 THR 113 167 ILE 96 ILE 114 168 ILE 96 LYS 115 169 LEU 97 ILE 112 170 LEU 97 THR 113 171 HIS 98 LYS 111 172 HIS 98 ILE 112 173 HIS 98 THR 113 174 VAL 99 GLN 110 175 VAL 99 LYS 111 176 SER 100 GLU 109 177 SER 100 GLN 110 178 ALA 101 LYS 108 179 ALA 101 GLU 109 180 LYS 102 LYS 104 181 LYS 102 ASN 105 182 LYS 102 SER 106 183 LYS 102 GLY 107 184 LYS 102 LYS 108 185 ASP 103 ASN 105 186 ASP 103 SER 106 187 ASP 103 GLY 107 188 LYS 104 SER 106 189 ASN 105 GLY 107 190 SER 106 LYS 108 191 ILE 114 ALA 116 192 ILE 114 SER 117 193 LYS 115 SER 117 194 ALA 116 SER 118 195 LEU 120 GLU 122 196 LEU 120 ASP 123 197 LEU 120 GLU 124 198 ASN 121 ASP 123 199 ASN 121 GLU 124 200 GLU 122 GLU 124 201 GLU 122 ILE 125 202 ASP 123 ILE 125 203 ASP 123 GLN 126 204 GLU 124 GLN 126 205 GLU 124 LYS 127 206 ILE 125 LYS 127 207 ILE 125 MET 128 208 GLN 126 MET 128 209 GLN 126 VAL 129 210 GLN 126 ARG 130 211 LYS 127 VAL 129 212 LYS 127 ARG 130 213 LYS 127 ASP 131 214 MET 128 ARG 130 215 MET 128 ASP 131 216 VAL 129 ASP 131 217 VAL 129 ALA 132 218 ARG 130 ALA 132 219 ARG 130 GLU 133 220 ASP 131 GLU 133 221 ASP 131 ALA 134 222 ASP 131 ASN 135 223 ALA 132 ALA 134 224 ALA 132 ASN 135 225 GLU 133 ASN 135 226 ALA 134 ALA 136 227 ASN 135 GLU 137 228 ASN 135 ALA 138 229 ALA 136 ALA 138 230 ALA 136 ASP 139 231 ALA 136 ARG 140 232 GLU 137 ASP 139 233 GLU 137 ARG 140 234 ALA 138 ARG 140 235 ALA 138 LYS 141 236 ALA 138 PHE 142 237 ASP 139 LYS 141 238 ASP 139 PHE 142 239 ASP 139 GLU 143 240 ARG 140 PHE 142 241 ARG 140 GLU 143 242 LYS 141 GLU 143 243 LYS 141 GLU 144 244 PHE 142 GLU 144 245 PHE 142 LEU 145 246 GLU 143 LEU 145 247 GLU 143 VAL 146 248 GLU 144 VAL 146 249 GLU 144 GLN 147 250 LEU 145 GLN 147 251 LEU 145 THR 148 252 LEU 145 ARG 149 253 VAL 146 THR 148 254 VAL 146 ARG 149 255 VAL 146 ASN 150 256 GLN 147 ARG 149 257 GLN 147 ASN 150 258 THR 148 ASN 150 259 THR 148 GLN 151 260 ARG 149 GLN 151 261 ARG 149 GLY 152 262 ASN 150 GLY 152 263 ASN 150 ASP 153 264 GLN 151 ASP 153 265 GLN 151 HIS 154 266 GLN 151 LEU 155 267 GLY 152 HIS 154 268 GLY 152 LEU 155 269 GLY 152 LEU 156 270 ASP 153 LEU 155 271 ASP 153 LEU 156 272 ASP 153 HIS 157 273 HIS 154 LEU 156 274 HIS 154 HIS 157 275 HIS 154 SER 158 276 LEU 155 HIS 157 277 LEU 155 SER 158 278 LEU 155 THR 159 279 LEU 156 SER 158 280 LEU 156 THR 159 281 HIS 157 THR 159 282 HIS 157 ARG 160 283 SER 158 ARG 160 284 SER 158 LYS 161 285 THR 159 LYS 161 286 THR 159 GLN 162 287 ARG 160 GLN 162 288 ARG 160 VAL 163 289 LYS 161 VAL 163 290 LYS 161 GLU 164 291 GLN 162 GLU 164 292 GLN 162 GLU 165 293 VAL 163 GLU 165 294 VAL 163 ALA 166 295 GLU 164 ALA 166 296 GLU 165 GLY 167 297 ALA 166 ASP 168 298 ALA 166 LYS 169 299 GLY 167 LYS 169 300 ASP 168 LEU 170 301 LEU 170 ALA 172 302 LEU 170 ASP 173 303 LEU 170 ASP 174 304 PRO 171 ASP 173 305 PRO 171 ASP 174 306 PRO 171 LYS 175 307 ALA 172 ASP 174 308 ALA 172 LYS 175 309 ASP 173 LYS 175 310 ASP 173 THR 176 311 ASP 174 THR 176 312 ASP 174 ALA 177 313 LYS 175 ALA 177 314 LYS 175 ILE 178 315 THR 176 ILE 178 316 THR 176 GLU 179 317 ALA 177 GLU 179 318 ALA 177 SER 180 319 ALA 177 ALA 181 320 ILE 178 SER 180 321 ILE 178 ALA 181 322 ILE 178 LEU 182 323 GLU 179 ALA 181 324 GLU 179 LEU 182 325 SER 180 LEU 182 326 SER 180 THR 183 327 ALA 181 THR 183 328 ALA 181 ALA 184 329 ALA 181 LEU 185 330 LEU 182 ALA 184 331 LEU 182 LEU 185 332 THR 183 LEU 185 333 THR 183 GLU 186 334 ALA 184 GLU 186 335 ALA 184 THR 187 336 ALA 184 ALA 188 337 LEU 185 THR 187 338 LEU 185 ALA 188 339 GLU 186 ALA 188 340 GLU 186 LEU 189 341 THR 187 LEU 189 342 THR 187 LYS 190 343 ALA 188 LYS 190 344 LEU 189 GLY 191 345 GLY 191 ASP 193 346 GLU 192 LYS 194 347 ASP 193 ALA 195 348 ASP 193 ALA 196 349 LYS 194 ALA 196 350 LYS 194 ILE 197 351 LYS 194 GLU 198 352 ALA 195 ILE 197 353 ALA 195 GLU 198 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 ILE 197 MET 201 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 MET 201 GLU 203 366 MET 201 LEU 204 367 GLN 202 LEU 204 368 GLN 202 ALA 205 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -208.100080086701 VDW energy between peptide-group centers: -398.381258075042 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.59400 2 VAL 7 ASN 28 -0.66541 3 VAL 7 THR 29 -0.65005 4 THR 8 LYS 27 -0.35676 5 PRO 9 LYS 27 -0.44069 6 LEU 10 ALA 26 -0.47058 7 LEU 10 GLN 55 -0.54716 8 LEU 10 GLY 56 -0.34359 9 SER 11 ILE 25 -0.72403 10 SER 11 GLN 55 -1.06649 11 LEU 12 THR 23 -0.48381 12 LEU 12 LEU 24 -0.46666 13 LEU 12 LEU 54 -0.52242 14 GLY 13 VAL 53 -0.51740 15 GLU 15 GLY 19 -0.79710 16 GLU 15 VAL 20 -0.93103 17 THR 16 GLY 18 -1.46862 18 THR 16 LEU 221 -0.31355 19 GLY 19 ARG 60 -0.62075 20 VAL 20 LYS 59 -0.44941 21 VAL 20 ARG 60 -0.67535 22 ALA 26 ASN 28 -0.50222 23 PRO 32 ILE 91 -0.48181 24 THR 33 ASP 90 -0.49968 25 LYS 34 THR 88 -0.31289 26 LYS 34 PHE 89 -0.43855 27 HIS 35 THR 88 -0.52310 28 SER 36 VAL 87 -0.54713 29 PHE 39 ARG 219 -0.90594 30 THR 41 ARG 80 -0.32742 31 GLU 43 ASN 45 -0.72820 32 GLU 43 PRO 79 -0.44779 33 ASP 44 ALA 78 -0.32101 34 SER 47 ASP 73 -0.33925 35 SER 47 GLY 74 -0.36978 36 ALA 48 LEU 72 -0.42720 37 VAL 49 ASN 71 -0.35183 38 VAL 49 THR 223 -0.68080 39 SER 50 PHE 70 -0.74989 40 ILE 51 GLN 69 -0.73755 41 HIS 52 GLY 68 -0.72295 42 VAL 53 SER 66 -1.14686 43 VAL 53 LEU 67 -0.30386 44 LEU 54 ASN 64 -0.41497 45 LEU 54 LYS 65 -0.59711 46 ARG 60 ALA 62 -1.01727 47 ALA 61 ASP 63 -0.88808 48 PRO 79 GLY 81 -0.54968 49 ILE 85 ALA 101 -0.65123 50 PHE 89 HIS 98 -0.44789 51 ASP 90 LEU 97 -0.73592 52 ILE 91 GLY 95 -0.43454 53 ILE 91 ILE 96 -0.42203 54 ASP 92 ASP 94 -0.93733 55 ILE 96 ILE 114 -0.34778 56 LEU 97 THR 113 -0.52621 57 HIS 98 ILE 112 -0.52936 58 VAL 99 LYS 111 -0.45424 59 SER 100 GLU 109 -0.48102 60 SER 100 GLN 110 -0.49633 61 ALA 101 LYS 108 -0.44456 62 LYS 102 GLY 107 -1.00020 63 LYS 102 LYS 108 -0.31471 64 ASP 103 ASN 105 -0.58159 65 LYS 115 SER 117 -0.93307 66 LEU 120 GLU 124 -0.39352 67 ASN 121 ASP 123 -1.11596 68 ASN 121 GLU 124 -0.49439 69 GLU 122 GLU 124 -1.01971 70 GLU 122 ILE 125 -0.42021 71 ASP 123 ILE 125 -1.07381 72 ASP 123 GLN 126 -0.42336 73 GLU 124 GLN 126 -1.41128 74 GLU 124 LYS 127 -0.49430 75 ILE 125 LYS 127 -1.06313 76 ILE 125 MET 128 -0.40882 77 GLN 126 MET 128 -1.12881 78 GLN 126 VAL 129 -0.68980 79 LYS 127 VAL 129 -1.66575 80 LYS 127 ARG 130 -0.70782 81 MET 128 ARG 130 -1.04741 82 MET 128 ASP 131 -0.49311 83 VAL 129 ASP 131 -0.84329 84 ARG 130 ALA 132 -0.57058 85 ARG 130 GLU 133 -0.31906 86 ASP 131 GLU 133 -1.35381 87 ASP 131 ALA 134 -0.45739 88 ALA 132 ALA 134 -0.95115 89 ALA 132 ASN 135 -0.50899 90 GLU 133 ASN 135 -1.02053 91 ASN 135 GLU 137 -1.26164 92 ASN 135 ALA 138 -0.49532 93 ALA 136 ALA 138 -1.07031 94 ALA 136 ASP 139 -0.55322 95 GLU 137 ASP 139 -1.52923 96 GLU 137 ARG 140 -0.61811 97 ALA 138 ARG 140 -1.38773 98 ALA 138 LYS 141 -0.60853 99 ASP 139 LYS 141 -1.21453 100 ASP 139 PHE 142 -0.44559 101 ARG 140 PHE 142 -0.74587 102 ARG 140 GLU 143 -0.41353 103 LYS 141 GLU 143 -1.30446 104 LYS 141 GLU 144 -0.38745 105 PHE 142 GLU 144 -0.82577 106 PHE 142 LEU 145 -0.38005 107 GLU 143 LEU 145 -1.19755 108 GLU 143 VAL 146 -0.42343 109 GLU 144 VAL 146 -0.95903 110 GLU 144 GLN 147 -0.39804 111 LEU 145 GLN 147 -1.00527 112 LEU 145 THR 148 -0.38094 113 VAL 146 THR 148 -0.76039 114 VAL 146 ARG 149 -0.43540 115 GLN 147 ARG 149 -1.05478 116 GLN 147 ASN 150 -0.45671 117 THR 148 ASN 150 -0.96866 118 THR 148 GLN 151 -0.32616 119 ARG 149 GLN 151 -1.05003 120 ARG 149 GLY 152 -0.43934 121 ASN 150 GLY 152 -1.00146 122 ASN 150 ASP 153 -0.36806 123 GLN 151 ASP 153 -1.26554 124 GLN 151 HIS 154 -0.63494 125 GLY 152 HIS 154 -2.13056 126 GLY 152 LEU 155 -0.79705 127 ASP 153 LEU 155 -1.20066 128 ASP 153 LEU 156 -0.50019 129 HIS 154 LEU 156 -0.94963 130 HIS 154 HIS 157 -0.45499 131 LEU 155 HIS 157 -0.87647 132 LEU 155 SER 158 -0.50434 133 LEU 156 SER 158 -0.99028 134 LEU 156 THR 159 -0.50671 135 HIS 157 THR 159 -1.01777 136 HIS 157 ARG 160 -0.32282 137 SER 158 ARG 160 -0.79261 138 SER 158 LYS 161 -0.45929 139 THR 159 LYS 161 -1.15626 140 ARG 160 GLN 162 -0.56102 141 LYS 161 VAL 163 -1.00034 142 LYS 161 GLU 164 -0.31766 143 GLN 162 GLU 164 -0.84909 144 GLN 162 GLU 165 -0.34366 145 VAL 163 GLU 165 -1.09830 146 VAL 163 ALA 166 -0.46256 147 GLU 164 ALA 166 -1.14790 148 ALA 166 ASP 168 -1.07267 149 ALA 166 LYS 169 -0.45996 150 GLY 167 LYS 169 -0.68806 151 PRO 171 ASP 173 -1.19345 152 PRO 171 ASP 174 -0.61393 153 ALA 172 ASP 174 -1.29033 154 ALA 172 LYS 175 -0.44402 155 ASP 173 LYS 175 -0.85219 156 ASP 174 THR 176 -0.71249 157 LYS 175 ALA 177 -0.76046 158 LYS 175 ILE 178 -0.35955 159 THR 176 ILE 178 -0.88805 160 THR 176 GLU 179 -0.40243 161 ALA 177 GLU 179 -1.06935 162 ALA 177 SER 180 -0.57863 163 ILE 178 SER 180 -1.34512 164 ILE 178 ALA 181 -0.63315 165 GLU 179 ALA 181 -1.09229 166 GLU 179 LEU 182 -0.41795 167 SER 180 LEU 182 -0.97292 168 SER 180 THR 183 -0.38925 169 ALA 181 THR 183 -1.03252 170 ALA 181 ALA 184 -0.49320 171 LEU 182 ALA 184 -1.18580 172 LEU 182 LEU 185 -0.50786 173 THR 183 LEU 185 -1.12624 174 THR 183 GLU 186 -0.40833 175 ALA 184 GLU 186 -1.03502 176 ALA 184 THR 187 -0.47541 177 LEU 185 THR 187 -1.16022 178 LEU 185 ALA 188 -0.47994 179 GLU 186 ALA 188 -1.05612 180 GLU 186 LEU 189 -0.35713 181 THR 187 LEU 189 -1.12855 182 ALA 188 LYS 190 -0.81158 183 ASP 193 ALA 195 -1.07600 184 ASP 193 ALA 196 -0.40080 185 LYS 194 ALA 196 -1.11272 186 LYS 194 ILE 197 -0.56363 187 ALA 195 ILE 197 -1.28390 188 ALA 195 GLU 198 -0.67077 189 ALA 196 GLU 198 -1.31444 190 ALA 196 ALA 199 -0.33844 191 ILE 197 ALA 199 -0.68475 192 ILE 197 LYS 200 -0.38147 193 GLU 198 LYS 200 -1.18186 194 GLU 198 MET 201 -0.47866 195 ALA 199 MET 201 -1.17069 196 ALA 199 GLN 202 -0.58995 197 LYS 200 GLN 202 -1.93895 198 LYS 200 GLU 203 -0.54138 199 MET 201 GLU 203 -0.91569 200 MET 201 LEU 204 -0.40940 201 GLN 202 LEU 204 -1.22410 202 GLN 202 ALA 205 -0.58236 203 GLU 203 ALA 205 -1.15323 204 GLU 203 GLN 206 -0.39089 205 LEU 204 GLN 206 -0.97392 206 LEU 204 VAL 207 -0.43722 207 ALA 205 VAL 207 -0.74925 208 SER 208 LYS 210 -0.83730 209 SER 208 LEU 211 -0.34823 210 GLN 209 LEU 211 -0.79211 211 GLN 209 MET 212 -0.36990 212 LYS 210 MET 212 -1.29140 213 LYS 210 GLU 213 -0.49791 214 LEU 211 GLU 213 -1.20325 215 LEU 211 ILE 214 -0.59766 216 MET 212 ILE 214 -1.11078 217 MET 212 ALA 215 -0.51203 218 GLU 213 ALA 215 -0.95426 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.59400 2 VAL 7 ASN 28 -0.66541 3 PRO 9 LYS 27 -0.44069 4 LEU 10 ALA 26 -0.47058 5 LEU 10 GLY 56 -0.34359 6 SER 11 ILE 25 -0.72403 7 SER 11 GLN 55 -1.06649 8 LEU 12 THR 23 -0.48381 9 LEU 12 LEU 54 -0.52242 10 GLY 13 VAL 53 -0.51740 11 GLU 15 VAL 20 -0.93103 12 THR 16 GLY 18 -1.46862 13 THR 16 LEU 221 -0.31355 14 VAL 20 ARG 60 -0.67535 15 ALA 26 ASN 28 -0.50222 16 PRO 32 ILE 91 -0.48181 17 THR 33 ASP 90 -0.49968 18 LYS 34 PHE 89 -0.43855 19 HIS 35 THR 88 -0.52310 20 SER 36 VAL 87 -0.54713 21 PHE 39 ARG 219 -0.90594 22 THR 41 ARG 80 -0.32742 23 GLU 43 ASN 45 -0.72820 24 GLU 43 PRO 79 -0.44779 25 ASP 44 ALA 78 -0.32101 26 SER 47 GLY 74 -0.36978 27 ALA 48 LEU 72 -0.42720 28 VAL 49 ASN 71 -0.35183 29 VAL 49 THR 223 -0.68080 30 SER 50 PHE 70 -0.74989 31 ILE 51 GLN 69 -0.73755 32 HIS 52 GLY 68 -0.72295 33 VAL 53 SER 66 -1.14686 34 LEU 54 LYS 65 -0.59711 35 ARG 60 ALA 62 -1.01727 36 ALA 61 ASP 63 -0.88808 37 PRO 79 GLY 81 -0.54968 38 ILE 85 ALA 101 -0.65123 39 PHE 89 HIS 98 -0.44789 40 ASP 90 LEU 97 -0.73592 41 ILE 91 GLY 95 -0.43454 42 ASP 92 ASP 94 -0.93733 43 ILE 96 ILE 114 -0.34778 44 LEU 97 THR 113 -0.52621 45 HIS 98 ILE 112 -0.52936 46 VAL 99 LYS 111 -0.45424 47 SER 100 GLN 110 -0.49633 48 ALA 101 LYS 108 -0.44456 49 LYS 102 GLY 107 -1.00020 50 ASP 103 ASN 105 -0.58159 51 LYS 115 SER 117 -0.93307 52 LEU 120 GLU 124 -0.39352 53 ASN 121 ASP 123 -1.11596 54 ASN 121 GLU 124 -0.49439 55 GLU 122 GLU 124 -1.01971 56 GLU 122 ILE 125 -0.42021 57 ASP 123 ILE 125 -1.07381 58 ASP 123 GLN 126 -0.42336 59 GLU 124 GLN 126 -1.41128 60 GLU 124 LYS 127 -0.49430 61 ILE 125 LYS 127 -1.06313 62 ILE 125 MET 128 -0.40882 63 GLN 126 MET 128 -1.12881 64 GLN 126 VAL 129 -0.68980 65 LYS 127 VAL 129 -1.66575 66 LYS 127 ARG 130 -0.70782 67 MET 128 ARG 130 -1.04741 68 MET 128 ASP 131 -0.49311 69 VAL 129 ASP 131 -0.84329 70 ARG 130 ALA 132 -0.57058 71 ARG 130 GLU 133 -0.31906 72 ASP 131 GLU 133 -1.35381 73 ASP 131 ALA 134 -0.45739 74 ALA 132 ALA 134 -0.95115 75 ALA 132 ASN 135 -0.50899 76 GLU 133 ASN 135 -1.02053 77 ASN 135 GLU 137 -1.26164 78 ASN 135 ALA 138 -0.49532 79 ALA 136 ALA 138 -1.07031 80 ALA 136 ASP 139 -0.55322 81 GLU 137 ASP 139 -1.52923 82 GLU 137 ARG 140 -0.61811 83 ALA 138 ARG 140 -1.38773 84 ALA 138 LYS 141 -0.60853 85 ASP 139 LYS 141 -1.21453 86 ASP 139 PHE 142 -0.44559 87 ARG 140 PHE 142 -0.74587 88 ARG 140 GLU 143 -0.41353 89 LYS 141 GLU 143 -1.30446 90 LYS 141 GLU 144 -0.38745 91 PHE 142 GLU 144 -0.82577 92 PHE 142 LEU 145 -0.38005 93 GLU 143 LEU 145 -1.19755 94 GLU 143 VAL 146 -0.42343 95 GLU 144 VAL 146 -0.95903 96 GLU 144 GLN 147 -0.39804 97 LEU 145 GLN 147 -1.00527 98 LEU 145 THR 148 -0.38094 99 VAL 146 THR 148 -0.76039 100 VAL 146 ARG 149 -0.43540 101 GLN 147 ARG 149 -1.05478 102 GLN 147 ASN 150 -0.45671 103 THR 148 ASN 150 -0.96866 104 THR 148 GLN 151 -0.32616 105 ARG 149 GLN 151 -1.05003 106 ARG 149 GLY 152 -0.43934 107 ASN 150 GLY 152 -1.00146 108 ASN 150 ASP 153 -0.36806 109 GLN 151 ASP 153 -1.26554 110 GLN 151 HIS 154 -0.63494 111 GLY 152 HIS 154 -2.13056 112 GLY 152 LEU 155 -0.79705 113 ASP 153 LEU 155 -1.20066 114 ASP 153 LEU 156 -0.50019 115 HIS 154 LEU 156 -0.94963 116 HIS 154 HIS 157 -0.45499 117 LEU 155 HIS 157 -0.87647 118 LEU 155 SER 158 -0.50434 119 LEU 156 SER 158 -0.99028 120 LEU 156 THR 159 -0.50671 121 HIS 157 THR 159 -1.01777 122 HIS 157 ARG 160 -0.32282 123 SER 158 ARG 160 -0.79261 124 SER 158 LYS 161 -0.45929 125 THR 159 LYS 161 -1.15626 126 ARG 160 GLN 162 -0.56102 127 LYS 161 VAL 163 -1.00034 128 LYS 161 GLU 164 -0.31766 129 GLN 162 GLU 164 -0.84909 130 GLN 162 GLU 165 -0.34366 131 VAL 163 GLU 165 -1.09830 132 VAL 163 ALA 166 -0.46256 133 GLU 164 ALA 166 -1.14790 134 ALA 166 ASP 168 -1.07267 135 ALA 166 LYS 169 -0.45996 136 GLY 167 LYS 169 -0.68806 137 PRO 171 ASP 173 -1.19345 138 PRO 171 ASP 174 -0.61393 139 ALA 172 ASP 174 -1.29033 140 ALA 172 LYS 175 -0.44402 141 ASP 173 LYS 175 -0.85219 142 ASP 174 THR 176 -0.71249 143 LYS 175 ALA 177 -0.76046 144 LYS 175 ILE 178 -0.35955 145 THR 176 ILE 178 -0.88805 146 THR 176 GLU 179 -0.40243 147 ALA 177 GLU 179 -1.06935 148 ALA 177 SER 180 -0.57863 149 ILE 178 SER 180 -1.34512 150 ILE 178 ALA 181 -0.63315 151 GLU 179 ALA 181 -1.09229 152 GLU 179 LEU 182 -0.41795 153 SER 180 LEU 182 -0.97292 154 SER 180 THR 183 -0.38925 155 ALA 181 THR 183 -1.03252 156 ALA 181 ALA 184 -0.49320 157 LEU 182 ALA 184 -1.18580 158 LEU 182 LEU 185 -0.50786 159 THR 183 LEU 185 -1.12624 160 THR 183 GLU 186 -0.40833 161 ALA 184 GLU 186 -1.03502 162 ALA 184 THR 187 -0.47541 163 LEU 185 THR 187 -1.16022 164 LEU 185 ALA 188 -0.47994 165 GLU 186 ALA 188 -1.05612 166 GLU 186 LEU 189 -0.35713 167 THR 187 LEU 189 -1.12855 168 ALA 188 LYS 190 -0.81158 169 ASP 193 ALA 195 -1.07600 170 ASP 193 ALA 196 -0.40080 171 LYS 194 ALA 196 -1.11272 172 LYS 194 ILE 197 -0.56363 173 ALA 195 ILE 197 -1.28390 174 ALA 195 GLU 198 -0.67077 175 ALA 196 GLU 198 -1.31444 176 ALA 196 ALA 199 -0.33844 177 ILE 197 ALA 199 -0.68475 178 ILE 197 LYS 200 -0.38147 179 GLU 198 LYS 200 -1.18186 180 GLU 198 MET 201 -0.47866 181 ALA 199 MET 201 -1.17069 182 ALA 199 GLN 202 -0.58995 183 LYS 200 GLN 202 -1.93895 184 LYS 200 GLU 203 -0.54138 185 MET 201 GLU 203 -0.91569 186 MET 201 LEU 204 -0.40940 187 GLN 202 LEU 204 -1.22410 188 GLN 202 ALA 205 -0.58236 189 GLU 203 ALA 205 -1.15323 190 GLU 203 GLN 206 -0.39089 191 LEU 204 GLN 206 -0.97392 192 LEU 204 VAL 207 -0.43722 193 ALA 205 VAL 207 -0.74925 194 SER 208 LYS 210 -0.83730 195 SER 208 LEU 211 -0.34823 196 GLN 209 LEU 211 -0.79211 197 GLN 209 MET 212 -0.36990 198 LYS 210 MET 212 -1.29140 199 LYS 210 GLU 213 -0.49791 200 LEU 211 GLU 213 -1.20325 201 LEU 211 ILE 214 -0.59766 202 MET 212 ILE 214 -1.11078 203 MET 212 ALA 215 -0.51203 204 GLU 213 ALA 215 -0.95426 Helix 1 121 132 Helix 2 135 162 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 47 52 72 67 antiparallel beta 5 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 32 37 92 87 beta 48 53 73 68 beta 96 101 115 110 helix 122 133 helix 136 163 helix 175 191 helix 194 209 helix 210 216 roznica 0.372214899328013 1 roznica 0.371340164078021 1 roznica 0.370510435030299 1 roznica 0.369724440336949 1 roznica 0.368981092825438 1 roznica 0.368279498421231 1 roznica 0.367618960949478 1 roznica 0.366998983191784 1 roznica 0.366419264134123 1 roznica 0.365879692239155 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 LEU 24 19 SER 11 ILE 25 20 SER 11 ALA 26 21 SER 11 LEU 54 22 SER 11 GLN 55 23 SER 11 GLY 56 24 LEU 12 THR 22 25 LEU 12 THR 23 26 LEU 12 LEU 24 27 LEU 12 VAL 53 28 LEU 12 LEU 54 29 LEU 12 GLN 55 30 GLY 13 MET 21 31 GLY 13 THR 22 32 GLY 13 THR 23 33 GLY 13 HIS 52 34 GLY 13 VAL 53 35 ILE 14 VAL 20 36 ILE 14 MET 21 37 ILE 14 ILE 51 38 ILE 14 HIS 52 39 GLU 15 MET 17 40 GLU 15 GLY 18 41 GLU 15 GLY 19 42 GLU 15 VAL 20 43 GLU 15 MET 21 44 GLU 15 LEU 221 45 THR 16 GLY 18 46 THR 16 GLY 19 47 THR 16 LEU 220 48 THR 16 LEU 221 49 MET 17 GLY 19 50 GLY 19 LYS 59 51 GLY 19 ARG 60 52 GLY 19 ALA 61 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 PRO 32 ASP 92 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 GLU 43 ARG 80 93 ASP 44 GLN 46 94 ASP 44 PRO 77 95 ASP 44 ALA 78 96 ASP 44 PRO 79 97 ASN 45 SER 47 98 ASN 45 PRO 77 99 GLN 46 ALA 48 100 SER 47 ASP 73 101 SER 47 GLY 74 102 ALA 48 ASN 71 103 ALA 48 LEU 72 104 ALA 48 ASP 73 105 ALA 48 THR 223 106 VAL 49 PHE 70 107 VAL 49 ASN 71 108 VAL 49 LEU 222 109 VAL 49 THR 223 110 SER 50 GLN 69 111 SER 50 PHE 70 112 SER 50 ASN 71 113 ILE 51 GLY 68 114 ILE 51 GLN 69 115 ILE 51 PHE 70 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 LEU 72 GLY 74 138 ASP 73 ILE 75 139 ILE 75 PRO 77 140 ALA 78 ARG 80 141 PRO 79 GLY 81 142 ARG 80 MET 82 143 GLY 81 PRO 83 144 ILE 85 ALA 101 145 ILE 85 LYS 102 146 GLU 86 SER 100 147 GLU 86 ALA 101 148 VAL 87 VAL 99 149 VAL 87 SER 100 150 THR 88 HIS 98 151 THR 88 VAL 99 152 PHE 89 LEU 97 153 PHE 89 HIS 98 154 ASP 90 ILE 96 155 ASP 90 LEU 97 156 ILE 91 ALA 93 157 ILE 91 ASP 94 158 ILE 91 GLY 95 159 ILE 91 ILE 96 160 ILE 91 LEU 97 161 ASP 92 ASP 94 162 ASP 92 GLY 95 163 ALA 93 GLY 95 164 ASP 94 ILE 96 165 GLY 95 LYS 115 166 ILE 96 THR 113 167 ILE 96 ILE 114 168 ILE 96 LYS 115 169 LEU 97 ILE 112 170 LEU 97 THR 113 171 HIS 98 LYS 111 172 HIS 98 ILE 112 173 HIS 98 THR 113 174 VAL 99 GLN 110 175 VAL 99 LYS 111 176 SER 100 GLU 109 177 SER 100 GLN 110 178 ALA 101 LYS 108 179 ALA 101 GLU 109 180 LYS 102 LYS 104 181 LYS 102 ASN 105 182 LYS 102 SER 106 183 LYS 102 GLY 107 184 LYS 102 LYS 108 185 ASP 103 ASN 105 186 ASP 103 SER 106 187 ASP 103 GLY 107 188 LYS 104 SER 106 189 ASN 105 GLY 107 190 SER 106 LYS 108 191 ILE 114 ALA 116 192 ILE 114 SER 117 193 LYS 115 SER 117 194 ALA 116 SER 118 195 LEU 120 GLU 122 196 LEU 120 ASP 123 197 LEU 120 GLU 124 198 ASN 121 ASP 123 199 ASN 121 GLU 124 200 GLU 122 GLU 124 201 GLU 122 ILE 125 202 ASP 123 ILE 125 203 ASP 123 GLN 126 204 GLU 124 GLN 126 205 GLU 124 LYS 127 206 ILE 125 LYS 127 207 ILE 125 MET 128 208 GLN 126 MET 128 209 GLN 126 VAL 129 210 GLN 126 ARG 130 211 LYS 127 VAL 129 212 LYS 127 ARG 130 213 LYS 127 ASP 131 214 MET 128 ARG 130 215 MET 128 ASP 131 216 MET 128 ALA 132 217 VAL 129 ASP 131 218 VAL 129 ALA 132 219 ARG 130 ALA 132 220 ARG 130 GLU 133 221 ASP 131 GLU 133 222 ASP 131 ALA 134 223 ASP 131 ASN 135 224 ALA 132 ALA 134 225 ALA 132 ASN 135 226 GLU 133 ASN 135 227 ALA 134 ALA 136 228 ASN 135 GLU 137 229 ASN 135 ALA 138 230 ASN 135 ASP 139 231 ALA 136 ALA 138 232 ALA 136 ASP 139 233 ALA 136 ARG 140 234 GLU 137 ASP 139 235 GLU 137 ARG 140 236 ALA 138 ARG 140 237 ALA 138 LYS 141 238 ALA 138 PHE 142 239 ASP 139 LYS 141 240 ASP 139 PHE 142 241 ASP 139 GLU 143 242 ARG 140 PHE 142 243 ARG 140 GLU 143 244 LYS 141 GLU 143 245 LYS 141 GLU 144 246 PHE 142 GLU 144 247 PHE 142 LEU 145 248 GLU 143 LEU 145 249 GLU 143 VAL 146 250 GLU 144 VAL 146 251 GLU 144 GLN 147 252 LEU 145 GLN 147 253 LEU 145 THR 148 254 LEU 145 ARG 149 255 VAL 146 THR 148 256 VAL 146 ARG 149 257 VAL 146 ASN 150 258 GLN 147 ARG 149 259 GLN 147 ASN 150 260 THR 148 ASN 150 261 THR 148 GLN 151 262 ARG 149 GLN 151 263 ARG 149 GLY 152 264 ASN 150 GLY 152 265 ASN 150 ASP 153 266 GLN 151 ASP 153 267 GLN 151 HIS 154 268 GLN 151 LEU 155 269 GLY 152 HIS 154 270 GLY 152 LEU 155 271 GLY 152 LEU 156 272 ASP 153 LEU 155 273 ASP 153 LEU 156 274 ASP 153 HIS 157 275 HIS 154 LEU 156 276 HIS 154 HIS 157 277 HIS 154 SER 158 278 LEU 155 HIS 157 279 LEU 155 SER 158 280 LEU 155 THR 159 281 LEU 156 SER 158 282 LEU 156 THR 159 283 HIS 157 THR 159 284 HIS 157 ARG 160 285 SER 158 ARG 160 286 SER 158 LYS 161 287 THR 159 LYS 161 288 THR 159 GLN 162 289 ARG 160 GLN 162 290 ARG 160 VAL 163 291 LYS 161 VAL 163 292 LYS 161 GLU 164 293 GLN 162 GLU 164 294 GLN 162 GLU 165 295 VAL 163 GLU 165 296 VAL 163 ALA 166 297 GLU 164 ALA 166 298 GLU 165 GLY 167 299 ALA 166 ASP 168 300 ALA 166 LYS 169 301 GLY 167 LYS 169 302 ASP 168 LEU 170 303 LEU 170 ALA 172 304 LEU 170 ASP 173 305 LEU 170 ASP 174 306 PRO 171 ASP 173 307 PRO 171 ASP 174 308 PRO 171 LYS 175 309 ALA 172 ASP 174 310 ALA 172 LYS 175 311 ASP 173 LYS 175 312 ASP 173 THR 176 313 ASP 174 THR 176 314 ASP 174 ALA 177 315 LYS 175 ALA 177 316 LYS 175 ILE 178 317 THR 176 ILE 178 318 THR 176 GLU 179 319 THR 176 SER 180 320 ALA 177 GLU 179 321 ALA 177 SER 180 322 ALA 177 ALA 181 323 ILE 178 SER 180 324 ILE 178 ALA 181 325 ILE 178 LEU 182 326 GLU 179 ALA 181 327 GLU 179 LEU 182 328 SER 180 LEU 182 329 SER 180 THR 183 330 ALA 181 THR 183 331 ALA 181 ALA 184 332 ALA 181 LEU 185 333 LEU 182 ALA 184 334 LEU 182 LEU 185 335 THR 183 LEU 185 336 THR 183 GLU 186 337 ALA 184 GLU 186 338 ALA 184 THR 187 339 ALA 184 ALA 188 340 LEU 185 THR 187 341 LEU 185 ALA 188 342 GLU 186 ALA 188 343 GLU 186 LEU 189 344 THR 187 LEU 189 345 THR 187 LYS 190 346 ALA 188 LYS 190 347 LEU 189 GLY 191 348 GLY 191 ASP 193 349 GLU 192 LYS 194 350 ASP 193 ALA 195 351 ASP 193 ALA 196 352 LYS 194 ALA 196 353 LYS 194 ILE 197 354 LYS 194 GLU 198 355 ALA 195 ILE 197 356 ALA 195 GLU 198 357 ALA 196 GLU 198 358 ALA 196 ALA 199 359 ILE 197 ALA 199 360 ILE 197 LYS 200 361 ILE 197 MET 201 362 GLU 198 LYS 200 363 GLU 198 MET 201 364 ALA 199 MET 201 365 ALA 199 GLN 202 366 LYS 200 GLN 202 367 LYS 200 GLU 203 368 MET 201 GLU 203 369 MET 201 LEU 204 370 GLN 202 LEU 204 371 GLN 202 ALA 205 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 ALA 205 SER 208 378 GLN 206 SER 208 379 VAL 207 GLN 209 380 SER 208 LYS 210 381 SER 208 LEU 211 382 GLN 209 LEU 211 383 GLN 209 MET 212 384 LYS 210 MET 212 385 LYS 210 GLU 213 386 LYS 210 ILE 214 387 LEU 211 GLU 213 388 LEU 211 ILE 214 389 LEU 211 ALA 215 390 MET 212 ILE 214 391 MET 212 ALA 215 392 GLU 213 ALA 215 Hairpins: LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -207.599209493550 VDW energy between peptide-group centers: -398.501776701414 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.58028 2 VAL 7 ASN 28 -0.67777 3 VAL 7 THR 29 -0.64737 4 THR 8 LYS 27 -0.36080 5 PRO 9 LYS 27 -0.44801 6 LEU 10 ALA 26 -0.46649 7 LEU 10 GLN 55 -0.50495 8 LEU 10 GLY 56 -0.32189 9 SER 11 ILE 25 -0.74676 10 SER 11 GLN 55 -0.99900 11 LEU 12 THR 23 -0.48455 12 LEU 12 LEU 24 -0.45884 13 LEU 12 LEU 54 -0.53711 14 GLY 13 VAL 53 -0.48332 15 ILE 14 MET 21 -0.30597 16 GLU 15 GLY 19 -0.73576 17 GLU 15 VAL 20 -1.05694 18 THR 16 GLY 18 -1.54926 19 GLY 19 ARG 60 -0.63029 20 VAL 20 LYS 59 -0.44635 21 VAL 20 ARG 60 -0.67346 22 PRO 32 ILE 91 -0.47709 23 THR 33 ASP 90 -0.49439 24 LYS 34 THR 88 -0.31230 25 LYS 34 PHE 89 -0.44815 26 HIS 35 THR 88 -0.51916 27 SER 36 VAL 87 -0.52431 28 PHE 39 ARG 219 -0.91058 29 THR 41 ARG 80 -0.32981 30 GLU 43 ASN 45 -0.74852 31 GLU 43 PRO 79 -0.40556 32 ASP 44 ALA 78 -0.31902 33 SER 47 ASP 73 -0.34187 34 SER 47 GLY 74 -0.35242 35 ALA 48 LEU 72 -0.38794 36 VAL 49 ASN 71 -0.33523 37 VAL 49 THR 223 -0.67645 38 SER 50 PHE 70 -0.77848 39 ILE 51 GLN 69 -0.77586 40 HIS 52 GLY 68 -0.71146 41 VAL 53 SER 66 -1.12662 42 VAL 53 LEU 67 -0.30547 43 LEU 54 ASN 64 -0.41038 44 LEU 54 LYS 65 -0.59246 45 ARG 60 ALA 62 -0.99665 46 ALA 61 ASP 63 -0.88073 47 PRO 79 GLY 81 -0.53628 48 ILE 85 ALA 101 -0.71958 49 PHE 89 HIS 98 -0.43751 50 ASP 90 LEU 97 -0.74262 51 ILE 91 GLY 95 -0.44039 52 ILE 91 ILE 96 -0.41939 53 ASP 92 ASP 94 -0.91680 54 ILE 96 ILE 114 -0.34921 55 LEU 97 THR 113 -0.52762 56 HIS 98 ILE 112 -0.52889 57 VAL 99 LYS 111 -0.44295 58 SER 100 GLU 109 -0.49700 59 SER 100 GLN 110 -0.45737 60 ALA 101 LYS 108 -0.46892 61 LYS 102 GLY 107 -0.94688 62 LYS 102 LYS 108 -0.33014 63 ASP 103 ASN 105 -0.63265 64 LYS 115 SER 117 -0.93700 65 LEU 120 GLU 124 -0.38305 66 ASN 121 ASP 123 -1.06938 67 ASN 121 GLU 124 -0.45934 68 GLU 122 GLU 124 -0.95784 69 GLU 122 ILE 125 -0.42690 70 ASP 123 ILE 125 -1.19295 71 ASP 123 GLN 126 -0.45897 72 GLU 124 GLN 126 -1.50071 73 GLU 124 LYS 127 -0.52607 74 ILE 125 LYS 127 -1.03785 75 ILE 125 MET 128 -0.38278 76 GLN 126 MET 128 -1.02432 77 GLN 126 VAL 129 -0.60429 78 LYS 127 VAL 129 -1.46974 79 LYS 127 ARG 130 -0.66485 80 MET 128 ARG 130 -1.05198 81 MET 128 ASP 131 -0.49188 82 VAL 129 ASP 131 -0.83658 83 ARG 130 ALA 132 -0.62750 84 ARG 130 GLU 133 -0.34855 85 ASP 131 GLU 133 -1.37694 86 ASP 131 ALA 134 -0.46241 87 ALA 132 ALA 134 -0.92882 88 ALA 132 ASN 135 -0.47179 89 GLU 133 ASN 135 -0.93690 90 ASN 135 GLU 137 -1.33493 91 ASN 135 ALA 138 -0.50200 92 ALA 136 ALA 138 -1.04906 93 ALA 136 ASP 139 -0.52392 94 GLU 137 ASP 139 -1.40963 95 GLU 137 ARG 140 -0.57560 96 ALA 138 ARG 140 -1.40807 97 ALA 138 LYS 141 -0.59729 98 ASP 139 LYS 141 -1.21781 99 ASP 139 PHE 142 -0.48919 100 ARG 140 PHE 142 -0.81417 101 ARG 140 GLU 143 -0.43842 102 LYS 141 GLU 143 -1.31548 103 LYS 141 GLU 144 -0.38320 104 PHE 142 GLU 144 -0.79248 105 PHE 142 LEU 145 -0.35844 106 GLU 143 LEU 145 -1.09510 107 GLU 143 VAL 146 -0.39896 108 GLU 144 VAL 146 -0.97324 109 GLU 144 GLN 147 -0.39645 110 LEU 145 GLN 147 -1.00221 111 LEU 145 THR 148 -0.41725 112 VAL 146 THR 148 -0.79278 113 VAL 146 ARG 149 -0.46229 114 GLN 147 ARG 149 -1.07891 115 GLN 147 ASN 150 -0.45132 116 THR 148 ASN 150 -0.87727 117 THR 148 GLN 151 -0.30332 118 ARG 149 GLN 151 -0.94372 119 ARG 149 GLY 152 -0.40289 120 ASN 150 GLY 152 -0.98164 121 ASN 150 ASP 153 -0.37507 122 GLN 151 ASP 153 -1.31871 123 GLN 151 HIS 154 -0.65179 124 GLY 152 HIS 154 -2.12727 125 GLY 152 LEU 155 -0.80500 126 ASP 153 LEU 155 -1.19817 127 ASP 153 LEU 156 -0.49999 128 HIS 154 LEU 156 -0.96957 129 HIS 154 HIS 157 -0.46607 130 LEU 155 HIS 157 -0.89117 131 LEU 155 SER 158 -0.50228 132 LEU 156 SER 158 -0.96960 133 LEU 156 THR 159 -0.50406 134 HIS 157 THR 159 -1.02597 135 HIS 157 ARG 160 -0.34097 136 SER 158 ARG 160 -0.79709 137 SER 158 LYS 161 -0.45761 138 THR 159 LYS 161 -1.12876 139 ARG 160 GLN 162 -0.51724 140 LYS 161 VAL 163 -1.04920 141 LYS 161 GLU 164 -0.35353 142 GLN 162 GLU 164 -0.94777 143 GLN 162 GLU 165 -0.37101 144 VAL 163 GLU 165 -1.11888 145 VAL 163 ALA 166 -0.44567 146 GLU 164 ALA 166 -1.02571 147 ALA 166 ASP 168 -1.06674 148 ALA 166 LYS 169 -0.45694 149 GLY 167 LYS 169 -0.69393 150 PRO 171 ASP 173 -1.19537 151 PRO 171 ASP 174 -0.61057 152 ALA 172 ASP 174 -1.30281 153 ALA 172 LYS 175 -0.45505 154 ASP 173 LYS 175 -0.88158 155 ASP 174 THR 176 -0.70928 156 LYS 175 ALA 177 -0.76995 157 LYS 175 ILE 178 -0.36107 158 THR 176 ILE 178 -0.92474 159 THR 176 GLU 179 -0.39616 160 ALA 177 GLU 179 -1.03915 161 ALA 177 SER 180 -0.57545 162 ILE 178 SER 180 -1.38055 163 ILE 178 ALA 181 -0.63425 164 GLU 179 ALA 181 -1.10818 165 GLU 179 LEU 182 -0.42426 166 SER 180 LEU 182 -0.97032 167 SER 180 THR 183 -0.39106 168 ALA 181 THR 183 -1.02571 169 ALA 181 ALA 184 -0.49287 170 LEU 182 ALA 184 -1.19112 171 LEU 182 LEU 185 -0.50901 172 THR 183 LEU 185 -1.12429 173 THR 183 GLU 186 -0.40516 174 ALA 184 GLU 186 -1.02710 175 ALA 184 THR 187 -0.47469 176 LEU 185 THR 187 -1.17044 177 LEU 185 ALA 188 -0.48815 178 GLU 186 ALA 188 -1.08155 179 GLU 186 LEU 189 -0.35999 180 THR 187 LEU 189 -1.11706 181 ALA 188 LYS 190 -0.79694 182 ASP 193 ALA 195 -1.07740 183 ASP 193 ALA 196 -0.40572 184 LYS 194 ALA 196 -1.14410 185 LYS 194 ILE 197 -0.56385 186 ALA 195 ILE 197 -1.28053 187 ALA 195 GLU 198 -0.66355 188 ALA 196 GLU 198 -1.27446 189 ALA 196 ALA 199 -0.34460 190 ILE 197 ALA 199 -0.71415 191 ILE 197 LYS 200 -0.38971 192 GLU 198 LYS 200 -1.17016 193 GLU 198 MET 201 -0.47908 194 ALA 199 MET 201 -1.17111 195 ALA 199 GLN 202 -0.57021 196 LYS 200 GLN 202 -1.93386 197 LYS 200 GLU 203 -0.53746 198 MET 201 GLU 203 -0.93578 199 MET 201 LEU 204 -0.41789 200 GLN 202 LEU 204 -1.27864 201 GLN 202 ALA 205 -0.58869 202 GLU 203 ALA 205 -1.14578 203 GLU 203 GLN 206 -0.38500 204 LEU 204 GLN 206 -0.95472 205 LEU 204 VAL 207 -0.42734 206 ALA 205 VAL 207 -0.75152 207 SER 208 LYS 210 -0.84938 208 SER 208 LEU 211 -0.35731 209 GLN 209 LEU 211 -0.80990 210 GLN 209 MET 212 -0.37007 211 LYS 210 MET 212 -1.24858 212 LYS 210 GLU 213 -0.48797 213 LEU 211 GLU 213 -1.19140 214 LEU 211 ILE 214 -0.58856 215 MET 212 ILE 214 -1.09358 216 MET 212 ALA 215 -0.51554 217 GLU 213 ALA 215 -0.96950 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.58028 2 VAL 7 ASN 28 -0.67777 3 PRO 9 LYS 27 -0.44801 4 LEU 10 ALA 26 -0.46649 5 LEU 10 GLY 56 -0.32189 6 SER 11 ILE 25 -0.74676 7 SER 11 GLN 55 -0.99900 8 LEU 12 THR 23 -0.48455 9 LEU 12 LEU 54 -0.53711 10 GLY 13 VAL 53 -0.48332 11 ILE 14 MET 21 -0.30597 12 GLU 15 VAL 20 -1.05694 13 THR 16 GLY 18 -1.54926 14 VAL 20 ARG 60 -0.67346 15 PRO 32 ILE 91 -0.47709 16 THR 33 ASP 90 -0.49439 17 LYS 34 PHE 89 -0.44815 18 HIS 35 THR 88 -0.51916 19 SER 36 VAL 87 -0.52431 20 PHE 39 ARG 219 -0.91058 21 THR 41 ARG 80 -0.32981 22 GLU 43 ASN 45 -0.74852 23 GLU 43 PRO 79 -0.40556 24 ASP 44 ALA 78 -0.31902 25 SER 47 GLY 74 -0.35242 26 ALA 48 LEU 72 -0.38794 27 VAL 49 ASN 71 -0.33523 28 VAL 49 THR 223 -0.67645 29 SER 50 PHE 70 -0.77848 30 ILE 51 GLN 69 -0.77586 31 HIS 52 GLY 68 -0.71146 32 VAL 53 SER 66 -1.12662 33 LEU 54 LYS 65 -0.59246 34 ARG 60 ALA 62 -0.99665 35 ALA 61 ASP 63 -0.88073 36 PRO 79 GLY 81 -0.53628 37 ILE 85 ALA 101 -0.71958 38 PHE 89 HIS 98 -0.43751 39 ASP 90 LEU 97 -0.74262 40 ILE 91 GLY 95 -0.44039 41 ASP 92 ASP 94 -0.91680 42 ILE 96 ILE 114 -0.34921 43 LEU 97 THR 113 -0.52762 44 HIS 98 ILE 112 -0.52889 45 VAL 99 LYS 111 -0.44295 46 SER 100 GLU 109 -0.49700 47 ALA 101 LYS 108 -0.46892 48 LYS 102 GLY 107 -0.94688 49 ASP 103 ASN 105 -0.63265 50 LYS 115 SER 117 -0.93700 51 LEU 120 GLU 124 -0.38305 52 ASN 121 ASP 123 -1.06938 53 ASN 121 GLU 124 -0.45934 54 GLU 122 GLU 124 -0.95784 55 GLU 122 ILE 125 -0.42690 56 ASP 123 ILE 125 -1.19295 57 ASP 123 GLN 126 -0.45897 58 GLU 124 GLN 126 -1.50071 59 GLU 124 LYS 127 -0.52607 60 ILE 125 LYS 127 -1.03785 61 ILE 125 MET 128 -0.38278 62 GLN 126 MET 128 -1.02432 63 GLN 126 VAL 129 -0.60429 64 LYS 127 VAL 129 -1.46974 65 LYS 127 ARG 130 -0.66485 66 MET 128 ARG 130 -1.05198 67 MET 128 ASP 131 -0.49188 68 VAL 129 ASP 131 -0.83658 69 ARG 130 ALA 132 -0.62750 70 ARG 130 GLU 133 -0.34855 71 ASP 131 GLU 133 -1.37694 72 ASP 131 ALA 134 -0.46241 73 ALA 132 ALA 134 -0.92882 74 ALA 132 ASN 135 -0.47179 75 GLU 133 ASN 135 -0.93690 76 ASN 135 GLU 137 -1.33493 77 ASN 135 ALA 138 -0.50200 78 ALA 136 ALA 138 -1.04906 79 ALA 136 ASP 139 -0.52392 80 GLU 137 ASP 139 -1.40963 81 GLU 137 ARG 140 -0.57560 82 ALA 138 ARG 140 -1.40807 83 ALA 138 LYS 141 -0.59729 84 ASP 139 LYS 141 -1.21781 85 ASP 139 PHE 142 -0.48919 86 ARG 140 PHE 142 -0.81417 87 ARG 140 GLU 143 -0.43842 88 LYS 141 GLU 143 -1.31548 89 LYS 141 GLU 144 -0.38320 90 PHE 142 GLU 144 -0.79248 91 PHE 142 LEU 145 -0.35844 92 GLU 143 LEU 145 -1.09510 93 GLU 143 VAL 146 -0.39896 94 GLU 144 VAL 146 -0.97324 95 GLU 144 GLN 147 -0.39645 96 LEU 145 GLN 147 -1.00221 97 LEU 145 THR 148 -0.41725 98 VAL 146 THR 148 -0.79278 99 VAL 146 ARG 149 -0.46229 100 GLN 147 ARG 149 -1.07891 101 GLN 147 ASN 150 -0.45132 102 THR 148 ASN 150 -0.87727 103 THR 148 GLN 151 -0.30332 104 ARG 149 GLN 151 -0.94372 105 ARG 149 GLY 152 -0.40289 106 ASN 150 GLY 152 -0.98164 107 ASN 150 ASP 153 -0.37507 108 GLN 151 ASP 153 -1.31871 109 GLN 151 HIS 154 -0.65179 110 GLY 152 HIS 154 -2.12727 111 GLY 152 LEU 155 -0.80500 112 ASP 153 LEU 155 -1.19817 113 ASP 153 LEU 156 -0.49999 114 HIS 154 LEU 156 -0.96957 115 HIS 154 HIS 157 -0.46607 116 LEU 155 HIS 157 -0.89117 117 LEU 155 SER 158 -0.50228 118 LEU 156 SER 158 -0.96960 119 LEU 156 THR 159 -0.50406 120 HIS 157 THR 159 -1.02597 121 HIS 157 ARG 160 -0.34097 122 SER 158 ARG 160 -0.79709 123 SER 158 LYS 161 -0.45761 124 THR 159 LYS 161 -1.12876 125 ARG 160 GLN 162 -0.51724 126 LYS 161 VAL 163 -1.04920 127 LYS 161 GLU 164 -0.35353 128 GLN 162 GLU 164 -0.94777 129 GLN 162 GLU 165 -0.37101 130 VAL 163 GLU 165 -1.11888 131 VAL 163 ALA 166 -0.44567 132 GLU 164 ALA 166 -1.02571 133 ALA 166 ASP 168 -1.06674 134 ALA 166 LYS 169 -0.45694 135 GLY 167 LYS 169 -0.69393 136 PRO 171 ASP 173 -1.19537 137 PRO 171 ASP 174 -0.61057 138 ALA 172 ASP 174 -1.30281 139 ALA 172 LYS 175 -0.45505 140 ASP 173 LYS 175 -0.88158 141 ASP 174 THR 176 -0.70928 142 LYS 175 ALA 177 -0.76995 143 LYS 175 ILE 178 -0.36107 144 THR 176 ILE 178 -0.92474 145 THR 176 GLU 179 -0.39616 146 ALA 177 GLU 179 -1.03915 147 ALA 177 SER 180 -0.57545 148 ILE 178 SER 180 -1.38055 149 ILE 178 ALA 181 -0.63425 150 GLU 179 ALA 181 -1.10818 151 GLU 179 LEU 182 -0.42426 152 SER 180 LEU 182 -0.97032 153 SER 180 THR 183 -0.39106 154 ALA 181 THR 183 -1.02571 155 ALA 181 ALA 184 -0.49287 156 LEU 182 ALA 184 -1.19112 157 LEU 182 LEU 185 -0.50901 158 THR 183 LEU 185 -1.12429 159 THR 183 GLU 186 -0.40516 160 ALA 184 GLU 186 -1.02710 161 ALA 184 THR 187 -0.47469 162 LEU 185 THR 187 -1.17044 163 LEU 185 ALA 188 -0.48815 164 GLU 186 ALA 188 -1.08155 165 GLU 186 LEU 189 -0.35999 166 THR 187 LEU 189 -1.11706 167 ALA 188 LYS 190 -0.79694 168 ASP 193 ALA 195 -1.07740 169 ASP 193 ALA 196 -0.40572 170 LYS 194 ALA 196 -1.14410 171 LYS 194 ILE 197 -0.56385 172 ALA 195 ILE 197 -1.28053 173 ALA 195 GLU 198 -0.66355 174 ALA 196 GLU 198 -1.27446 175 ALA 196 ALA 199 -0.34460 176 ILE 197 ALA 199 -0.71415 177 ILE 197 LYS 200 -0.38971 178 GLU 198 LYS 200 -1.17016 179 GLU 198 MET 201 -0.47908 180 ALA 199 MET 201 -1.17111 181 ALA 199 GLN 202 -0.57021 182 LYS 200 GLN 202 -1.93386 183 LYS 200 GLU 203 -0.53746 184 MET 201 GLU 203 -0.93578 185 MET 201 LEU 204 -0.41789 186 GLN 202 LEU 204 -1.27864 187 GLN 202 ALA 205 -0.58869 188 GLU 203 ALA 205 -1.14578 189 GLU 203 GLN 206 -0.38500 190 LEU 204 GLN 206 -0.95472 191 LEU 204 VAL 207 -0.42734 192 ALA 205 VAL 207 -0.75152 193 SER 208 LYS 210 -0.84938 194 SER 208 LEU 211 -0.35731 195 GLN 209 LEU 211 -0.80990 196 GLN 209 MET 212 -0.37007 197 LYS 210 MET 212 -1.24858 198 LYS 210 GLU 213 -0.48797 199 LEU 211 GLU 213 -1.19140 200 LEU 211 ILE 214 -0.58856 201 MET 212 ILE 214 -1.09358 202 MET 212 ALA 215 -0.51554 203 GLU 213 ALA 215 -0.96950 Helix 1 121 132 Helix 2 135 162 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 47 52 72 67 antiparallel beta 5 95 99 114 110 antiparallel beta 6 99 102 109 106 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 32 37 92 87 beta 48 53 73 68 beta 96 100 115 111 beta 100 103 110 107 helix 122 133 helix 136 163 helix 175 191 helix 194 209 helix 210 216 roznica 0.365379417927271 1 roznica 0.364919593906194 1 roznica 0.364500597005907 1 roznica 0.364122927285825 1 roznica 0.363787182760524 1 roznica 0.363494031549659 1 roznica 0.363244182314249 1 roznica 0.363038354062543 1 roznica 0.362877246648030 1 Velocities reset to random values, time 2.00 Momenta zeroed out, time 2.00 roznica 0.362769808720838 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 LEU 24 19 SER 11 ILE 25 20 SER 11 ALA 26 21 SER 11 LEU 54 22 SER 11 GLN 55 23 SER 11 GLY 56 24 LEU 12 THR 22 25 LEU 12 THR 23 26 LEU 12 LEU 24 27 LEU 12 VAL 53 28 LEU 12 LEU 54 29 LEU 12 GLN 55 30 GLY 13 MET 21 31 GLY 13 THR 22 32 GLY 13 THR 23 33 GLY 13 HIS 52 34 GLY 13 VAL 53 35 ILE 14 VAL 20 36 ILE 14 MET 21 37 ILE 14 ILE 51 38 ILE 14 HIS 52 39 GLU 15 MET 17 40 GLU 15 GLY 18 41 GLU 15 GLY 19 42 GLU 15 VAL 20 43 GLU 15 MET 21 44 GLU 15 LEU 221 45 THR 16 GLY 18 46 THR 16 GLY 19 47 THR 16 LEU 220 48 THR 16 LEU 221 49 MET 17 GLY 19 50 GLY 19 LYS 59 51 GLY 19 ARG 60 52 GLY 19 ALA 61 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 PRO 32 ASP 92 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 GLU 43 ARG 80 93 ASP 44 GLN 46 94 ASP 44 PRO 77 95 ASP 44 ALA 78 96 ASP 44 PRO 79 97 ASN 45 SER 47 98 ASN 45 PRO 77 99 GLN 46 ALA 48 100 SER 47 ASP 73 101 SER 47 GLY 74 102 ALA 48 ASN 71 103 ALA 48 LEU 72 104 ALA 48 ASP 73 105 ALA 48 THR 223 106 VAL 49 PHE 70 107 VAL 49 ASN 71 108 VAL 49 LEU 222 109 VAL 49 THR 223 110 SER 50 GLN 69 111 SER 50 PHE 70 112 SER 50 ASN 71 113 ILE 51 GLY 68 114 ILE 51 GLN 69 115 ILE 51 PHE 70 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 LEU 72 GLY 74 138 ASP 73 ILE 75 139 ILE 75 PRO 77 140 ALA 78 ARG 80 141 PRO 79 GLY 81 142 ARG 80 MET 82 143 GLY 81 PRO 83 144 ILE 85 ALA 101 145 ILE 85 LYS 102 146 GLU 86 SER 100 147 GLU 86 ALA 101 148 VAL 87 VAL 99 149 VAL 87 SER 100 150 THR 88 HIS 98 151 THR 88 VAL 99 152 PHE 89 LEU 97 153 PHE 89 HIS 98 154 ASP 90 ILE 96 155 ASP 90 LEU 97 156 ILE 91 ALA 93 157 ILE 91 ASP 94 158 ILE 91 GLY 95 159 ILE 91 ILE 96 160 ILE 91 LEU 97 161 ASP 92 ASP 94 162 ASP 92 GLY 95 163 ALA 93 GLY 95 164 ASP 94 ILE 96 165 GLY 95 LYS 115 166 ILE 96 THR 113 167 ILE 96 ILE 114 168 ILE 96 LYS 115 169 LEU 97 ILE 112 170 LEU 97 THR 113 171 HIS 98 LYS 111 172 HIS 98 ILE 112 173 HIS 98 THR 113 174 VAL 99 GLN 110 175 VAL 99 LYS 111 176 SER 100 GLU 109 177 SER 100 GLN 110 178 ALA 101 LYS 108 179 ALA 101 GLU 109 180 LYS 102 LYS 104 181 LYS 102 ASN 105 182 LYS 102 SER 106 183 LYS 102 GLY 107 184 LYS 102 LYS 108 185 ASP 103 ASN 105 186 ASP 103 SER 106 187 ASP 103 GLY 107 188 LYS 104 SER 106 189 ASN 105 GLY 107 190 SER 106 LYS 108 191 ILE 114 ALA 116 192 ILE 114 SER 117 193 LYS 115 SER 117 194 ALA 116 SER 118 195 LEU 120 GLU 122 196 LEU 120 ASP 123 197 LEU 120 GLU 124 198 ASN 121 ASP 123 199 ASN 121 GLU 124 200 ASN 121 ILE 125 201 GLU 122 GLU 124 202 GLU 122 ILE 125 203 ASP 123 ILE 125 204 ASP 123 GLN 126 205 GLU 124 GLN 126 206 GLU 124 LYS 127 207 ILE 125 LYS 127 208 ILE 125 MET 128 209 GLN 126 MET 128 210 GLN 126 VAL 129 211 GLN 126 ARG 130 212 LYS 127 VAL 129 213 LYS 127 ARG 130 214 LYS 127 ASP 131 215 MET 128 ARG 130 216 MET 128 ASP 131 217 MET 128 ALA 132 218 VAL 129 ASP 131 219 VAL 129 ALA 132 220 ARG 130 ALA 132 221 ARG 130 GLU 133 222 ASP 131 GLU 133 223 ASP 131 ALA 134 224 ASP 131 ASN 135 225 ALA 132 ALA 134 226 ALA 132 ASN 135 227 GLU 133 ASN 135 228 ALA 134 ALA 136 229 ASN 135 GLU 137 230 ASN 135 ALA 138 231 ASN 135 ASP 139 232 ALA 136 ALA 138 233 ALA 136 ASP 139 234 ALA 136 ARG 140 235 GLU 137 ASP 139 236 GLU 137 ARG 140 237 ALA 138 ARG 140 238 ALA 138 LYS 141 239 ALA 138 PHE 142 240 ASP 139 LYS 141 241 ASP 139 PHE 142 242 ASP 139 GLU 143 243 ARG 140 PHE 142 244 ARG 140 GLU 143 245 LYS 141 GLU 143 246 LYS 141 GLU 144 247 PHE 142 GLU 144 248 PHE 142 LEU 145 249 GLU 143 LEU 145 250 GLU 143 VAL 146 251 GLU 144 VAL 146 252 GLU 144 GLN 147 253 GLU 144 THR 148 254 LEU 145 GLN 147 255 LEU 145 THR 148 256 LEU 145 ARG 149 257 VAL 146 THR 148 258 VAL 146 ARG 149 259 VAL 146 ASN 150 260 GLN 147 ARG 149 261 GLN 147 ASN 150 262 THR 148 ASN 150 263 THR 148 GLN 151 264 ARG 149 GLN 151 265 ARG 149 GLY 152 266 ASN 150 GLY 152 267 ASN 150 ASP 153 268 GLN 151 ASP 153 269 GLN 151 HIS 154 270 GLN 151 LEU 155 271 GLY 152 HIS 154 272 GLY 152 LEU 155 273 GLY 152 LEU 156 274 ASP 153 LEU 155 275 ASP 153 LEU 156 276 ASP 153 HIS 157 277 HIS 154 LEU 156 278 HIS 154 HIS 157 279 HIS 154 SER 158 280 LEU 155 HIS 157 281 LEU 155 SER 158 282 LEU 155 THR 159 283 LEU 156 SER 158 284 LEU 156 THR 159 285 HIS 157 THR 159 286 HIS 157 ARG 160 287 SER 158 ARG 160 288 SER 158 LYS 161 289 THR 159 LYS 161 290 THR 159 GLN 162 291 ARG 160 GLN 162 292 ARG 160 VAL 163 293 LYS 161 VAL 163 294 LYS 161 GLU 164 295 GLN 162 GLU 164 296 GLN 162 GLU 165 297 VAL 163 GLU 165 298 VAL 163 ALA 166 299 GLU 164 ALA 166 300 GLU 165 GLY 167 301 ALA 166 ASP 168 302 ALA 166 LYS 169 303 GLY 167 LYS 169 304 ASP 168 LEU 170 305 LEU 170 ALA 172 306 LEU 170 ASP 173 307 LEU 170 ASP 174 308 PRO 171 ASP 173 309 PRO 171 ASP 174 310 PRO 171 LYS 175 311 ALA 172 ASP 174 312 ALA 172 LYS 175 313 ASP 173 LYS 175 314 ASP 173 THR 176 315 ASP 174 THR 176 316 ASP 174 ALA 177 317 LYS 175 ALA 177 318 LYS 175 ILE 178 319 THR 176 ILE 178 320 THR 176 GLU 179 321 THR 176 SER 180 322 ALA 177 GLU 179 323 ALA 177 SER 180 324 ALA 177 ALA 181 325 ILE 178 SER 180 326 ILE 178 ALA 181 327 ILE 178 LEU 182 328 GLU 179 ALA 181 329 GLU 179 LEU 182 330 SER 180 LEU 182 331 SER 180 THR 183 332 ALA 181 THR 183 333 ALA 181 ALA 184 334 ALA 181 LEU 185 335 LEU 182 ALA 184 336 LEU 182 LEU 185 337 THR 183 LEU 185 338 THR 183 GLU 186 339 ALA 184 GLU 186 340 ALA 184 THR 187 341 ALA 184 ALA 188 342 LEU 185 THR 187 343 LEU 185 ALA 188 344 GLU 186 ALA 188 345 GLU 186 LEU 189 346 THR 187 LEU 189 347 THR 187 LYS 190 348 ALA 188 LYS 190 349 LEU 189 GLY 191 350 GLY 191 ASP 193 351 GLU 192 LYS 194 352 ASP 193 ALA 195 353 ASP 193 ALA 196 354 LYS 194 ALA 196 355 LYS 194 ILE 197 356 LYS 194 GLU 198 357 ALA 195 ILE 197 358 ALA 195 GLU 198 359 ALA 196 GLU 198 360 ALA 196 ALA 199 361 ILE 197 ALA 199 362 ILE 197 LYS 200 363 ILE 197 MET 201 364 GLU 198 LYS 200 365 GLU 198 MET 201 366 ALA 199 MET 201 367 ALA 199 GLN 202 368 LYS 200 GLN 202 369 LYS 200 GLU 203 370 MET 201 GLU 203 371 MET 201 LEU 204 372 MET 201 ALA 205 373 GLN 202 LEU 204 374 GLN 202 ALA 205 375 GLU 203 ALA 205 376 GLU 203 GLN 206 377 LEU 204 GLN 206 378 LEU 204 VAL 207 379 ALA 205 VAL 207 380 ALA 205 SER 208 381 GLN 206 SER 208 382 VAL 207 GLN 209 383 SER 208 LYS 210 384 SER 208 LEU 211 385 GLN 209 LEU 211 386 GLN 209 MET 212 387 LYS 210 MET 212 388 LYS 210 GLU 213 389 LYS 210 ILE 214 390 LEU 211 GLU 213 391 LEU 211 ILE 214 392 LEU 211 ALA 215 393 MET 212 ILE 214 394 MET 212 ALA 215 395 GLU 213 ALA 215 Hairpins: LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -207.788848548522 VDW energy between peptide-group centers: -396.603645993363 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.57330 2 VAL 7 ASN 28 -0.68554 3 VAL 7 THR 29 -0.64581 4 THR 8 LYS 27 -0.36369 5 PRO 9 LYS 27 -0.45130 6 LEU 10 ALA 26 -0.46130 7 LEU 10 GLN 55 -0.46493 8 LEU 10 GLY 56 -0.30126 9 SER 11 ILE 25 -0.77128 10 SER 11 GLN 55 -0.94603 11 LEU 12 THR 23 -0.48373 12 LEU 12 LEU 24 -0.44188 13 LEU 12 LEU 54 -0.54750 14 GLY 13 VAL 53 -0.44362 15 ILE 14 MET 21 -0.32230 16 GLU 15 GLY 19 -0.65309 17 GLU 15 VAL 20 -1.18163 18 THR 16 GLY 18 -1.66819 19 GLY 19 ARG 60 -0.64494 20 VAL 20 LYS 59 -0.44877 21 VAL 20 ARG 60 -0.68069 22 PRO 32 ILE 91 -0.47076 23 THR 33 ASP 90 -0.49126 24 LYS 34 THR 88 -0.31431 25 LYS 34 PHE 89 -0.45652 26 HIS 35 THR 88 -0.50970 27 SER 36 VAL 87 -0.50209 28 PHE 39 ARG 219 -0.91602 29 THR 41 ARG 80 -0.33344 30 GLU 43 ASN 45 -0.74908 31 GLU 43 PRO 79 -0.39047 32 ASP 44 ALA 78 -0.31657 33 SER 47 ASP 73 -0.34202 34 SER 47 GLY 74 -0.33459 35 ALA 48 LEU 72 -0.35244 36 VAL 49 ASN 71 -0.31913 37 VAL 49 THR 223 -0.67849 38 SER 50 PHE 70 -0.79138 39 ILE 51 GLN 69 -0.80813 40 HIS 52 GLY 68 -0.70285 41 VAL 53 SER 66 -1.10873 42 VAL 53 LEU 67 -0.30366 43 LEU 54 ASN 64 -0.40383 44 LEU 54 LYS 65 -0.59070 45 ARG 60 ALA 62 -0.97736 46 ALA 61 ASP 63 -0.87557 47 PRO 79 GLY 81 -0.52065 48 ILE 85 ALA 101 -0.79287 49 PHE 89 HIS 98 -0.43276 50 ASP 90 LEU 97 -0.74372 51 ILE 91 GLY 95 -0.44603 52 ILE 91 ILE 96 -0.41929 53 ASP 92 ASP 94 -0.90309 54 ILE 96 ILE 114 -0.35145 55 LEU 97 THR 113 -0.52499 56 HIS 98 ILE 112 -0.53357 57 VAL 99 LYS 111 -0.43154 58 SER 100 GLU 109 -0.50541 59 SER 100 GLN 110 -0.41881 60 ALA 101 LYS 108 -0.48136 61 LYS 102 GLY 107 -0.87853 62 LYS 102 LYS 108 -0.34655 63 ASP 103 ASN 105 -0.69979 64 LYS 115 SER 117 -0.93948 65 LEU 120 GLU 124 -0.37688 66 ASN 121 ASP 123 -1.04491 67 ASN 121 GLU 124 -0.44501 68 GLU 122 GLU 124 -0.94543 69 GLU 122 ILE 125 -0.43608 70 ASP 123 ILE 125 -1.27837 71 ASP 123 GLN 126 -0.48496 72 GLU 124 GLN 126 -1.59157 73 GLU 124 LYS 127 -0.56135 74 ILE 125 LYS 127 -1.05653 75 ILE 125 MET 128 -0.36536 76 GLN 126 MET 128 -0.96729 77 GLN 126 VAL 129 -0.54565 78 LYS 127 VAL 129 -1.33174 79 LYS 127 ARG 130 -0.62357 80 MET 128 ARG 130 -1.04008 81 MET 128 ASP 131 -0.48687 82 VAL 129 ASP 131 -0.84597 83 ARG 130 ALA 132 -0.66462 84 ARG 130 GLU 133 -0.36973 85 ASP 131 GLU 133 -1.42152 86 ASP 131 ALA 134 -0.46899 87 ALA 132 ALA 134 -0.91851 88 ALA 132 ASN 135 -0.44761 89 GLU 133 ASN 135 -0.89281 90 ASN 135 GLU 137 -1.43055 91 ASN 135 ALA 138 -0.50753 92 ALA 136 ALA 138 -1.04430 93 ALA 136 ASP 139 -0.50534 94 GLU 137 ASP 139 -1.34856 95 GLU 137 ARG 140 -0.54852 96 ALA 138 ARG 140 -1.42266 97 ALA 138 LYS 141 -0.58823 98 ASP 139 LYS 141 -1.22654 99 ASP 139 PHE 142 -0.51874 100 ARG 140 PHE 142 -0.85830 101 ARG 140 GLU 143 -0.46042 102 LYS 141 GLU 143 -1.35275 103 LYS 141 GLU 144 -0.38187 104 PHE 142 GLU 144 -0.77110 105 PHE 142 LEU 145 -0.34401 106 GLU 143 LEU 145 -1.03667 107 GLU 143 VAL 146 -0.38219 108 GLU 144 VAL 146 -0.97460 109 GLU 144 GLN 147 -0.39379 110 LEU 145 GLN 147 -1.01418 111 LEU 145 THR 148 -0.44478 112 VAL 146 THR 148 -0.80210 113 VAL 146 ARG 149 -0.48453 114 GLN 147 ARG 149 -1.12861 115 GLN 147 ASN 150 -0.44907 116 THR 148 ASN 150 -0.80561 117 ARG 149 GLN 151 -0.88381 118 ARG 149 GLY 152 -0.37829 119 ASN 150 GLY 152 -0.96793 120 ASN 150 ASP 153 -0.38001 121 GLN 151 ASP 153 -1.35331 122 GLN 151 HIS 154 -0.66059 123 GLY 152 HIS 154 -2.11960 124 GLY 152 LEU 155 -0.81055 125 ASP 153 LEU 155 -1.19774 126 ASP 153 LEU 156 -0.50077 127 HIS 154 LEU 156 -0.99139 128 HIS 154 HIS 157 -0.47757 129 LEU 155 HIS 157 -0.90458 130 LEU 155 SER 158 -0.50256 131 LEU 156 SER 158 -0.96059 132 LEU 156 THR 159 -0.50790 133 HIS 157 THR 159 -1.03772 134 HIS 157 ARG 160 -0.34550 135 SER 158 ARG 160 -0.77640 136 SER 158 LYS 161 -0.44973 137 THR 159 LYS 161 -1.10978 138 LYS 161 VAL 163 -1.09831 139 LYS 161 GLU 164 -0.38758 140 GLN 162 GLU 164 -1.03817 141 GLN 162 GLU 165 -0.38931 142 VAL 163 GLU 165 -1.13679 143 VAL 163 ALA 166 -0.43360 144 GLU 164 ALA 166 -0.96294 145 ALA 166 ASP 168 -1.05692 146 ALA 166 LYS 169 -0.45127 147 GLY 167 LYS 169 -0.70065 148 PRO 171 ASP 173 -1.20156 149 PRO 171 ASP 174 -0.60834 150 ALA 172 ASP 174 -1.31494 151 ALA 172 LYS 175 -0.46260 152 ASP 173 LYS 175 -0.90343 153 ASP 174 THR 176 -0.71416 154 LYS 175 ALA 177 -0.77814 155 LYS 175 ILE 178 -0.36229 156 THR 176 ILE 178 -0.95673 157 THR 176 GLU 179 -0.39004 158 ALA 177 GLU 179 -1.01416 159 ALA 177 SER 180 -0.57280 160 ILE 178 SER 180 -1.41664 161 ILE 178 ALA 181 -0.63694 162 GLU 179 ALA 181 -1.11959 163 GLU 179 LEU 182 -0.42902 164 SER 180 LEU 182 -0.97123 165 SER 180 THR 183 -0.39303 166 ALA 181 THR 183 -1.01836 167 ALA 181 ALA 184 -0.49254 168 LEU 182 ALA 184 -1.19780 169 LEU 182 LEU 185 -0.51024 170 THR 183 LEU 185 -1.12323 171 THR 183 GLU 186 -0.40269 172 ALA 184 GLU 186 -1.01858 173 ALA 184 THR 187 -0.47389 174 LEU 185 THR 187 -1.18085 175 LEU 185 ALA 188 -0.49537 176 GLU 186 ALA 188 -1.10291 177 GLU 186 LEU 189 -0.36401 178 THR 187 LEU 189 -1.11058 179 ALA 188 LYS 190 -0.78371 180 ASP 193 ALA 195 -1.07385 181 ASP 193 ALA 196 -0.40995 182 LYS 194 ALA 196 -1.17176 183 LYS 194 ILE 197 -0.56539 184 ALA 195 ILE 197 -1.27939 185 ALA 195 GLU 198 -0.65848 186 ALA 196 GLU 198 -1.23552 187 ALA 196 ALA 199 -0.34764 188 ILE 197 ALA 199 -0.73096 189 ILE 197 LYS 200 -0.39278 190 GLU 198 LYS 200 -1.15348 191 GLU 198 MET 201 -0.47408 192 ALA 199 MET 201 -1.15461 193 ALA 199 GLN 202 -0.55436 194 LYS 200 GLN 202 -1.94219 195 LYS 200 GLU 203 -0.54060 196 MET 201 GLU 203 -0.96484 197 MET 201 LEU 204 -0.42939 198 GLN 202 LEU 204 -1.32648 199 GLN 202 ALA 205 -0.59596 200 GLU 203 ALA 205 -1.14892 201 GLU 203 GLN 206 -0.37927 202 LEU 204 GLN 206 -0.93825 203 LEU 204 VAL 207 -0.41931 204 ALA 205 VAL 207 -0.75258 205 SER 208 LYS 210 -0.86033 206 SER 208 LEU 211 -0.36362 207 GLN 209 LEU 211 -0.82325 208 GLN 209 MET 212 -0.36953 209 LYS 210 MET 212 -1.21514 210 LYS 210 GLU 213 -0.47946 211 LEU 211 GLU 213 -1.18253 212 LEU 211 ILE 214 -0.58313 213 MET 212 ILE 214 -1.08458 214 MET 212 ALA 215 -0.51856 215 GLU 213 ALA 215 -0.97663 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.57330 2 VAL 7 ASN 28 -0.68554 3 PRO 9 LYS 27 -0.45130 4 LEU 10 ALA 26 -0.46130 5 LEU 10 GLY 56 -0.30126 6 SER 11 ILE 25 -0.77128 7 SER 11 GLN 55 -0.94603 8 LEU 12 THR 23 -0.48373 9 LEU 12 LEU 54 -0.54750 10 GLY 13 VAL 53 -0.44362 11 ILE 14 MET 21 -0.32230 12 GLU 15 VAL 20 -1.18163 13 THR 16 GLY 18 -1.66819 14 VAL 20 ARG 60 -0.68069 15 PRO 32 ILE 91 -0.47076 16 THR 33 ASP 90 -0.49126 17 LYS 34 PHE 89 -0.45652 18 HIS 35 THR 88 -0.50970 19 SER 36 VAL 87 -0.50209 20 PHE 39 ARG 219 -0.91602 21 THR 41 ARG 80 -0.33344 22 GLU 43 ASN 45 -0.74908 23 GLU 43 PRO 79 -0.39047 24 ASP 44 ALA 78 -0.31657 25 SER 47 ASP 73 -0.34202 26 ALA 48 LEU 72 -0.35244 27 VAL 49 ASN 71 -0.31913 28 VAL 49 THR 223 -0.67849 29 SER 50 PHE 70 -0.79138 30 ILE 51 GLN 69 -0.80813 31 HIS 52 GLY 68 -0.70285 32 VAL 53 SER 66 -1.10873 33 LEU 54 LYS 65 -0.59070 34 ARG 60 ALA 62 -0.97736 35 ALA 61 ASP 63 -0.87557 36 PRO 79 GLY 81 -0.52065 37 ILE 85 ALA 101 -0.79287 38 PHE 89 HIS 98 -0.43276 39 ASP 90 LEU 97 -0.74372 40 ILE 91 GLY 95 -0.44603 41 ASP 92 ASP 94 -0.90309 42 ILE 96 ILE 114 -0.35145 43 LEU 97 THR 113 -0.52499 44 HIS 98 ILE 112 -0.53357 45 VAL 99 LYS 111 -0.43154 46 SER 100 GLU 109 -0.50541 47 ALA 101 LYS 108 -0.48136 48 LYS 102 GLY 107 -0.87853 49 ASP 103 ASN 105 -0.69979 50 LYS 115 SER 117 -0.93948 51 LEU 120 GLU 124 -0.37688 52 ASN 121 ASP 123 -1.04491 53 ASN 121 GLU 124 -0.44501 54 GLU 122 GLU 124 -0.94543 55 GLU 122 ILE 125 -0.43608 56 ASP 123 ILE 125 -1.27837 57 ASP 123 GLN 126 -0.48496 58 GLU 124 GLN 126 -1.59157 59 GLU 124 LYS 127 -0.56135 60 ILE 125 LYS 127 -1.05653 61 ILE 125 MET 128 -0.36536 62 GLN 126 MET 128 -0.96729 63 GLN 126 VAL 129 -0.54565 64 LYS 127 VAL 129 -1.33174 65 LYS 127 ARG 130 -0.62357 66 MET 128 ARG 130 -1.04008 67 MET 128 ASP 131 -0.48687 68 VAL 129 ASP 131 -0.84597 69 ARG 130 ALA 132 -0.66462 70 ARG 130 GLU 133 -0.36973 71 ASP 131 GLU 133 -1.42152 72 ASP 131 ALA 134 -0.46899 73 ALA 132 ALA 134 -0.91851 74 ALA 132 ASN 135 -0.44761 75 GLU 133 ASN 135 -0.89281 76 ASN 135 GLU 137 -1.43055 77 ASN 135 ALA 138 -0.50753 78 ALA 136 ALA 138 -1.04430 79 ALA 136 ASP 139 -0.50534 80 GLU 137 ASP 139 -1.34856 81 GLU 137 ARG 140 -0.54852 82 ALA 138 ARG 140 -1.42266 83 ALA 138 LYS 141 -0.58823 84 ASP 139 LYS 141 -1.22654 85 ASP 139 PHE 142 -0.51874 86 ARG 140 PHE 142 -0.85830 87 ARG 140 GLU 143 -0.46042 88 LYS 141 GLU 143 -1.35275 89 LYS 141 GLU 144 -0.38187 90 PHE 142 GLU 144 -0.77110 91 PHE 142 LEU 145 -0.34401 92 GLU 143 LEU 145 -1.03667 93 GLU 143 VAL 146 -0.38219 94 GLU 144 VAL 146 -0.97460 95 GLU 144 GLN 147 -0.39379 96 LEU 145 GLN 147 -1.01418 97 LEU 145 THR 148 -0.44478 98 VAL 146 THR 148 -0.80210 99 VAL 146 ARG 149 -0.48453 100 GLN 147 ARG 149 -1.12861 101 GLN 147 ASN 150 -0.44907 102 THR 148 ASN 150 -0.80561 103 ARG 149 GLN 151 -0.88381 104 ARG 149 GLY 152 -0.37829 105 ASN 150 GLY 152 -0.96793 106 ASN 150 ASP 153 -0.38001 107 GLN 151 ASP 153 -1.35331 108 GLN 151 HIS 154 -0.66059 109 GLY 152 HIS 154 -2.11960 110 GLY 152 LEU 155 -0.81055 111 ASP 153 LEU 155 -1.19774 112 ASP 153 LEU 156 -0.50077 113 HIS 154 LEU 156 -0.99139 114 HIS 154 HIS 157 -0.47757 115 LEU 155 HIS 157 -0.90458 116 LEU 155 SER 158 -0.50256 117 LEU 156 SER 158 -0.96059 118 LEU 156 THR 159 -0.50790 119 HIS 157 THR 159 -1.03772 120 HIS 157 ARG 160 -0.34550 121 SER 158 ARG 160 -0.77640 122 SER 158 LYS 161 -0.44973 123 THR 159 LYS 161 -1.10978 124 LYS 161 VAL 163 -1.09831 125 LYS 161 GLU 164 -0.38758 126 GLN 162 GLU 164 -1.03817 127 GLN 162 GLU 165 -0.38931 128 VAL 163 GLU 165 -1.13679 129 VAL 163 ALA 166 -0.43360 130 GLU 164 ALA 166 -0.96294 131 ALA 166 ASP 168 -1.05692 132 ALA 166 LYS 169 -0.45127 133 GLY 167 LYS 169 -0.70065 134 PRO 171 ASP 173 -1.20156 135 PRO 171 ASP 174 -0.60834 136 ALA 172 ASP 174 -1.31494 137 ALA 172 LYS 175 -0.46260 138 ASP 173 LYS 175 -0.90343 139 ASP 174 THR 176 -0.71416 140 LYS 175 ALA 177 -0.77814 141 LYS 175 ILE 178 -0.36229 142 THR 176 ILE 178 -0.95673 143 THR 176 GLU 179 -0.39004 144 ALA 177 GLU 179 -1.01416 145 ALA 177 SER 180 -0.57280 146 ILE 178 SER 180 -1.41664 147 ILE 178 ALA 181 -0.63694 148 GLU 179 ALA 181 -1.11959 149 GLU 179 LEU 182 -0.42902 150 SER 180 LEU 182 -0.97123 151 SER 180 THR 183 -0.39303 152 ALA 181 THR 183 -1.01836 153 ALA 181 ALA 184 -0.49254 154 LEU 182 ALA 184 -1.19780 155 LEU 182 LEU 185 -0.51024 156 THR 183 LEU 185 -1.12323 157 THR 183 GLU 186 -0.40269 158 ALA 184 GLU 186 -1.01858 159 ALA 184 THR 187 -0.47389 160 LEU 185 THR 187 -1.18085 161 LEU 185 ALA 188 -0.49537 162 GLU 186 ALA 188 -1.10291 163 GLU 186 LEU 189 -0.36401 164 THR 187 LEU 189 -1.11058 165 ALA 188 LYS 190 -0.78371 166 ASP 193 ALA 195 -1.07385 167 ASP 193 ALA 196 -0.40995 168 LYS 194 ALA 196 -1.17176 169 LYS 194 ILE 197 -0.56539 170 ALA 195 ILE 197 -1.27939 171 ALA 195 GLU 198 -0.65848 172 ALA 196 GLU 198 -1.23552 173 ALA 196 ALA 199 -0.34764 174 ILE 197 ALA 199 -0.73096 175 ILE 197 LYS 200 -0.39278 176 GLU 198 LYS 200 -1.15348 177 GLU 198 MET 201 -0.47408 178 ALA 199 MET 201 -1.15461 179 ALA 199 GLN 202 -0.55436 180 LYS 200 GLN 202 -1.94219 181 LYS 200 GLU 203 -0.54060 182 MET 201 GLU 203 -0.96484 183 MET 201 LEU 204 -0.42939 184 GLN 202 LEU 204 -1.32648 185 GLN 202 ALA 205 -0.59596 186 GLU 203 ALA 205 -1.14892 187 GLU 203 GLN 206 -0.37927 188 LEU 204 GLN 206 -0.93825 189 LEU 204 VAL 207 -0.41931 190 ALA 205 VAL 207 -0.75258 191 SER 208 LYS 210 -0.86033 192 SER 208 LEU 211 -0.36362 193 GLN 209 LEU 211 -0.82325 194 GLN 209 MET 212 -0.36953 195 LYS 210 MET 212 -1.21514 196 LYS 210 GLU 213 -0.47946 197 LEU 211 GLU 213 -1.18253 198 LEU 211 ILE 214 -0.58313 199 MET 212 ILE 214 -1.08458 200 MET 212 ALA 215 -0.51856 201 GLU 213 ALA 215 -0.97663 Helix 1 121 132 Helix 2 135 151 Helix 3 152 162 Helix 4 174 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 46 52 73 67 antiparallel beta 5 95 99 114 110 antiparallel beta 6 99 102 109 106 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 32 37 92 87 beta 47 53 74 68 beta 96 100 115 111 beta 100 103 110 107 helix 122 133 helix 136 152 helix 153 163 helix 175 191 helix 194 209 helix 210 216 roznica 0.362750774864746 1 roznica 0.362719536298649 1 roznica 0.362676760400893 1 roznica 0.362623556389823 1 roznica 0.362561442162345 1 roznica 0.362492307277748 1 roznica 0.362418375472555 1 roznica 0.362342166100382 1 roznica 0.362266453940978 1 roznica 0.362194227355245 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 LEU 24 19 SER 11 ILE 25 20 SER 11 ALA 26 21 SER 11 LEU 54 22 SER 11 GLN 55 23 SER 11 GLY 56 24 LEU 12 THR 22 25 LEU 12 THR 23 26 LEU 12 LEU 24 27 LEU 12 VAL 53 28 LEU 12 LEU 54 29 LEU 12 GLN 55 30 GLY 13 MET 21 31 GLY 13 THR 22 32 GLY 13 THR 23 33 GLY 13 HIS 52 34 GLY 13 VAL 53 35 ILE 14 VAL 20 36 ILE 14 MET 21 37 ILE 14 ILE 51 38 ILE 14 HIS 52 39 GLU 15 MET 17 40 GLU 15 GLY 18 41 GLU 15 GLY 19 42 GLU 15 VAL 20 43 GLU 15 MET 21 44 GLU 15 LEU 221 45 THR 16 GLY 18 46 THR 16 GLY 19 47 THR 16 LEU 220 48 THR 16 LEU 221 49 MET 17 GLY 19 50 GLY 19 LYS 59 51 GLY 19 ARG 60 52 GLY 19 ALA 61 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 PRO 32 ASP 92 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 GLU 43 ARG 80 93 ASP 44 GLN 46 94 ASP 44 PRO 77 95 ASP 44 ALA 78 96 ASP 44 PRO 79 97 ASN 45 SER 47 98 ASN 45 PRO 77 99 GLN 46 ALA 48 100 SER 47 ASP 73 101 SER 47 GLY 74 102 ALA 48 ASN 71 103 ALA 48 LEU 72 104 ALA 48 ASP 73 105 ALA 48 THR 223 106 VAL 49 PHE 70 107 VAL 49 ASN 71 108 VAL 49 LEU 222 109 VAL 49 THR 223 110 SER 50 GLN 69 111 SER 50 PHE 70 112 SER 50 ASN 71 113 ILE 51 GLY 68 114 ILE 51 GLN 69 115 ILE 51 PHE 70 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 LEU 72 GLY 74 138 ASP 73 ILE 75 139 ILE 75 PRO 77 140 ALA 78 ARG 80 141 PRO 79 GLY 81 142 ARG 80 MET 82 143 GLY 81 PRO 83 144 ILE 85 ALA 101 145 ILE 85 LYS 102 146 GLU 86 SER 100 147 GLU 86 ALA 101 148 VAL 87 VAL 99 149 VAL 87 SER 100 150 THR 88 HIS 98 151 THR 88 VAL 99 152 PHE 89 LEU 97 153 PHE 89 HIS 98 154 ASP 90 ILE 96 155 ASP 90 LEU 97 156 ILE 91 ALA 93 157 ILE 91 ASP 94 158 ILE 91 GLY 95 159 ILE 91 ILE 96 160 ILE 91 LEU 97 161 ASP 92 ASP 94 162 ASP 92 GLY 95 163 ALA 93 GLY 95 164 ASP 94 ILE 96 165 GLY 95 LYS 115 166 ILE 96 THR 113 167 ILE 96 ILE 114 168 ILE 96 LYS 115 169 LEU 97 ILE 112 170 LEU 97 THR 113 171 HIS 98 LYS 111 172 HIS 98 ILE 112 173 HIS 98 THR 113 174 VAL 99 GLN 110 175 VAL 99 LYS 111 176 SER 100 GLU 109 177 SER 100 GLN 110 178 ALA 101 LYS 108 179 ALA 101 GLU 109 180 LYS 102 LYS 104 181 LYS 102 ASN 105 182 LYS 102 SER 106 183 LYS 102 GLY 107 184 LYS 102 LYS 108 185 ASP 103 ASN 105 186 ASP 103 SER 106 187 ASP 103 GLY 107 188 LYS 104 SER 106 189 ASN 105 GLY 107 190 SER 106 LYS 108 191 ILE 114 ALA 116 192 ILE 114 SER 117 193 LYS 115 SER 117 194 ALA 116 SER 118 195 LEU 120 GLU 122 196 LEU 120 ASP 123 197 LEU 120 GLU 124 198 ASN 121 ASP 123 199 ASN 121 GLU 124 200 ASN 121 ILE 125 201 GLU 122 GLU 124 202 GLU 122 ILE 125 203 ASP 123 ILE 125 204 ASP 123 GLN 126 205 GLU 124 GLN 126 206 GLU 124 LYS 127 207 ILE 125 LYS 127 208 ILE 125 MET 128 209 GLN 126 MET 128 210 GLN 126 VAL 129 211 GLN 126 ARG 130 212 LYS 127 VAL 129 213 LYS 127 ARG 130 214 LYS 127 ASP 131 215 MET 128 ARG 130 216 MET 128 ASP 131 217 MET 128 ALA 132 218 VAL 129 ASP 131 219 VAL 129 ALA 132 220 ARG 130 ALA 132 221 ARG 130 GLU 133 222 ASP 131 GLU 133 223 ASP 131 ALA 134 224 ASP 131 ASN 135 225 ALA 132 ALA 134 226 ALA 132 ASN 135 227 GLU 133 ASN 135 228 ALA 134 ALA 136 229 ASN 135 GLU 137 230 ASN 135 ALA 138 231 ASN 135 ASP 139 232 ALA 136 ALA 138 233 ALA 136 ASP 139 234 ALA 136 ARG 140 235 GLU 137 ASP 139 236 GLU 137 ARG 140 237 ALA 138 ARG 140 238 ALA 138 LYS 141 239 ALA 138 PHE 142 240 ASP 139 LYS 141 241 ASP 139 PHE 142 242 ASP 139 GLU 143 243 ARG 140 PHE 142 244 ARG 140 GLU 143 245 LYS 141 GLU 143 246 LYS 141 GLU 144 247 PHE 142 GLU 144 248 PHE 142 LEU 145 249 GLU 143 LEU 145 250 GLU 143 VAL 146 251 GLU 144 VAL 146 252 GLU 144 GLN 147 253 GLU 144 THR 148 254 LEU 145 GLN 147 255 LEU 145 THR 148 256 LEU 145 ARG 149 257 VAL 146 THR 148 258 VAL 146 ARG 149 259 VAL 146 ASN 150 260 GLN 147 ARG 149 261 GLN 147 ASN 150 262 THR 148 ASN 150 263 THR 148 GLN 151 264 ARG 149 GLN 151 265 ARG 149 GLY 152 266 ASN 150 GLY 152 267 ASN 150 ASP 153 268 GLN 151 ASP 153 269 GLN 151 HIS 154 270 GLN 151 LEU 155 271 GLY 152 HIS 154 272 GLY 152 LEU 155 273 GLY 152 LEU 156 274 ASP 153 LEU 155 275 ASP 153 LEU 156 276 ASP 153 HIS 157 277 HIS 154 LEU 156 278 HIS 154 HIS 157 279 HIS 154 SER 158 280 LEU 155 HIS 157 281 LEU 155 SER 158 282 LEU 155 THR 159 283 LEU 156 SER 158 284 LEU 156 THR 159 285 HIS 157 THR 159 286 HIS 157 ARG 160 287 SER 158 ARG 160 288 SER 158 LYS 161 289 THR 159 LYS 161 290 THR 159 GLN 162 291 ARG 160 GLN 162 292 ARG 160 VAL 163 293 LYS 161 VAL 163 294 LYS 161 GLU 164 295 GLN 162 GLU 164 296 GLN 162 GLU 165 297 VAL 163 GLU 165 298 VAL 163 ALA 166 299 GLU 164 ALA 166 300 GLU 165 GLY 167 301 ALA 166 ASP 168 302 ALA 166 LYS 169 303 GLY 167 LYS 169 304 ASP 168 LEU 170 305 LEU 170 ALA 172 306 LEU 170 ASP 173 307 LEU 170 ASP 174 308 PRO 171 ASP 173 309 PRO 171 ASP 174 310 PRO 171 LYS 175 311 ALA 172 ASP 174 312 ALA 172 LYS 175 313 ASP 173 LYS 175 314 ASP 173 THR 176 315 ASP 174 THR 176 316 ASP 174 ALA 177 317 LYS 175 ALA 177 318 LYS 175 ILE 178 319 THR 176 ILE 178 320 THR 176 GLU 179 321 ALA 177 GLU 179 322 ALA 177 SER 180 323 ALA 177 ALA 181 324 ILE 178 SER 180 325 ILE 178 ALA 181 326 ILE 178 LEU 182 327 GLU 179 ALA 181 328 GLU 179 LEU 182 329 SER 180 LEU 182 330 SER 180 THR 183 331 ALA 181 THR 183 332 ALA 181 ALA 184 333 ALA 181 LEU 185 334 LEU 182 ALA 184 335 LEU 182 LEU 185 336 THR 183 LEU 185 337 THR 183 GLU 186 338 ALA 184 GLU 186 339 ALA 184 THR 187 340 ALA 184 ALA 188 341 LEU 185 THR 187 342 LEU 185 ALA 188 343 GLU 186 ALA 188 344 GLU 186 LEU 189 345 THR 187 LEU 189 346 THR 187 LYS 190 347 ALA 188 LYS 190 348 LEU 189 GLY 191 349 GLY 191 ASP 193 350 GLU 192 LYS 194 351 ASP 193 ALA 195 352 ASP 193 ALA 196 353 LYS 194 ALA 196 354 LYS 194 ILE 197 355 LYS 194 GLU 198 356 ALA 195 ILE 197 357 ALA 195 GLU 198 358 ALA 196 GLU 198 359 ALA 196 ALA 199 360 ILE 197 ALA 199 361 ILE 197 LYS 200 362 ILE 197 MET 201 363 GLU 198 LYS 200 364 GLU 198 MET 201 365 ALA 199 MET 201 366 ALA 199 GLN 202 367 LYS 200 GLN 202 368 LYS 200 GLU 203 369 MET 201 GLU 203 370 MET 201 LEU 204 371 MET 201 ALA 205 372 GLN 202 LEU 204 373 GLN 202 ALA 205 374 GLU 203 ALA 205 375 GLU 203 GLN 206 376 LEU 204 GLN 206 377 LEU 204 VAL 207 378 ALA 205 VAL 207 379 ALA 205 SER 208 380 GLN 206 SER 208 381 VAL 207 GLN 209 382 SER 208 LYS 210 383 SER 208 LEU 211 384 GLN 209 LEU 211 385 GLN 209 MET 212 386 LYS 210 MET 212 387 LYS 210 GLU 213 388 LYS 210 ILE 214 389 LEU 211 GLU 213 390 LEU 211 ILE 214 391 LEU 211 ALA 215 392 MET 212 ILE 214 393 MET 212 ALA 215 394 GLU 213 ALA 215 Hairpins: LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -207.900997458395 VDW energy between peptide-group centers: -396.350807185896 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.57889 2 VAL 7 ASN 28 -0.68373 3 VAL 7 THR 29 -0.64876 4 THR 8 LYS 27 -0.36229 5 PRO 9 LYS 27 -0.44893 6 LEU 10 ALA 26 -0.46584 7 LEU 10 GLN 55 -0.46596 8 LEU 10 GLY 56 -0.30047 9 SER 11 ILE 25 -0.78007 10 SER 11 GLN 55 -0.94509 11 LEU 12 THR 23 -0.48548 12 LEU 12 LEU 24 -0.44423 13 LEU 12 LEU 54 -0.54331 14 GLY 13 VAL 53 -0.44055 15 ILE 14 MET 21 -0.32293 16 GLU 15 GLY 19 -0.65260 17 GLU 15 VAL 20 -1.15983 18 THR 16 GLY 18 -1.67773 19 GLY 19 ARG 60 -0.64238 20 VAL 20 LYS 59 -0.44905 21 VAL 20 ARG 60 -0.68569 22 PRO 32 ILE 91 -0.46500 23 THR 33 ASP 90 -0.49028 24 LYS 34 THR 88 -0.31480 25 LYS 34 PHE 89 -0.45521 26 HIS 35 THR 88 -0.50930 27 SER 36 VAL 87 -0.49889 28 PHE 39 ARG 219 -0.90906 29 THR 41 ARG 80 -0.33410 30 GLU 43 ASN 45 -0.73877 31 GLU 43 PRO 79 -0.39800 32 ASP 44 ALA 78 -0.31241 33 SER 47 ASP 73 -0.34143 34 SER 47 GLY 74 -0.33636 35 ALA 48 LEU 72 -0.35467 36 VAL 49 ASN 71 -0.31945 37 VAL 49 THR 223 -0.67926 38 SER 50 PHE 70 -0.78969 39 ILE 51 GLN 69 -0.80141 40 HIS 52 GLY 68 -0.70316 41 VAL 53 SER 66 -1.11649 42 VAL 53 LEU 67 -0.30190 43 LEU 54 ASN 64 -0.40207 44 LEU 54 LYS 65 -0.59134 45 ARG 60 ALA 62 -0.98077 46 ALA 61 ASP 63 -0.87637 47 PRO 79 GLY 81 -0.51861 48 ILE 85 ALA 101 -0.78734 49 PHE 89 HIS 98 -0.43388 50 ASP 90 LEU 97 -0.73867 51 ILE 91 GLY 95 -0.44490 52 ILE 91 ILE 96 -0.41982 53 ASP 92 ASP 94 -0.90391 54 ILE 96 ILE 114 -0.35172 55 LEU 97 THR 113 -0.51949 56 HIS 98 ILE 112 -0.53570 57 VAL 99 LYS 111 -0.43375 58 SER 100 GLU 109 -0.50142 59 SER 100 GLN 110 -0.41984 60 ALA 101 LYS 108 -0.47497 61 LYS 102 GLY 107 -0.86365 62 LYS 102 LYS 108 -0.34393 63 ASP 103 ASN 105 -0.69759 64 LYS 115 SER 117 -0.95193 65 LEU 120 GLU 124 -0.37768 66 ASN 121 ASP 123 -1.05092 67 ASN 121 GLU 124 -0.44961 68 GLU 122 GLU 124 -0.97248 69 GLU 122 ILE 125 -0.43664 70 ASP 123 ILE 125 -1.24993 71 ASP 123 GLN 126 -0.48070 72 GLU 124 GLN 126 -1.59829 73 GLU 124 LYS 127 -0.56090 74 ILE 125 LYS 127 -1.07833 75 ILE 125 MET 128 -0.36878 76 GLN 126 MET 128 -0.98512 77 GLN 126 VAL 129 -0.55256 78 LYS 127 VAL 129 -1.36710 79 LYS 127 ARG 130 -0.62303 80 MET 128 ARG 130 -1.02895 81 MET 128 ASP 131 -0.48248 82 VAL 129 ASP 131 -0.85316 83 ARG 130 ALA 132 -0.66091 84 ARG 130 GLU 133 -0.36719 85 ASP 131 GLU 133 -1.43533 86 ASP 131 ALA 134 -0.47143 87 ALA 132 ALA 134 -0.92380 88 ALA 132 ASN 135 -0.45484 89 GLU 133 ASN 135 -0.91404 90 ASN 135 GLU 137 -1.42843 91 ASN 135 ALA 138 -0.50612 92 ALA 136 ALA 138 -1.04271 93 ALA 136 ASP 139 -0.51032 94 GLU 137 ASP 139 -1.38038 95 GLU 137 ARG 140 -0.55412 96 ALA 138 ARG 140 -1.40283 97 ALA 138 LYS 141 -0.58631 98 ASP 139 LYS 141 -1.22133 99 ASP 139 PHE 142 -0.50553 100 ARG 140 PHE 142 -0.83783 101 ARG 140 GLU 143 -0.45747 102 LYS 141 GLU 143 -1.36158 103 LYS 141 GLU 144 -0.38504 104 PHE 142 GLU 144 -0.78068 105 PHE 142 LEU 145 -0.34846 106 GLU 143 LEU 145 -1.04891 107 GLU 143 VAL 146 -0.38222 108 GLU 144 VAL 146 -0.95585 109 GLU 144 GLN 147 -0.38978 110 LEU 145 GLN 147 -1.01313 111 LEU 145 THR 148 -0.44137 112 VAL 146 THR 148 -0.79710 113 VAL 146 ARG 149 -0.48599 114 GLN 147 ARG 149 -1.15293 115 GLN 147 ASN 150 -0.45095 116 THR 148 ASN 150 -0.80306 117 ARG 149 GLN 151 -0.89170 118 ARG 149 GLY 152 -0.38075 119 ASN 150 GLY 152 -0.97293 120 ASN 150 ASP 153 -0.38306 121 GLN 151 ASP 153 -1.36543 122 GLN 151 HIS 154 -0.66693 123 GLY 152 HIS 154 -2.12301 124 GLY 152 LEU 155 -0.81385 125 ASP 153 LEU 155 -1.19885 126 ASP 153 LEU 156 -0.50090 127 HIS 154 LEU 156 -0.98821 128 HIS 154 HIS 157 -0.47576 129 LEU 155 HIS 157 -0.90047 130 LEU 155 SER 158 -0.50083 131 LEU 156 SER 158 -0.95925 132 LEU 156 THR 159 -0.50789 133 HIS 157 THR 159 -1.03258 134 HIS 157 ARG 160 -0.33879 135 SER 158 ARG 160 -0.76731 136 SER 158 LYS 161 -0.44956 137 THR 159 LYS 161 -1.11742 138 LYS 161 VAL 163 -1.08542 139 LYS 161 GLU 164 -0.38323 140 GLN 162 GLU 164 -1.03474 141 GLN 162 GLU 165 -0.38615 142 VAL 163 GLU 165 -1.14641 143 VAL 163 ALA 166 -0.43893 144 GLU 164 ALA 166 -0.98527 145 ALA 166 ASP 168 -1.05251 146 ALA 166 LYS 169 -0.44870 147 GLY 167 LYS 169 -0.69774 148 PRO 171 ASP 173 -1.19491 149 PRO 171 ASP 174 -0.60633 150 ALA 172 ASP 174 -1.30668 151 ALA 172 LYS 175 -0.46377 152 ASP 173 LYS 175 -0.90311 153 ASP 174 THR 176 -0.72429 154 LYS 175 ALA 177 -0.78034 155 LYS 175 ILE 178 -0.36187 156 THR 176 ILE 178 -0.94398 157 THR 176 GLU 179 -0.38509 158 ALA 177 GLU 179 -1.00606 159 ALA 177 SER 180 -0.57009 160 ILE 178 SER 180 -1.41012 161 ILE 178 ALA 181 -0.63477 162 GLU 179 ALA 181 -1.10739 163 GLU 179 LEU 182 -0.42766 164 SER 180 LEU 182 -0.96680 165 SER 180 THR 183 -0.39223 166 ALA 181 THR 183 -1.01551 167 ALA 181 ALA 184 -0.48924 168 LEU 182 ALA 184 -1.18770 169 LEU 182 LEU 185 -0.50998 170 THR 183 LEU 185 -1.12395 171 THR 183 GLU 186 -0.40557 172 ALA 184 GLU 186 -1.02156 173 ALA 184 THR 187 -0.47730 174 LEU 185 THR 187 -1.18287 175 LEU 185 ALA 188 -0.49674 176 GLU 186 ALA 188 -1.09348 177 GLU 186 LEU 189 -0.36459 178 THR 187 LEU 189 -1.11148 179 ALA 188 LYS 190 -0.78402 180 ASP 193 ALA 195 -1.07290 181 ASP 193 ALA 196 -0.41135 182 LYS 194 ALA 196 -1.17199 183 LYS 194 ILE 197 -0.56783 184 ALA 195 ILE 197 -1.28745 185 ALA 195 GLU 198 -0.66245 186 ALA 196 GLU 198 -1.23613 187 ALA 196 ALA 199 -0.34554 188 ILE 197 ALA 199 -0.72848 189 ILE 197 LYS 200 -0.38923 190 GLU 198 LYS 200 -1.14497 191 GLU 198 MET 201 -0.47186 192 ALA 199 MET 201 -1.14521 193 ALA 199 GLN 202 -0.55866 194 LYS 200 GLN 202 -1.96288 195 LYS 200 GLU 203 -0.54781 196 MET 201 GLU 203 -0.96626 197 MET 201 LEU 204 -0.43072 198 GLN 202 LEU 204 -1.31522 199 GLN 202 ALA 205 -0.59227 200 GLU 203 ALA 205 -1.15211 201 GLU 203 GLN 206 -0.37629 202 LEU 204 GLN 206 -0.93401 203 LEU 204 VAL 207 -0.41862 204 ALA 205 VAL 207 -0.75545 205 SER 208 LYS 210 -0.86503 206 SER 208 LEU 211 -0.36049 207 GLN 209 LEU 211 -0.81062 208 GLN 209 MET 212 -0.36740 209 LYS 210 MET 212 -1.23709 210 LYS 210 GLU 213 -0.48017 211 LEU 211 GLU 213 -1.17915 212 LEU 211 ILE 214 -0.58513 213 MET 212 ILE 214 -1.09527 214 MET 212 ALA 215 -0.52116 215 GLU 213 ALA 215 -0.97777 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.57889 2 VAL 7 ASN 28 -0.68373 3 PRO 9 LYS 27 -0.44893 4 LEU 10 ALA 26 -0.46584 5 LEU 10 GLY 56 -0.30047 6 SER 11 ILE 25 -0.78007 7 SER 11 GLN 55 -0.94509 8 LEU 12 THR 23 -0.48548 9 LEU 12 LEU 54 -0.54331 10 GLY 13 VAL 53 -0.44055 11 ILE 14 MET 21 -0.32293 12 GLU 15 VAL 20 -1.15983 13 THR 16 GLY 18 -1.67773 14 VAL 20 ARG 60 -0.68569 15 PRO 32 ILE 91 -0.46500 16 THR 33 ASP 90 -0.49028 17 LYS 34 PHE 89 -0.45521 18 HIS 35 THR 88 -0.50930 19 SER 36 VAL 87 -0.49889 20 PHE 39 ARG 219 -0.90906 21 THR 41 ARG 80 -0.33410 22 GLU 43 ASN 45 -0.73877 23 GLU 43 PRO 79 -0.39800 24 ASP 44 ALA 78 -0.31241 25 SER 47 ASP 73 -0.34143 26 ALA 48 LEU 72 -0.35467 27 VAL 49 ASN 71 -0.31945 28 VAL 49 THR 223 -0.67926 29 SER 50 PHE 70 -0.78969 30 ILE 51 GLN 69 -0.80141 31 HIS 52 GLY 68 -0.70316 32 VAL 53 SER 66 -1.11649 33 LEU 54 LYS 65 -0.59134 34 ARG 60 ALA 62 -0.98077 35 ALA 61 ASP 63 -0.87637 36 PRO 79 GLY 81 -0.51861 37 ILE 85 ALA 101 -0.78734 38 PHE 89 HIS 98 -0.43388 39 ASP 90 LEU 97 -0.73867 40 ILE 91 GLY 95 -0.44490 41 ASP 92 ASP 94 -0.90391 42 ILE 96 ILE 114 -0.35172 43 LEU 97 THR 113 -0.51949 44 HIS 98 ILE 112 -0.53570 45 VAL 99 LYS 111 -0.43375 46 SER 100 GLU 109 -0.50142 47 ALA 101 LYS 108 -0.47497 48 LYS 102 GLY 107 -0.86365 49 ASP 103 ASN 105 -0.69759 50 LYS 115 SER 117 -0.95193 51 LEU 120 GLU 124 -0.37768 52 ASN 121 ASP 123 -1.05092 53 ASN 121 GLU 124 -0.44961 54 GLU 122 GLU 124 -0.97248 55 GLU 122 ILE 125 -0.43664 56 ASP 123 ILE 125 -1.24993 57 ASP 123 GLN 126 -0.48070 58 GLU 124 GLN 126 -1.59829 59 GLU 124 LYS 127 -0.56090 60 ILE 125 LYS 127 -1.07833 61 ILE 125 MET 128 -0.36878 62 GLN 126 MET 128 -0.98512 63 GLN 126 VAL 129 -0.55256 64 LYS 127 VAL 129 -1.36710 65 LYS 127 ARG 130 -0.62303 66 MET 128 ARG 130 -1.02895 67 MET 128 ASP 131 -0.48248 68 VAL 129 ASP 131 -0.85316 69 ARG 130 ALA 132 -0.66091 70 ARG 130 GLU 133 -0.36719 71 ASP 131 GLU 133 -1.43533 72 ASP 131 ALA 134 -0.47143 73 ALA 132 ALA 134 -0.92380 74 ALA 132 ASN 135 -0.45484 75 GLU 133 ASN 135 -0.91404 76 ASN 135 GLU 137 -1.42843 77 ASN 135 ALA 138 -0.50612 78 ALA 136 ALA 138 -1.04271 79 ALA 136 ASP 139 -0.51032 80 GLU 137 ASP 139 -1.38038 81 GLU 137 ARG 140 -0.55412 82 ALA 138 ARG 140 -1.40283 83 ALA 138 LYS 141 -0.58631 84 ASP 139 LYS 141 -1.22133 85 ASP 139 PHE 142 -0.50553 86 ARG 140 PHE 142 -0.83783 87 ARG 140 GLU 143 -0.45747 88 LYS 141 GLU 143 -1.36158 89 LYS 141 GLU 144 -0.38504 90 PHE 142 GLU 144 -0.78068 91 PHE 142 LEU 145 -0.34846 92 GLU 143 LEU 145 -1.04891 93 GLU 143 VAL 146 -0.38222 94 GLU 144 VAL 146 -0.95585 95 GLU 144 GLN 147 -0.38978 96 LEU 145 GLN 147 -1.01313 97 LEU 145 THR 148 -0.44137 98 VAL 146 THR 148 -0.79710 99 VAL 146 ARG 149 -0.48599 100 GLN 147 ARG 149 -1.15293 101 GLN 147 ASN 150 -0.45095 102 THR 148 ASN 150 -0.80306 103 ARG 149 GLN 151 -0.89170 104 ARG 149 GLY 152 -0.38075 105 ASN 150 GLY 152 -0.97293 106 ASN 150 ASP 153 -0.38306 107 GLN 151 ASP 153 -1.36543 108 GLN 151 HIS 154 -0.66693 109 GLY 152 HIS 154 -2.12301 110 GLY 152 LEU 155 -0.81385 111 ASP 153 LEU 155 -1.19885 112 ASP 153 LEU 156 -0.50090 113 HIS 154 LEU 156 -0.98821 114 HIS 154 HIS 157 -0.47576 115 LEU 155 HIS 157 -0.90047 116 LEU 155 SER 158 -0.50083 117 LEU 156 SER 158 -0.95925 118 LEU 156 THR 159 -0.50789 119 HIS 157 THR 159 -1.03258 120 HIS 157 ARG 160 -0.33879 121 SER 158 ARG 160 -0.76731 122 SER 158 LYS 161 -0.44956 123 THR 159 LYS 161 -1.11742 124 LYS 161 VAL 163 -1.08542 125 LYS 161 GLU 164 -0.38323 126 GLN 162 GLU 164 -1.03474 127 GLN 162 GLU 165 -0.38615 128 VAL 163 GLU 165 -1.14641 129 VAL 163 ALA 166 -0.43893 130 GLU 164 ALA 166 -0.98527 131 ALA 166 ASP 168 -1.05251 132 ALA 166 LYS 169 -0.44870 133 GLY 167 LYS 169 -0.69774 134 PRO 171 ASP 173 -1.19491 135 PRO 171 ASP 174 -0.60633 136 ALA 172 ASP 174 -1.30668 137 ALA 172 LYS 175 -0.46377 138 ASP 173 LYS 175 -0.90311 139 ASP 174 THR 176 -0.72429 140 LYS 175 ALA 177 -0.78034 141 LYS 175 ILE 178 -0.36187 142 THR 176 ILE 178 -0.94398 143 THR 176 GLU 179 -0.38509 144 ALA 177 GLU 179 -1.00606 145 ALA 177 SER 180 -0.57009 146 ILE 178 SER 180 -1.41012 147 ILE 178 ALA 181 -0.63477 148 GLU 179 ALA 181 -1.10739 149 GLU 179 LEU 182 -0.42766 150 SER 180 LEU 182 -0.96680 151 SER 180 THR 183 -0.39223 152 ALA 181 THR 183 -1.01551 153 ALA 181 ALA 184 -0.48924 154 LEU 182 ALA 184 -1.18770 155 LEU 182 LEU 185 -0.50998 156 THR 183 LEU 185 -1.12395 157 THR 183 GLU 186 -0.40557 158 ALA 184 GLU 186 -1.02156 159 ALA 184 THR 187 -0.47730 160 LEU 185 THR 187 -1.18287 161 LEU 185 ALA 188 -0.49674 162 GLU 186 ALA 188 -1.09348 163 GLU 186 LEU 189 -0.36459 164 THR 187 LEU 189 -1.11148 165 ALA 188 LYS 190 -0.78402 166 ASP 193 ALA 195 -1.07290 167 ASP 193 ALA 196 -0.41135 168 LYS 194 ALA 196 -1.17199 169 LYS 194 ILE 197 -0.56783 170 ALA 195 ILE 197 -1.28745 171 ALA 195 GLU 198 -0.66245 172 ALA 196 GLU 198 -1.23613 173 ALA 196 ALA 199 -0.34554 174 ILE 197 ALA 199 -0.72848 175 ILE 197 LYS 200 -0.38923 176 GLU 198 LYS 200 -1.14497 177 GLU 198 MET 201 -0.47186 178 ALA 199 MET 201 -1.14521 179 ALA 199 GLN 202 -0.55866 180 LYS 200 GLN 202 -1.96288 181 LYS 200 GLU 203 -0.54781 182 MET 201 GLU 203 -0.96626 183 MET 201 LEU 204 -0.43072 184 GLN 202 LEU 204 -1.31522 185 GLN 202 ALA 205 -0.59227 186 GLU 203 ALA 205 -1.15211 187 GLU 203 GLN 206 -0.37629 188 LEU 204 GLN 206 -0.93401 189 LEU 204 VAL 207 -0.41862 190 ALA 205 VAL 207 -0.75545 191 SER 208 LYS 210 -0.86503 192 SER 208 LEU 211 -0.36049 193 GLN 209 LEU 211 -0.81062 194 GLN 209 MET 212 -0.36740 195 LYS 210 MET 212 -1.23709 196 LYS 210 GLU 213 -0.48017 197 LEU 211 GLU 213 -1.17915 198 LEU 211 ILE 214 -0.58513 199 MET 212 ILE 214 -1.09527 200 MET 212 ALA 215 -0.52116 201 GLU 213 ALA 215 -0.97777 Helix 1 121 132 Helix 2 135 151 Helix 3 152 162 Helix 4 174 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 46 52 73 67 antiparallel beta 5 95 99 114 110 antiparallel beta 6 99 102 109 106 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 32 37 92 87 beta 47 53 74 68 beta 96 100 115 111 beta 100 103 110 107 helix 122 133 helix 136 152 helix 153 163 helix 175 191 helix 194 209 helix 210 216 roznica 0.362128593336825 1 roznica 0.362072889657927 1 roznica 0.362030485045141 1 roznica 0.362004788150966 1 roznica 0.361999205543674 1 roznica 0.362017101397251 1 roznica 0.362061759295294 1 roznica 0.362136346626176 1 roznica 0.362243881889757 1 roznica 0.362387205262852 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 ILE 14 VAL 20 37 ILE 14 MET 21 38 ILE 14 ILE 51 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 PRO 32 ASP 92 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 GLU 43 ARG 80 94 ASP 44 GLN 46 95 ASP 44 PRO 77 96 ASP 44 ALA 78 97 ASP 44 PRO 79 98 ASN 45 SER 47 99 ASN 45 PRO 77 100 GLN 46 ALA 48 101 SER 47 ASP 73 102 SER 47 GLY 74 103 ALA 48 ASN 71 104 ALA 48 LEU 72 105 ALA 48 ASP 73 106 ALA 48 THR 223 107 VAL 49 PHE 70 108 VAL 49 ASN 71 109 VAL 49 LEU 222 110 VAL 49 THR 223 111 SER 50 GLN 69 112 SER 50 PHE 70 113 SER 50 ASN 71 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 ILE 51 PHE 70 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 LEU 72 GLY 74 139 ILE 75 PRO 77 140 ALA 78 ARG 80 141 PRO 79 GLY 81 142 ARG 80 MET 82 143 GLY 81 PRO 83 144 ILE 85 ALA 101 145 ILE 85 LYS 102 146 GLU 86 SER 100 147 GLU 86 ALA 101 148 VAL 87 VAL 99 149 VAL 87 SER 100 150 THR 88 HIS 98 151 THR 88 VAL 99 152 PHE 89 LEU 97 153 PHE 89 HIS 98 154 ASP 90 ILE 96 155 ASP 90 LEU 97 156 ILE 91 ALA 93 157 ILE 91 ASP 94 158 ILE 91 GLY 95 159 ILE 91 ILE 96 160 ILE 91 LEU 97 161 ASP 92 ASP 94 162 ASP 92 GLY 95 163 ALA 93 GLY 95 164 ASP 94 ILE 96 165 GLY 95 LYS 115 166 ILE 96 THR 113 167 ILE 96 ILE 114 168 ILE 96 LYS 115 169 LEU 97 ILE 112 170 LEU 97 THR 113 171 HIS 98 LYS 111 172 HIS 98 ILE 112 173 HIS 98 THR 113 174 VAL 99 GLN 110 175 VAL 99 LYS 111 176 SER 100 GLU 109 177 SER 100 GLN 110 178 ALA 101 LYS 108 179 ALA 101 GLU 109 180 LYS 102 LYS 104 181 LYS 102 ASN 105 182 LYS 102 SER 106 183 LYS 102 GLY 107 184 LYS 102 LYS 108 185 ASP 103 ASN 105 186 ASP 103 SER 106 187 ASP 103 GLY 107 188 LYS 104 SER 106 189 ASN 105 GLY 107 190 SER 106 LYS 108 191 ILE 114 ALA 116 192 ILE 114 SER 117 193 LYS 115 SER 117 194 ALA 116 SER 118 195 LEU 120 GLU 122 196 LEU 120 ASP 123 197 LEU 120 GLU 124 198 ASN 121 ASP 123 199 ASN 121 GLU 124 200 ASN 121 ILE 125 201 GLU 122 GLU 124 202 GLU 122 ILE 125 203 ASP 123 ILE 125 204 ASP 123 GLN 126 205 GLU 124 GLN 126 206 GLU 124 LYS 127 207 ILE 125 LYS 127 208 ILE 125 MET 128 209 GLN 126 MET 128 210 GLN 126 VAL 129 211 GLN 126 ARG 130 212 LYS 127 VAL 129 213 LYS 127 ARG 130 214 LYS 127 ASP 131 215 MET 128 ARG 130 216 MET 128 ASP 131 217 VAL 129 ASP 131 218 VAL 129 ALA 132 219 ARG 130 ALA 132 220 ARG 130 GLU 133 221 ASP 131 GLU 133 222 ASP 131 ALA 134 223 ASP 131 ASN 135 224 ALA 132 ALA 134 225 ALA 132 ASN 135 226 GLU 133 ASN 135 227 ALA 134 ALA 136 228 ASN 135 GLU 137 229 ASN 135 ALA 138 230 ASN 135 ASP 139 231 ALA 136 ALA 138 232 ALA 136 ASP 139 233 ALA 136 ARG 140 234 GLU 137 ASP 139 235 GLU 137 ARG 140 236 ALA 138 ARG 140 237 ALA 138 LYS 141 238 ALA 138 PHE 142 239 ASP 139 LYS 141 240 ASP 139 PHE 142 241 ASP 139 GLU 143 242 ARG 140 PHE 142 243 ARG 140 GLU 143 244 LYS 141 GLU 143 245 LYS 141 GLU 144 246 PHE 142 GLU 144 247 PHE 142 LEU 145 248 GLU 143 LEU 145 249 GLU 143 VAL 146 250 GLU 144 VAL 146 251 GLU 144 GLN 147 252 LEU 145 GLN 147 253 LEU 145 THR 148 254 LEU 145 ARG 149 255 VAL 146 THR 148 256 VAL 146 ARG 149 257 VAL 146 ASN 150 258 GLN 147 ARG 149 259 GLN 147 ASN 150 260 THR 148 ASN 150 261 THR 148 GLN 151 262 ARG 149 GLN 151 263 ARG 149 GLY 152 264 ASN 150 GLY 152 265 ASN 150 ASP 153 266 GLN 151 ASP 153 267 GLN 151 HIS 154 268 GLN 151 LEU 155 269 GLY 152 HIS 154 270 GLY 152 LEU 155 271 GLY 152 LEU 156 272 ASP 153 LEU 155 273 ASP 153 LEU 156 274 ASP 153 HIS 157 275 HIS 154 LEU 156 276 HIS 154 HIS 157 277 HIS 154 SER 158 278 LEU 155 HIS 157 279 LEU 155 SER 158 280 LEU 155 THR 159 281 LEU 156 SER 158 282 LEU 156 THR 159 283 HIS 157 THR 159 284 HIS 157 ARG 160 285 SER 158 ARG 160 286 SER 158 LYS 161 287 THR 159 LYS 161 288 THR 159 GLN 162 289 ARG 160 GLN 162 290 ARG 160 VAL 163 291 LYS 161 VAL 163 292 LYS 161 GLU 164 293 GLN 162 GLU 164 294 GLN 162 GLU 165 295 VAL 163 GLU 165 296 VAL 163 ALA 166 297 GLU 164 ALA 166 298 GLU 165 GLY 167 299 ALA 166 ASP 168 300 ALA 166 LYS 169 301 GLY 167 LYS 169 302 ASP 168 LEU 170 303 LEU 170 ALA 172 304 LEU 170 ASP 173 305 LEU 170 ASP 174 306 PRO 171 ASP 173 307 PRO 171 ASP 174 308 PRO 171 LYS 175 309 ALA 172 ASP 174 310 ALA 172 LYS 175 311 ASP 173 LYS 175 312 ASP 173 THR 176 313 ASP 174 THR 176 314 ASP 174 ALA 177 315 LYS 175 ALA 177 316 LYS 175 ILE 178 317 THR 176 ILE 178 318 THR 176 GLU 179 319 ALA 177 GLU 179 320 ALA 177 SER 180 321 ALA 177 ALA 181 322 ILE 178 SER 180 323 ILE 178 ALA 181 324 ILE 178 LEU 182 325 GLU 179 ALA 181 326 GLU 179 LEU 182 327 SER 180 LEU 182 328 SER 180 THR 183 329 ALA 181 THR 183 330 ALA 181 ALA 184 331 ALA 181 LEU 185 332 LEU 182 ALA 184 333 LEU 182 LEU 185 334 THR 183 LEU 185 335 THR 183 GLU 186 336 ALA 184 GLU 186 337 ALA 184 THR 187 338 ALA 184 ALA 188 339 LEU 185 THR 187 340 LEU 185 ALA 188 341 GLU 186 ALA 188 342 GLU 186 LEU 189 343 THR 187 LEU 189 344 THR 187 LYS 190 345 ALA 188 LYS 190 346 LEU 189 GLY 191 347 GLY 191 ASP 193 348 GLU 192 LYS 194 349 ASP 193 ALA 195 350 ASP 193 ALA 196 351 LYS 194 ALA 196 352 LYS 194 ILE 197 353 LYS 194 GLU 198 354 ALA 195 ILE 197 355 ALA 195 GLU 198 356 ALA 196 GLU 198 357 ALA 196 ALA 199 358 ILE 197 ALA 199 359 ILE 197 LYS 200 360 ILE 197 MET 201 361 GLU 198 LYS 200 362 GLU 198 MET 201 363 ALA 199 MET 201 364 ALA 199 GLN 202 365 LYS 200 GLN 202 366 LYS 200 GLU 203 367 MET 201 GLU 203 368 MET 201 LEU 204 369 MET 201 ALA 205 370 GLN 202 LEU 204 371 GLN 202 ALA 205 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 ALA 205 SER 208 378 GLN 206 SER 208 379 VAL 207 GLN 209 380 SER 208 LYS 210 381 SER 208 LEU 211 382 GLN 209 LEU 211 383 GLN 209 MET 212 384 LYS 210 MET 212 385 LYS 210 GLU 213 386 LYS 210 ILE 214 387 LEU 211 GLU 213 388 LEU 211 ILE 214 389 LEU 211 ALA 215 390 MET 212 ILE 214 391 MET 212 ALA 215 392 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -208.366215548992 VDW energy between peptide-group centers: -395.523250933555 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.58971 2 VAL 7 ASN 28 -0.67832 3 VAL 7 THR 29 -0.65164 4 THR 8 LYS 27 -0.35933 5 PRO 9 LYS 27 -0.44281 6 LEU 10 ALA 26 -0.46941 7 LEU 10 GLN 55 -0.46723 8 SER 11 ILE 25 -0.78818 9 SER 11 GLN 55 -0.94538 10 LEU 12 THR 23 -0.48720 11 LEU 12 LEU 24 -0.43953 12 LEU 12 LEU 54 -0.53950 13 GLY 13 VAL 53 -0.43725 14 ILE 14 MET 21 -0.32721 15 GLU 15 GLY 19 -0.65282 16 GLU 15 VAL 20 -1.10831 17 THR 16 GLY 18 -1.70867 18 GLY 19 ARG 60 -0.64403 19 VAL 20 LYS 59 -0.45388 20 VAL 20 ARG 60 -0.69651 21 PRO 32 ILE 91 -0.45777 22 THR 33 ASP 90 -0.49096 23 LYS 34 THR 88 -0.31574 24 LYS 34 PHE 89 -0.45257 25 HIS 35 THR 88 -0.50507 26 SER 36 VAL 87 -0.49315 27 PHE 39 ARG 219 -0.90213 28 THR 41 ARG 80 -0.33483 29 GLU 43 ASN 45 -0.71127 30 GLU 43 PRO 79 -0.42879 31 ASP 44 ALA 78 -0.30890 32 SER 47 ASP 73 -0.33763 33 SER 47 GLY 74 -0.34096 34 ALA 48 LEU 72 -0.35732 35 VAL 49 ASN 71 -0.31640 36 VAL 49 THR 223 -0.69046 37 SER 50 PHE 70 -0.77835 38 ILE 51 GLN 69 -0.78659 39 HIS 52 GLY 68 -0.70540 40 VAL 53 SER 66 -1.12338 41 LEU 54 ASN 64 -0.39864 42 LEU 54 LYS 65 -0.59384 43 ARG 60 ALA 62 -0.98676 44 ALA 61 ASP 63 -0.87784 45 PRO 79 GLY 81 -0.51403 46 ILE 85 ALA 101 -0.77164 47 PHE 89 HIS 98 -0.43879 48 ASP 90 LEU 97 -0.72989 49 ILE 91 GLY 95 -0.44386 50 ILE 91 ILE 96 -0.42259 51 ASP 92 ASP 94 -0.91008 52 ILE 96 ILE 114 -0.35180 53 LEU 97 THR 113 -0.51228 54 HIS 98 ILE 112 -0.54183 55 VAL 99 LYS 111 -0.43455 56 SER 100 GLU 109 -0.49327 57 SER 100 GLN 110 -0.42217 58 ALA 101 LYS 108 -0.46445 59 LYS 102 GLY 107 -0.83518 60 LYS 102 LYS 108 -0.34128 61 ASP 103 ASN 105 -0.70080 62 LYS 115 SER 117 -0.95862 63 LEU 120 GLU 124 -0.38309 64 ASN 121 ASP 123 -1.07719 65 ASN 121 GLU 124 -0.47120 66 GLU 122 GLU 124 -1.04172 67 GLU 122 ILE 125 -0.44060 68 ASP 123 ILE 125 -1.18458 69 ASP 123 GLN 126 -0.46704 70 GLU 124 GLN 126 -1.59628 71 GLU 124 LYS 127 -0.55771 72 ILE 125 LYS 127 -1.13166 73 ILE 125 MET 128 -0.37794 74 GLN 126 MET 128 -1.03413 75 GLN 126 VAL 129 -0.57626 76 LYS 127 VAL 129 -1.45973 77 LYS 127 ARG 130 -0.62420 78 MET 128 ARG 130 -0.99827 79 MET 128 ASP 131 -0.47519 80 VAL 129 ASP 131 -0.87605 81 ARG 130 ALA 132 -0.63642 82 ARG 130 GLU 133 -0.35591 83 ASP 131 GLU 133 -1.45963 84 ASP 131 ALA 134 -0.47329 85 ALA 132 ALA 134 -0.93897 86 ALA 132 ASN 135 -0.47334 87 GLU 133 ASN 135 -0.96633 88 ASN 135 GLU 137 -1.42796 89 ASN 135 ALA 138 -0.50405 90 ALA 136 ALA 138 -1.05519 91 ALA 136 ASP 139 -0.52321 92 GLU 137 ASP 139 -1.45756 93 GLU 137 ARG 140 -0.57078 94 ALA 138 ARG 140 -1.37323 95 ALA 138 LYS 141 -0.58570 96 ASP 139 LYS 141 -1.22129 97 ASP 139 PHE 142 -0.47852 98 ARG 140 PHE 142 -0.79274 99 ARG 140 GLU 143 -0.45198 100 LYS 141 GLU 143 -1.40009 101 LYS 141 GLU 144 -0.39105 102 PHE 142 GLU 144 -0.79941 103 PHE 142 LEU 145 -0.35810 104 GLU 143 LEU 145 -1.09659 105 GLU 143 VAL 146 -0.38732 106 GLU 144 VAL 146 -0.92932 107 GLU 144 GLN 147 -0.38489 108 LEU 145 GLN 147 -1.02392 109 LEU 145 THR 148 -0.42931 110 VAL 146 THR 148 -0.77799 111 VAL 146 ARG 149 -0.48267 112 GLN 147 ARG 149 -1.19992 113 GLN 147 ASN 150 -0.45600 114 THR 148 ASN 150 -0.81676 115 ARG 149 GLN 151 -0.92736 116 ARG 149 GLY 152 -0.39113 117 ASN 150 GLY 152 -0.98821 118 ASN 150 ASP 153 -0.38369 119 GLN 151 ASP 153 -1.35236 120 GLN 151 HIS 154 -0.66524 121 GLY 152 HIS 154 -2.11850 122 GLY 152 LEU 155 -0.81435 123 ASP 153 LEU 155 -1.20074 124 ASP 153 LEU 156 -0.50271 125 HIS 154 LEU 156 -0.98804 126 HIS 154 HIS 157 -0.47391 127 LEU 155 HIS 157 -0.89292 128 LEU 155 SER 158 -0.50127 129 LEU 156 SER 158 -0.97014 130 LEU 156 THR 159 -0.51433 131 HIS 157 THR 159 -1.03385 132 HIS 157 ARG 160 -0.32074 133 SER 158 ARG 160 -0.73749 134 SER 158 LYS 161 -0.44374 135 THR 159 LYS 161 -1.13859 136 ARG 160 GLN 162 -0.51597 137 LYS 161 VAL 163 -1.07799 138 LYS 161 GLU 164 -0.37471 139 GLN 162 GLU 164 -1.01486 140 GLN 162 GLU 165 -0.37342 141 VAL 163 GLU 165 -1.15584 142 VAL 163 ALA 166 -0.44822 143 GLU 164 ALA 166 -1.04896 144 ALA 166 ASP 168 -1.04706 145 ALA 166 LYS 169 -0.44448 146 GLY 167 LYS 169 -0.69314 147 PRO 171 ASP 173 -1.19206 148 PRO 171 ASP 174 -0.60650 149 ALA 172 ASP 174 -1.30066 150 ALA 172 LYS 175 -0.46114 151 ASP 173 LYS 175 -0.89148 152 ASP 174 THR 176 -0.73754 153 LYS 175 ALA 177 -0.78236 154 LYS 175 ILE 178 -0.36201 155 THR 176 ILE 178 -0.92301 156 THR 176 GLU 179 -0.38037 157 ALA 177 GLU 179 -1.00214 158 ALA 177 SER 180 -0.56737 159 ILE 178 SER 180 -1.39929 160 ILE 178 ALA 181 -0.63483 161 GLU 179 ALA 181 -1.09399 162 GLU 179 LEU 182 -0.42488 163 SER 180 LEU 182 -0.96508 164 SER 180 THR 183 -0.39138 165 ALA 181 THR 183 -1.01040 166 ALA 181 ALA 184 -0.48585 167 LEU 182 ALA 184 -1.18124 168 LEU 182 LEU 185 -0.51024 169 THR 183 LEU 185 -1.12555 170 THR 183 GLU 186 -0.40916 171 ALA 184 GLU 186 -1.02374 172 ALA 184 THR 187 -0.48026 173 LEU 185 THR 187 -1.18342 174 LEU 185 ALA 188 -0.49725 175 GLU 186 ALA 188 -1.08216 176 GLU 186 LEU 189 -0.36607 177 THR 187 LEU 189 -1.11646 178 ALA 188 LYS 190 -0.78499 179 ASP 193 ALA 195 -1.06869 180 ASP 193 ALA 196 -0.41198 181 LYS 194 ALA 196 -1.16557 182 LYS 194 ILE 197 -0.57171 183 ALA 195 ILE 197 -1.29271 184 ALA 195 GLU 198 -0.66801 185 ALA 196 GLU 198 -1.23987 186 ALA 196 ALA 199 -0.34140 187 ILE 197 ALA 199 -0.71351 188 ILE 197 LYS 200 -0.38220 189 GLU 198 LYS 200 -1.13622 190 GLU 198 MET 201 -0.46510 191 ALA 199 MET 201 -1.11917 192 ALA 199 GLN 202 -0.56511 193 LYS 200 GLN 202 -1.98793 194 LYS 200 GLU 203 -0.55978 195 MET 201 GLU 203 -0.97314 196 MET 201 LEU 204 -0.43462 197 GLN 202 LEU 204 -1.29519 198 GLN 202 ALA 205 -0.59066 199 GLU 203 ALA 205 -1.16253 200 GLU 203 GLN 206 -0.37329 201 LEU 204 GLN 206 -0.93027 202 LEU 204 VAL 207 -0.41978 203 ALA 205 VAL 207 -0.75589 204 SER 208 LYS 210 -0.86650 205 SER 208 LEU 211 -0.35475 206 GLN 209 LEU 211 -0.79459 207 GLN 209 MET 212 -0.36474 208 LYS 210 MET 212 -1.26450 209 LYS 210 GLU 213 -0.48190 210 LEU 211 GLU 213 -1.17801 211 LEU 211 ILE 214 -0.59060 212 MET 212 ILE 214 -1.11401 213 MET 212 ALA 215 -0.52369 214 GLU 213 ALA 215 -0.97190 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.58971 2 VAL 7 ASN 28 -0.67832 3 PRO 9 LYS 27 -0.44281 4 LEU 10 ALA 26 -0.46941 5 SER 11 ILE 25 -0.78818 6 SER 11 GLN 55 -0.94538 7 LEU 12 THR 23 -0.48720 8 LEU 12 LEU 54 -0.53950 9 GLY 13 VAL 53 -0.43725 10 ILE 14 MET 21 -0.32721 11 GLU 15 VAL 20 -1.10831 12 THR 16 GLY 18 -1.70867 13 VAL 20 ARG 60 -0.69651 14 PRO 32 ILE 91 -0.45777 15 THR 33 ASP 90 -0.49096 16 LYS 34 PHE 89 -0.45257 17 HIS 35 THR 88 -0.50507 18 SER 36 VAL 87 -0.49315 19 PHE 39 ARG 219 -0.90213 20 THR 41 ARG 80 -0.33483 21 GLU 43 ASN 45 -0.71127 22 GLU 43 PRO 79 -0.42879 23 ASP 44 ALA 78 -0.30890 24 SER 47 GLY 74 -0.34096 25 ALA 48 LEU 72 -0.35732 26 VAL 49 ASN 71 -0.31640 27 VAL 49 THR 223 -0.69046 28 SER 50 PHE 70 -0.77835 29 ILE 51 GLN 69 -0.78659 30 HIS 52 GLY 68 -0.70540 31 VAL 53 SER 66 -1.12338 32 LEU 54 LYS 65 -0.59384 33 ARG 60 ALA 62 -0.98676 34 ALA 61 ASP 63 -0.87784 35 PRO 79 GLY 81 -0.51403 36 ILE 85 ALA 101 -0.77164 37 PHE 89 HIS 98 -0.43879 38 ASP 90 LEU 97 -0.72989 39 ILE 91 GLY 95 -0.44386 40 ASP 92 ASP 94 -0.91008 41 ILE 96 ILE 114 -0.35180 42 LEU 97 THR 113 -0.51228 43 HIS 98 ILE 112 -0.54183 44 VAL 99 LYS 111 -0.43455 45 SER 100 GLU 109 -0.49327 46 ALA 101 LYS 108 -0.46445 47 LYS 102 GLY 107 -0.83518 48 ASP 103 ASN 105 -0.70080 49 LYS 115 SER 117 -0.95862 50 LEU 120 GLU 124 -0.38309 51 ASN 121 ASP 123 -1.07719 52 ASN 121 GLU 124 -0.47120 53 GLU 122 GLU 124 -1.04172 54 GLU 122 ILE 125 -0.44060 55 ASP 123 ILE 125 -1.18458 56 ASP 123 GLN 126 -0.46704 57 GLU 124 GLN 126 -1.59628 58 GLU 124 LYS 127 -0.55771 59 ILE 125 LYS 127 -1.13166 60 ILE 125 MET 128 -0.37794 61 GLN 126 MET 128 -1.03413 62 GLN 126 VAL 129 -0.57626 63 LYS 127 VAL 129 -1.45973 64 LYS 127 ARG 130 -0.62420 65 MET 128 ARG 130 -0.99827 66 MET 128 ASP 131 -0.47519 67 VAL 129 ASP 131 -0.87605 68 ARG 130 ALA 132 -0.63642 69 ARG 130 GLU 133 -0.35591 70 ASP 131 GLU 133 -1.45963 71 ASP 131 ALA 134 -0.47329 72 ALA 132 ALA 134 -0.93897 73 ALA 132 ASN 135 -0.47334 74 GLU 133 ASN 135 -0.96633 75 ASN 135 GLU 137 -1.42796 76 ASN 135 ALA 138 -0.50405 77 ALA 136 ALA 138 -1.05519 78 ALA 136 ASP 139 -0.52321 79 GLU 137 ASP 139 -1.45756 80 GLU 137 ARG 140 -0.57078 81 ALA 138 ARG 140 -1.37323 82 ALA 138 LYS 141 -0.58570 83 ASP 139 LYS 141 -1.22129 84 ASP 139 PHE 142 -0.47852 85 ARG 140 PHE 142 -0.79274 86 ARG 140 GLU 143 -0.45198 87 LYS 141 GLU 143 -1.40009 88 LYS 141 GLU 144 -0.39105 89 PHE 142 GLU 144 -0.79941 90 PHE 142 LEU 145 -0.35810 91 GLU 143 LEU 145 -1.09659 92 GLU 143 VAL 146 -0.38732 93 GLU 144 VAL 146 -0.92932 94 GLU 144 GLN 147 -0.38489 95 LEU 145 GLN 147 -1.02392 96 LEU 145 THR 148 -0.42931 97 VAL 146 THR 148 -0.77799 98 VAL 146 ARG 149 -0.48267 99 GLN 147 ARG 149 -1.19992 100 GLN 147 ASN 150 -0.45600 101 THR 148 ASN 150 -0.81676 102 ARG 149 GLN 151 -0.92736 103 ARG 149 GLY 152 -0.39113 104 ASN 150 GLY 152 -0.98821 105 ASN 150 ASP 153 -0.38369 106 GLN 151 ASP 153 -1.35236 107 GLN 151 HIS 154 -0.66524 108 GLY 152 HIS 154 -2.11850 109 GLY 152 LEU 155 -0.81435 110 ASP 153 LEU 155 -1.20074 111 ASP 153 LEU 156 -0.50271 112 HIS 154 LEU 156 -0.98804 113 HIS 154 HIS 157 -0.47391 114 LEU 155 HIS 157 -0.89292 115 LEU 155 SER 158 -0.50127 116 LEU 156 SER 158 -0.97014 117 LEU 156 THR 159 -0.51433 118 HIS 157 THR 159 -1.03385 119 HIS 157 ARG 160 -0.32074 120 SER 158 ARG 160 -0.73749 121 SER 158 LYS 161 -0.44374 122 THR 159 LYS 161 -1.13859 123 ARG 160 GLN 162 -0.51597 124 LYS 161 VAL 163 -1.07799 125 LYS 161 GLU 164 -0.37471 126 GLN 162 GLU 164 -1.01486 127 GLN 162 GLU 165 -0.37342 128 VAL 163 GLU 165 -1.15584 129 VAL 163 ALA 166 -0.44822 130 GLU 164 ALA 166 -1.04896 131 ALA 166 ASP 168 -1.04706 132 ALA 166 LYS 169 -0.44448 133 GLY 167 LYS 169 -0.69314 134 PRO 171 ASP 173 -1.19206 135 PRO 171 ASP 174 -0.60650 136 ALA 172 ASP 174 -1.30066 137 ALA 172 LYS 175 -0.46114 138 ASP 173 LYS 175 -0.89148 139 ASP 174 THR 176 -0.73754 140 LYS 175 ALA 177 -0.78236 141 LYS 175 ILE 178 -0.36201 142 THR 176 ILE 178 -0.92301 143 THR 176 GLU 179 -0.38037 144 ALA 177 GLU 179 -1.00214 145 ALA 177 SER 180 -0.56737 146 ILE 178 SER 180 -1.39929 147 ILE 178 ALA 181 -0.63483 148 GLU 179 ALA 181 -1.09399 149 GLU 179 LEU 182 -0.42488 150 SER 180 LEU 182 -0.96508 151 SER 180 THR 183 -0.39138 152 ALA 181 THR 183 -1.01040 153 ALA 181 ALA 184 -0.48585 154 LEU 182 ALA 184 -1.18124 155 LEU 182 LEU 185 -0.51024 156 THR 183 LEU 185 -1.12555 157 THR 183 GLU 186 -0.40916 158 ALA 184 GLU 186 -1.02374 159 ALA 184 THR 187 -0.48026 160 LEU 185 THR 187 -1.18342 161 LEU 185 ALA 188 -0.49725 162 GLU 186 ALA 188 -1.08216 163 GLU 186 LEU 189 -0.36607 164 THR 187 LEU 189 -1.11646 165 ALA 188 LYS 190 -0.78499 166 ASP 193 ALA 195 -1.06869 167 ASP 193 ALA 196 -0.41198 168 LYS 194 ALA 196 -1.16557 169 LYS 194 ILE 197 -0.57171 170 ALA 195 ILE 197 -1.29271 171 ALA 195 GLU 198 -0.66801 172 ALA 196 GLU 198 -1.23987 173 ALA 196 ALA 199 -0.34140 174 ILE 197 ALA 199 -0.71351 175 ILE 197 LYS 200 -0.38220 176 GLU 198 LYS 200 -1.13622 177 GLU 198 MET 201 -0.46510 178 ALA 199 MET 201 -1.11917 179 ALA 199 GLN 202 -0.56511 180 LYS 200 GLN 202 -1.98793 181 LYS 200 GLU 203 -0.55978 182 MET 201 GLU 203 -0.97314 183 MET 201 LEU 204 -0.43462 184 GLN 202 LEU 204 -1.29519 185 GLN 202 ALA 205 -0.59066 186 GLU 203 ALA 205 -1.16253 187 GLU 203 GLN 206 -0.37329 188 LEU 204 GLN 206 -0.93027 189 LEU 204 VAL 207 -0.41978 190 ALA 205 VAL 207 -0.75589 191 SER 208 LYS 210 -0.86650 192 SER 208 LEU 211 -0.35475 193 GLN 209 LEU 211 -0.79459 194 GLN 209 MET 212 -0.36474 195 LYS 210 MET 212 -1.26450 196 LYS 210 GLU 213 -0.48190 197 LEU 211 GLU 213 -1.17801 198 LEU 211 ILE 214 -0.59060 199 MET 212 ILE 214 -1.11401 200 MET 212 ALA 215 -0.52369 201 GLU 213 ALA 215 -0.97190 Helix 1 121 132 Helix 2 135 151 Helix 3 152 162 Helix 4 174 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 47 52 72 67 antiparallel beta 5 95 99 114 110 antiparallel beta 6 99 102 109 106 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 32 37 92 87 beta 48 53 73 68 beta 96 100 115 111 beta 100 103 110 107 helix 122 133 helix 136 152 helix 153 163 helix 175 191 helix 194 209 helix 210 216 roznica 0.362568365893399 1 roznica 0.362790362637293 1 roznica 0.363055359840756 1 roznica 0.363365262538282 1 roznica 0.363721705913527 1 roznica 0.364126048660260 1 roznica 0.364579370134416 1 roznica 0.365082471210987 1 roznica 0.365635878652911 1 roznica 0.366239852773464 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 ILE 14 VAL 20 37 ILE 14 MET 21 38 ILE 14 ILE 51 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 PRO 32 ASP 92 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 GLU 43 ARG 80 94 ASP 44 GLN 46 95 ASP 44 PRO 77 96 ASP 44 ALA 78 97 ASP 44 PRO 79 98 ASN 45 SER 47 99 ASN 45 PRO 77 100 GLN 46 ALA 48 101 SER 47 ASP 73 102 SER 47 GLY 74 103 ALA 48 ASN 71 104 ALA 48 LEU 72 105 ALA 48 ASP 73 106 ALA 48 THR 223 107 VAL 49 PHE 70 108 VAL 49 ASN 71 109 VAL 49 LEU 222 110 VAL 49 THR 223 111 SER 50 GLN 69 112 SER 50 PHE 70 113 SER 50 ASN 71 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 LEU 72 GLY 74 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 ILE 85 ASP 103 146 GLU 86 SER 100 147 GLU 86 ALA 101 148 VAL 87 VAL 99 149 VAL 87 SER 100 150 THR 88 HIS 98 151 THR 88 VAL 99 152 PHE 89 LEU 97 153 PHE 89 HIS 98 154 ASP 90 ILE 96 155 ASP 90 LEU 97 156 ILE 91 ALA 93 157 ILE 91 ASP 94 158 ILE 91 GLY 95 159 ILE 91 ILE 96 160 ILE 91 LEU 97 161 ASP 92 ASP 94 162 ASP 92 GLY 95 163 ALA 93 GLY 95 164 ASP 94 ILE 96 165 GLY 95 LYS 115 166 ILE 96 THR 113 167 ILE 96 ILE 114 168 ILE 96 LYS 115 169 LEU 97 ILE 112 170 LEU 97 THR 113 171 HIS 98 LYS 111 172 HIS 98 ILE 112 173 HIS 98 THR 113 174 VAL 99 GLN 110 175 VAL 99 LYS 111 176 SER 100 GLU 109 177 SER 100 GLN 110 178 ALA 101 LYS 108 179 ALA 101 GLU 109 180 LYS 102 LYS 104 181 LYS 102 ASN 105 182 LYS 102 SER 106 183 LYS 102 GLY 107 184 LYS 102 LYS 108 185 ASP 103 ASN 105 186 ASP 103 SER 106 187 ASP 103 GLY 107 188 LYS 104 SER 106 189 ASN 105 GLY 107 190 SER 106 LYS 108 191 ILE 114 ALA 116 192 ILE 114 SER 117 193 LYS 115 SER 117 194 ALA 116 SER 118 195 LEU 120 GLU 122 196 LEU 120 ASP 123 197 LEU 120 GLU 124 198 ASN 121 ASP 123 199 ASN 121 GLU 124 200 ASN 121 ILE 125 201 GLU 122 GLU 124 202 GLU 122 ILE 125 203 ASP 123 ILE 125 204 ASP 123 GLN 126 205 GLU 124 GLN 126 206 GLU 124 LYS 127 207 ILE 125 LYS 127 208 ILE 125 MET 128 209 GLN 126 MET 128 210 GLN 126 VAL 129 211 GLN 126 ARG 130 212 LYS 127 VAL 129 213 LYS 127 ARG 130 214 LYS 127 ASP 131 215 MET 128 ARG 130 216 MET 128 ASP 131 217 VAL 129 ASP 131 218 VAL 129 ALA 132 219 ARG 130 ALA 132 220 ARG 130 GLU 133 221 ASP 131 GLU 133 222 ASP 131 ALA 134 223 ASP 131 ASN 135 224 ALA 132 ALA 134 225 ALA 132 ASN 135 226 GLU 133 ASN 135 227 ALA 134 ALA 136 228 ASN 135 GLU 137 229 ASN 135 ALA 138 230 ALA 136 ALA 138 231 ALA 136 ASP 139 232 ALA 136 ARG 140 233 GLU 137 ASP 139 234 GLU 137 ARG 140 235 ALA 138 ARG 140 236 ALA 138 LYS 141 237 ALA 138 PHE 142 238 ASP 139 LYS 141 239 ASP 139 PHE 142 240 ASP 139 GLU 143 241 ARG 140 PHE 142 242 ARG 140 GLU 143 243 LYS 141 GLU 143 244 LYS 141 GLU 144 245 PHE 142 GLU 144 246 PHE 142 LEU 145 247 GLU 143 LEU 145 248 GLU 143 VAL 146 249 GLU 144 VAL 146 250 GLU 144 GLN 147 251 LEU 145 GLN 147 252 LEU 145 THR 148 253 LEU 145 ARG 149 254 VAL 146 THR 148 255 VAL 146 ARG 149 256 VAL 146 ASN 150 257 GLN 147 ARG 149 258 GLN 147 ASN 150 259 THR 148 ASN 150 260 THR 148 GLN 151 261 ARG 149 GLN 151 262 ARG 149 GLY 152 263 ASN 150 GLY 152 264 ASN 150 ASP 153 265 GLN 151 ASP 153 266 GLN 151 HIS 154 267 GLN 151 LEU 155 268 GLY 152 HIS 154 269 GLY 152 LEU 155 270 GLY 152 LEU 156 271 ASP 153 LEU 155 272 ASP 153 LEU 156 273 ASP 153 HIS 157 274 HIS 154 LEU 156 275 HIS 154 HIS 157 276 HIS 154 SER 158 277 LEU 155 HIS 157 278 LEU 155 SER 158 279 LEU 155 THR 159 280 LEU 156 SER 158 281 LEU 156 THR 159 282 HIS 157 THR 159 283 HIS 157 ARG 160 284 SER 158 ARG 160 285 SER 158 LYS 161 286 THR 159 LYS 161 287 THR 159 GLN 162 288 ARG 160 GLN 162 289 ARG 160 VAL 163 290 LYS 161 VAL 163 291 LYS 161 GLU 164 292 GLN 162 GLU 164 293 GLN 162 GLU 165 294 VAL 163 GLU 165 295 VAL 163 ALA 166 296 GLU 164 ALA 166 297 GLU 165 GLY 167 298 ALA 166 ASP 168 299 ALA 166 LYS 169 300 GLY 167 LYS 169 301 ASP 168 LEU 170 302 LEU 170 ALA 172 303 LEU 170 ASP 173 304 LEU 170 ASP 174 305 PRO 171 ASP 173 306 PRO 171 ASP 174 307 PRO 171 LYS 175 308 ALA 172 ASP 174 309 ALA 172 LYS 175 310 ASP 173 LYS 175 311 ASP 173 THR 176 312 ASP 174 THR 176 313 ASP 174 ALA 177 314 LYS 175 ALA 177 315 LYS 175 ILE 178 316 THR 176 ILE 178 317 THR 176 GLU 179 318 ALA 177 GLU 179 319 ALA 177 SER 180 320 ALA 177 ALA 181 321 ILE 178 SER 180 322 ILE 178 ALA 181 323 ILE 178 LEU 182 324 GLU 179 ALA 181 325 GLU 179 LEU 182 326 SER 180 LEU 182 327 SER 180 THR 183 328 ALA 181 THR 183 329 ALA 181 ALA 184 330 ALA 181 LEU 185 331 LEU 182 ALA 184 332 LEU 182 LEU 185 333 THR 183 LEU 185 334 THR 183 GLU 186 335 ALA 184 GLU 186 336 ALA 184 THR 187 337 ALA 184 ALA 188 338 LEU 185 THR 187 339 LEU 185 ALA 188 340 GLU 186 ALA 188 341 GLU 186 LEU 189 342 THR 187 LEU 189 343 THR 187 LYS 190 344 ALA 188 LYS 190 345 LEU 189 GLY 191 346 GLY 191 ASP 193 347 GLU 192 LYS 194 348 ASP 193 ALA 195 349 ASP 193 ALA 196 350 LYS 194 ALA 196 351 LYS 194 ILE 197 352 LYS 194 GLU 198 353 ALA 195 ILE 197 354 ALA 195 GLU 198 355 ALA 196 GLU 198 356 ALA 196 ALA 199 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 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: -209.114340259904 VDW energy between peptide-group centers: -393.826934890054 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.60225 2 VAL 7 ASN 28 -0.67114 3 VAL 7 THR 29 -0.65397 4 THR 8 LYS 27 -0.35459 5 PRO 9 LYS 27 -0.43460 6 LEU 10 ALA 26 -0.47309 7 LEU 10 GLN 55 -0.46887 8 SER 11 ILE 25 -0.79428 9 SER 11 GLN 55 -0.94601 10 LEU 12 THR 23 -0.48828 11 LEU 12 LEU 24 -0.42971 12 LEU 12 LEU 54 -0.53675 13 GLY 13 VAL 53 -0.43531 14 ILE 14 MET 21 -0.33513 15 GLU 15 GLY 19 -0.65541 16 GLU 15 VAL 20 -1.03951 17 THR 16 GLY 18 -1.75481 18 GLY 19 ARG 60 -0.64761 19 VAL 20 LYS 59 -0.46170 20 VAL 20 ARG 60 -0.70794 21 ALA 26 ASN 28 -0.50071 22 PRO 32 ILE 91 -0.44876 23 THR 33 ASP 90 -0.49238 24 LYS 34 THR 88 -0.31689 25 LYS 34 PHE 89 -0.44894 26 HIS 35 THR 88 -0.49734 27 SER 36 VAL 87 -0.48656 28 PHE 39 ARG 219 -0.89499 29 THR 41 ARG 80 -0.33485 30 GLU 43 ASN 45 -0.67406 31 GLU 43 PRO 79 -0.48290 32 ASP 44 ALA 78 -0.30652 33 SER 47 ASP 73 -0.33234 34 SER 47 GLY 74 -0.34835 35 ALA 48 LEU 72 -0.36083 36 VAL 49 ASN 71 -0.31071 37 VAL 49 THR 223 -0.70961 38 SER 50 PHE 70 -0.75732 39 ILE 51 GLN 69 -0.76983 40 HIS 52 GLY 68 -0.70785 41 VAL 53 SER 66 -1.12710 42 LEU 54 ASN 64 -0.39419 43 LEU 54 LYS 65 -0.59720 44 ARG 60 ALA 62 -0.99503 45 ALA 61 ASP 63 -0.87896 46 PRO 79 GLY 81 -0.50780 47 ILE 85 ALA 101 -0.74937 48 ILE 85 LYS 102 -0.31094 49 PHE 89 HIS 98 -0.44561 50 ASP 90 LEU 97 -0.71936 51 ILE 91 GLY 95 -0.44348 52 ILE 91 ILE 96 -0.42664 53 ASP 92 ASP 94 -0.92133 54 ILE 96 ILE 114 -0.35085 55 LEU 97 THR 113 -0.50537 56 HIS 98 ILE 112 -0.54929 57 VAL 99 LYS 111 -0.43566 58 SER 100 GLU 109 -0.48425 59 SER 100 GLN 110 -0.42458 60 ALA 101 LYS 108 -0.45022 61 LYS 102 GLY 107 -0.79909 62 LYS 102 LYS 108 -0.33820 63 ASP 103 ASN 105 -0.70706 64 LYS 115 SER 117 -0.96031 65 LEU 120 GLU 124 -0.39278 66 ASN 121 ASP 123 -1.11733 67 ASN 121 GLU 124 -0.50919 68 GLU 122 GLU 124 -1.15171 69 GLU 122 ILE 125 -0.44688 70 ASP 123 ILE 125 -1.09684 71 ASP 123 GLN 126 -0.44584 72 GLU 124 GLN 126 -1.57383 73 GLU 124 LYS 127 -0.55385 74 ILE 125 LYS 127 -1.20996 75 ILE 125 MET 128 -0.39180 76 GLN 126 MET 128 -1.10654 77 GLN 126 VAL 129 -0.61329 78 LYS 127 VAL 129 -1.57534 79 LYS 127 ARG 130 -0.62317 80 MET 128 ARG 130 -0.95555 81 MET 128 ASP 131 -0.46700 82 VAL 129 ASP 131 -0.91085 83 ARG 130 ALA 132 -0.59629 84 ARG 130 GLU 133 -0.33706 85 ASP 131 GLU 133 -1.47432 86 ASP 131 ALA 134 -0.47247 87 ALA 132 ALA 134 -0.95729 88 ALA 132 ASN 135 -0.50356 89 GLU 133 ASN 135 -1.05424 90 ASN 135 GLU 137 -1.41413 91 ASN 135 ALA 138 -0.49953 92 ALA 136 ALA 138 -1.07762 93 ALA 136 ASP 139 -0.54185 94 GLU 137 ASP 139 -1.57965 95 GLU 137 ARG 140 -0.59779 96 ALA 138 ARG 140 -1.33934 97 ALA 138 LYS 141 -0.58667 98 ASP 139 LYS 141 -1.22526 99 ASP 139 PHE 142 -0.44294 100 ARG 140 PHE 142 -0.73331 101 ARG 140 GLU 143 -0.44343 102 LYS 141 GLU 143 -1.45410 103 LYS 141 GLU 144 -0.39897 104 PHE 142 GLU 144 -0.82311 105 PHE 142 LEU 145 -0.37188 106 GLU 143 LEU 145 -1.17978 107 GLU 143 VAL 146 -0.39685 108 GLU 144 VAL 146 -0.89646 109 GLU 144 GLN 147 -0.37930 110 LEU 145 GLN 147 -1.04361 111 LEU 145 THR 148 -0.41049 112 VAL 146 THR 148 -0.74974 113 VAL 146 ARG 149 -0.47471 114 GLN 147 ARG 149 -1.25488 115 GLN 147 ASN 150 -0.46279 116 THR 148 ASN 150 -0.84343 117 ARG 149 GLN 151 -0.99156 118 ARG 149 GLY 152 -0.40881 119 ASN 150 GLY 152 -1.01069 120 ASN 150 ASP 153 -0.38186 121 GLN 151 ASP 153 -1.31953 122 GLN 151 HIS 154 -0.65626 123 GLY 152 HIS 154 -2.10987 124 GLY 152 LEU 155 -0.81233 125 ASP 153 LEU 155 -1.20284 126 ASP 153 LEU 156 -0.50592 127 HIS 154 LEU 156 -0.99065 128 HIS 154 HIS 157 -0.47222 129 LEU 155 HIS 157 -0.88404 130 LEU 155 SER 158 -0.50348 131 LEU 156 SER 158 -0.99104 132 LEU 156 THR 159 -0.52627 133 HIS 157 THR 159 -1.03904 134 SER 158 ARG 160 -0.69304 135 SER 158 LYS 161 -0.43233 136 THR 159 LYS 161 -1.16381 137 ARG 160 GLN 162 -0.54162 138 LYS 161 VAL 163 -1.08502 139 LYS 161 GLU 164 -0.36367 140 GLN 162 GLU 164 -0.97208 141 GLN 162 GLU 165 -0.35310 142 VAL 163 GLU 165 -1.15679 143 VAL 163 ALA 166 -0.45889 144 GLU 164 ALA 166 -1.15084 145 ALA 166 ASP 168 -1.04214 146 ALA 166 LYS 169 -0.44076 147 GLY 167 LYS 169 -0.68917 148 PRO 171 ASP 173 -1.19321 149 PRO 171 ASP 174 -0.60859 150 ALA 172 ASP 174 -1.29846 151 ALA 172 LYS 175 -0.45616 152 ASP 173 LYS 175 -0.87307 153 ASP 174 THR 176 -0.75198 154 LYS 175 ALA 177 -0.78403 155 LYS 175 ILE 178 -0.36260 156 THR 176 ILE 178 -0.90034 157 THR 176 GLU 179 -0.37645 158 ALA 177 GLU 179 -1.00102 159 ALA 177 SER 180 -0.56519 160 ILE 178 SER 180 -1.38997 161 ILE 178 ALA 181 -0.63665 162 GLU 179 ALA 181 -1.08105 163 GLU 179 LEU 182 -0.42113 164 SER 180 LEU 182 -0.96594 165 SER 180 THR 183 -0.39049 166 ALA 181 THR 183 -1.00527 167 ALA 181 ALA 184 -0.48246 168 LEU 182 ALA 184 -1.17829 169 LEU 182 LEU 185 -0.51087 170 THR 183 LEU 185 -1.12889 171 THR 183 GLU 186 -0.41351 172 ALA 184 GLU 186 -1.02790 173 ALA 184 THR 187 -0.48310 174 LEU 185 THR 187 -1.18327 175 LEU 185 ALA 188 -0.49683 176 GLU 186 ALA 188 -1.06966 177 GLU 186 LEU 189 -0.36780 178 THR 187 LEU 189 -1.12518 179 ALA 188 LYS 190 -0.78752 180 ASP 193 ALA 195 -1.06354 181 ASP 193 ALA 196 -0.41176 182 LYS 194 ALA 196 -1.15229 183 LYS 194 ILE 197 -0.57617 184 ALA 195 ILE 197 -1.29661 185 ALA 195 GLU 198 -0.67666 186 ALA 196 GLU 198 -1.24758 187 ALA 196 ALA 199 -0.33688 188 ILE 197 ALA 199 -0.69258 189 ILE 197 LYS 200 -0.37272 190 GLU 198 LYS 200 -1.11927 191 GLU 198 MET 201 -0.45496 192 ALA 199 MET 201 -1.09240 193 ALA 199 GLN 202 -0.57304 194 LYS 200 GLN 202 -2.01699 195 LYS 200 GLU 203 -0.57495 196 MET 201 GLU 203 -0.98395 197 MET 201 LEU 204 -0.43923 198 GLN 202 LEU 204 -1.27139 199 GLN 202 ALA 205 -0.59037 200 GLU 203 ALA 205 -1.17509 201 GLU 203 GLN 206 -0.37060 202 LEU 204 GLN 206 -0.92850 203 LEU 204 VAL 207 -0.42233 204 ALA 205 VAL 207 -0.75376 205 SER 208 LYS 210 -0.86512 206 SER 208 LEU 211 -0.34744 207 GLN 209 LEU 211 -0.77714 208 GLN 209 MET 212 -0.36149 209 LYS 210 MET 212 -1.29236 210 LYS 210 GLU 213 -0.48447 211 LEU 211 GLU 213 -1.17932 212 LEU 211 ILE 214 -0.59893 213 MET 212 ILE 214 -1.13808 214 MET 212 ALA 215 -0.52594 215 GLU 213 ALA 215 -0.95955 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.60225 2 VAL 7 ASN 28 -0.67114 3 PRO 9 LYS 27 -0.43460 4 LEU 10 ALA 26 -0.47309 5 SER 11 ILE 25 -0.79428 6 SER 11 GLN 55 -0.94601 7 LEU 12 THR 23 -0.48828 8 LEU 12 LEU 54 -0.53675 9 GLY 13 VAL 53 -0.43531 10 ILE 14 MET 21 -0.33513 11 GLU 15 VAL 20 -1.03951 12 THR 16 GLY 18 -1.75481 13 VAL 20 ARG 60 -0.70794 14 ALA 26 ASN 28 -0.50071 15 PRO 32 ILE 91 -0.44876 16 THR 33 ASP 90 -0.49238 17 LYS 34 PHE 89 -0.44894 18 HIS 35 THR 88 -0.49734 19 SER 36 VAL 87 -0.48656 20 PHE 39 ARG 219 -0.89499 21 THR 41 ARG 80 -0.33485 22 GLU 43 ASN 45 -0.67406 23 GLU 43 PRO 79 -0.48290 24 ASP 44 ALA 78 -0.30652 25 SER 47 GLY 74 -0.34835 26 ALA 48 LEU 72 -0.36083 27 VAL 49 ASN 71 -0.31071 28 VAL 49 THR 223 -0.70961 29 SER 50 PHE 70 -0.75732 30 ILE 51 GLN 69 -0.76983 31 HIS 52 GLY 68 -0.70785 32 VAL 53 SER 66 -1.12710 33 LEU 54 LYS 65 -0.59720 34 ARG 60 ALA 62 -0.99503 35 ALA 61 ASP 63 -0.87896 36 PRO 79 GLY 81 -0.50780 37 ILE 85 ALA 101 -0.74937 38 PHE 89 HIS 98 -0.44561 39 ASP 90 LEU 97 -0.71936 40 ILE 91 GLY 95 -0.44348 41 ASP 92 ASP 94 -0.92133 42 ILE 96 ILE 114 -0.35085 43 LEU 97 THR 113 -0.50537 44 HIS 98 ILE 112 -0.54929 45 VAL 99 LYS 111 -0.43566 46 SER 100 GLU 109 -0.48425 47 ALA 101 LYS 108 -0.45022 48 LYS 102 GLY 107 -0.79909 49 ASP 103 ASN 105 -0.70706 50 LYS 115 SER 117 -0.96031 51 LEU 120 GLU 124 -0.39278 52 ASN 121 ASP 123 -1.11733 53 ASN 121 GLU 124 -0.50919 54 GLU 122 GLU 124 -1.15171 55 GLU 122 ILE 125 -0.44688 56 ASP 123 ILE 125 -1.09684 57 ASP 123 GLN 126 -0.44584 58 GLU 124 GLN 126 -1.57383 59 GLU 124 LYS 127 -0.55385 60 ILE 125 LYS 127 -1.20996 61 ILE 125 MET 128 -0.39180 62 GLN 126 MET 128 -1.10654 63 GLN 126 VAL 129 -0.61329 64 LYS 127 VAL 129 -1.57534 65 LYS 127 ARG 130 -0.62317 66 MET 128 ARG 130 -0.95555 67 MET 128 ASP 131 -0.46700 68 VAL 129 ASP 131 -0.91085 69 ARG 130 ALA 132 -0.59629 70 ARG 130 GLU 133 -0.33706 71 ASP 131 GLU 133 -1.47432 72 ASP 131 ALA 134 -0.47247 73 ALA 132 ALA 134 -0.95729 74 ALA 132 ASN 135 -0.50356 75 GLU 133 ASN 135 -1.05424 76 ASN 135 GLU 137 -1.41413 77 ASN 135 ALA 138 -0.49953 78 ALA 136 ALA 138 -1.07762 79 ALA 136 ASP 139 -0.54185 80 GLU 137 ASP 139 -1.57965 81 GLU 137 ARG 140 -0.59779 82 ALA 138 ARG 140 -1.33934 83 ALA 138 LYS 141 -0.58667 84 ASP 139 LYS 141 -1.22526 85 ASP 139 PHE 142 -0.44294 86 ARG 140 PHE 142 -0.73331 87 ARG 140 GLU 143 -0.44343 88 LYS 141 GLU 143 -1.45410 89 LYS 141 GLU 144 -0.39897 90 PHE 142 GLU 144 -0.82311 91 PHE 142 LEU 145 -0.37188 92 GLU 143 LEU 145 -1.17978 93 GLU 143 VAL 146 -0.39685 94 GLU 144 VAL 146 -0.89646 95 GLU 144 GLN 147 -0.37930 96 LEU 145 GLN 147 -1.04361 97 LEU 145 THR 148 -0.41049 98 VAL 146 THR 148 -0.74974 99 VAL 146 ARG 149 -0.47471 100 GLN 147 ARG 149 -1.25488 101 GLN 147 ASN 150 -0.46279 102 THR 148 ASN 150 -0.84343 103 ARG 149 GLN 151 -0.99156 104 ARG 149 GLY 152 -0.40881 105 ASN 150 GLY 152 -1.01069 106 ASN 150 ASP 153 -0.38186 107 GLN 151 ASP 153 -1.31953 108 GLN 151 HIS 154 -0.65626 109 GLY 152 HIS 154 -2.10987 110 GLY 152 LEU 155 -0.81233 111 ASP 153 LEU 155 -1.20284 112 ASP 153 LEU 156 -0.50592 113 HIS 154 LEU 156 -0.99065 114 HIS 154 HIS 157 -0.47222 115 LEU 155 HIS 157 -0.88404 116 LEU 155 SER 158 -0.50348 117 LEU 156 SER 158 -0.99104 118 LEU 156 THR 159 -0.52627 119 HIS 157 THR 159 -1.03904 120 SER 158 ARG 160 -0.69304 121 SER 158 LYS 161 -0.43233 122 THR 159 LYS 161 -1.16381 123 ARG 160 GLN 162 -0.54162 124 LYS 161 VAL 163 -1.08502 125 LYS 161 GLU 164 -0.36367 126 GLN 162 GLU 164 -0.97208 127 GLN 162 GLU 165 -0.35310 128 VAL 163 GLU 165 -1.15679 129 VAL 163 ALA 166 -0.45889 130 GLU 164 ALA 166 -1.15084 131 ALA 166 ASP 168 -1.04214 132 ALA 166 LYS 169 -0.44076 133 GLY 167 LYS 169 -0.68917 134 PRO 171 ASP 173 -1.19321 135 PRO 171 ASP 174 -0.60859 136 ALA 172 ASP 174 -1.29846 137 ALA 172 LYS 175 -0.45616 138 ASP 173 LYS 175 -0.87307 139 ASP 174 THR 176 -0.75198 140 LYS 175 ALA 177 -0.78403 141 LYS 175 ILE 178 -0.36260 142 THR 176 ILE 178 -0.90034 143 THR 176 GLU 179 -0.37645 144 ALA 177 GLU 179 -1.00102 145 ALA 177 SER 180 -0.56519 146 ILE 178 SER 180 -1.38997 147 ILE 178 ALA 181 -0.63665 148 GLU 179 ALA 181 -1.08105 149 GLU 179 LEU 182 -0.42113 150 SER 180 LEU 182 -0.96594 151 SER 180 THR 183 -0.39049 152 ALA 181 THR 183 -1.00527 153 ALA 181 ALA 184 -0.48246 154 LEU 182 ALA 184 -1.17829 155 LEU 182 LEU 185 -0.51087 156 THR 183 LEU 185 -1.12889 157 THR 183 GLU 186 -0.41351 158 ALA 184 GLU 186 -1.02790 159 ALA 184 THR 187 -0.48310 160 LEU 185 THR 187 -1.18327 161 LEU 185 ALA 188 -0.49683 162 GLU 186 ALA 188 -1.06966 163 GLU 186 LEU 189 -0.36780 164 THR 187 LEU 189 -1.12518 165 ALA 188 LYS 190 -0.78752 166 ASP 193 ALA 195 -1.06354 167 ASP 193 ALA 196 -0.41176 168 LYS 194 ALA 196 -1.15229 169 LYS 194 ILE 197 -0.57617 170 ALA 195 ILE 197 -1.29661 171 ALA 195 GLU 198 -0.67666 172 ALA 196 GLU 198 -1.24758 173 ALA 196 ALA 199 -0.33688 174 ILE 197 ALA 199 -0.69258 175 ILE 197 LYS 200 -0.37272 176 GLU 198 LYS 200 -1.11927 177 GLU 198 MET 201 -0.45496 178 ALA 199 MET 201 -1.09240 179 ALA 199 GLN 202 -0.57304 180 LYS 200 GLN 202 -2.01699 181 LYS 200 GLU 203 -0.57495 182 MET 201 GLU 203 -0.98395 183 MET 201 LEU 204 -0.43923 184 GLN 202 LEU 204 -1.27139 185 GLN 202 ALA 205 -0.59037 186 GLU 203 ALA 205 -1.17509 187 GLU 203 GLN 206 -0.37060 188 LEU 204 GLN 206 -0.92850 189 LEU 204 VAL 207 -0.42233 190 ALA 205 VAL 207 -0.75376 191 SER 208 LYS 210 -0.86512 192 SER 208 LEU 211 -0.34744 193 GLN 209 LEU 211 -0.77714 194 GLN 209 MET 212 -0.36149 195 LYS 210 MET 212 -1.29236 196 LYS 210 GLU 213 -0.48447 197 LEU 211 GLU 213 -1.17932 198 LEU 211 ILE 214 -0.59893 199 MET 212 ILE 214 -1.13808 200 MET 212 ALA 215 -0.52594 201 GLU 213 ALA 215 -0.95955 Helix 1 121 132 Helix 2 135 151 Helix 3 152 160 Helix 4 174 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 47 52 72 67 antiparallel beta 5 95 99 114 110 antiparallel beta 6 99 102 109 106 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 32 37 92 87 beta 48 53 73 68 beta 96 100 115 111 beta 100 103 110 107 helix 122 133 helix 136 152 helix 153 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.366893160381669 1 roznica 0.367596807830248 1 roznica 0.368350330943748 1 roznica 0.369153056843706 1 roznica 0.370004123346318 1 roznica 0.370902499516463 1 roznica 0.371847007036791 1 roznica 0.372836341959515 1 roznica 0.373869096438997 1 roznica 0.374943780076501 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 ILE 14 VAL 20 37 ILE 14 MET 21 38 ILE 14 ILE 51 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 PRO 32 ASP 92 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 GLU 43 ARG 80 94 ASP 44 GLN 46 95 ASP 44 PRO 77 96 ASP 44 ALA 78 97 ASP 44 PRO 79 98 ASN 45 SER 47 99 ASN 45 PRO 77 100 GLN 46 ALA 48 101 SER 47 ASP 73 102 SER 47 GLY 74 103 ALA 48 ASN 71 104 ALA 48 LEU 72 105 ALA 48 ASP 73 106 ALA 48 THR 223 107 VAL 49 PHE 70 108 VAL 49 ASN 71 109 VAL 49 LEU 222 110 VAL 49 THR 223 111 SER 50 GLN 69 112 SER 50 PHE 70 113 SER 50 ASN 71 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 LEU 72 GLY 74 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 ILE 85 ASP 103 146 GLU 86 SER 100 147 GLU 86 ALA 101 148 VAL 87 VAL 99 149 VAL 87 SER 100 150 THR 88 HIS 98 151 THR 88 VAL 99 152 PHE 89 LEU 97 153 PHE 89 HIS 98 154 ASP 90 ILE 96 155 ASP 90 LEU 97 156 ILE 91 ALA 93 157 ILE 91 ASP 94 158 ILE 91 GLY 95 159 ILE 91 ILE 96 160 ILE 91 LEU 97 161 ASP 92 ASP 94 162 ASP 92 GLY 95 163 ALA 93 GLY 95 164 ASP 94 ILE 96 165 GLY 95 LYS 115 166 ILE 96 THR 113 167 ILE 96 ILE 114 168 ILE 96 LYS 115 169 LEU 97 ILE 112 170 LEU 97 THR 113 171 HIS 98 LYS 111 172 HIS 98 ILE 112 173 HIS 98 THR 113 174 VAL 99 GLN 110 175 VAL 99 LYS 111 176 SER 100 GLU 109 177 SER 100 GLN 110 178 ALA 101 LYS 108 179 ALA 101 GLU 109 180 LYS 102 LYS 104 181 LYS 102 ASN 105 182 LYS 102 SER 106 183 LYS 102 GLY 107 184 LYS 102 LYS 108 185 ASP 103 ASN 105 186 ASP 103 SER 106 187 LYS 104 SER 106 188 ASN 105 GLY 107 189 SER 106 LYS 108 190 ILE 114 ALA 116 191 ILE 114 SER 117 192 LYS 115 SER 117 193 ALA 116 SER 118 194 LEU 120 GLU 122 195 LEU 120 ASP 123 196 LEU 120 GLU 124 197 ASN 121 ASP 123 198 ASN 121 GLU 124 199 ASN 121 ILE 125 200 GLU 122 GLU 124 201 GLU 122 ILE 125 202 ASP 123 ILE 125 203 ASP 123 GLN 126 204 GLU 124 GLN 126 205 GLU 124 LYS 127 206 ILE 125 LYS 127 207 ILE 125 MET 128 208 GLN 126 MET 128 209 GLN 126 VAL 129 210 GLN 126 ARG 130 211 LYS 127 VAL 129 212 LYS 127 ARG 130 213 LYS 127 ASP 131 214 MET 128 ARG 130 215 MET 128 ASP 131 216 VAL 129 ASP 131 217 VAL 129 ALA 132 218 ARG 130 ALA 132 219 ARG 130 GLU 133 220 ASP 131 GLU 133 221 ASP 131 ALA 134 222 ASP 131 ASN 135 223 ALA 132 ALA 134 224 ALA 132 ASN 135 225 GLU 133 ASN 135 226 ALA 134 ALA 136 227 ASN 135 GLU 137 228 ASN 135 ALA 138 229 ALA 136 ALA 138 230 ALA 136 ASP 139 231 ALA 136 ARG 140 232 GLU 137 ASP 139 233 GLU 137 ARG 140 234 GLU 137 LYS 141 235 ALA 138 ARG 140 236 ALA 138 LYS 141 237 ALA 138 PHE 142 238 ASP 139 LYS 141 239 ASP 139 PHE 142 240 ASP 139 GLU 143 241 ARG 140 PHE 142 242 ARG 140 GLU 143 243 LYS 141 GLU 143 244 LYS 141 GLU 144 245 PHE 142 GLU 144 246 PHE 142 LEU 145 247 GLU 143 LEU 145 248 GLU 143 VAL 146 249 GLU 144 VAL 146 250 GLU 144 GLN 147 251 LEU 145 GLN 147 252 LEU 145 THR 148 253 LEU 145 ARG 149 254 VAL 146 THR 148 255 VAL 146 ARG 149 256 VAL 146 ASN 150 257 GLN 147 ARG 149 258 GLN 147 ASN 150 259 THR 148 ASN 150 260 THR 148 GLN 151 261 ARG 149 GLN 151 262 ARG 149 GLY 152 263 ASN 150 GLY 152 264 ASN 150 ASP 153 265 GLN 151 ASP 153 266 GLN 151 HIS 154 267 GLN 151 LEU 155 268 GLY 152 HIS 154 269 GLY 152 LEU 155 270 GLY 152 LEU 156 271 ASP 153 LEU 155 272 ASP 153 LEU 156 273 ASP 153 HIS 157 274 HIS 154 LEU 156 275 HIS 154 HIS 157 276 HIS 154 SER 158 277 LEU 155 HIS 157 278 LEU 155 SER 158 279 LEU 155 THR 159 280 LEU 156 SER 158 281 LEU 156 THR 159 282 HIS 157 THR 159 283 HIS 157 ARG 160 284 SER 158 ARG 160 285 SER 158 LYS 161 286 THR 159 LYS 161 287 THR 159 GLN 162 288 ARG 160 GLN 162 289 ARG 160 VAL 163 290 LYS 161 VAL 163 291 LYS 161 GLU 164 292 GLN 162 GLU 164 293 GLN 162 GLU 165 294 VAL 163 GLU 165 295 VAL 163 ALA 166 296 GLU 164 ALA 166 297 GLU 165 GLY 167 298 ALA 166 ASP 168 299 ALA 166 LYS 169 300 GLY 167 LYS 169 301 ASP 168 LEU 170 302 LEU 170 ALA 172 303 LEU 170 ASP 173 304 LEU 170 ASP 174 305 PRO 171 ASP 173 306 PRO 171 ASP 174 307 PRO 171 LYS 175 308 ALA 172 ASP 174 309 ALA 172 LYS 175 310 ASP 173 LYS 175 311 ASP 173 THR 176 312 ASP 174 THR 176 313 ASP 174 ALA 177 314 LYS 175 ALA 177 315 LYS 175 ILE 178 316 THR 176 ILE 178 317 THR 176 GLU 179 318 ALA 177 GLU 179 319 ALA 177 SER 180 320 ALA 177 ALA 181 321 ILE 178 SER 180 322 ILE 178 ALA 181 323 ILE 178 LEU 182 324 GLU 179 ALA 181 325 GLU 179 LEU 182 326 SER 180 LEU 182 327 SER 180 THR 183 328 ALA 181 THR 183 329 ALA 181 ALA 184 330 ALA 181 LEU 185 331 LEU 182 ALA 184 332 LEU 182 LEU 185 333 THR 183 LEU 185 334 THR 183 GLU 186 335 ALA 184 GLU 186 336 ALA 184 THR 187 337 ALA 184 ALA 188 338 LEU 185 THR 187 339 LEU 185 ALA 188 340 GLU 186 ALA 188 341 GLU 186 LEU 189 342 THR 187 LEU 189 343 THR 187 LYS 190 344 ALA 188 LYS 190 345 LEU 189 GLY 191 346 GLY 191 ASP 193 347 GLU 192 LYS 194 348 ASP 193 ALA 195 349 ASP 193 ALA 196 350 LYS 194 ALA 196 351 LYS 194 ILE 197 352 LYS 194 GLU 198 353 ALA 195 ILE 197 354 ALA 195 GLU 198 355 ALA 196 GLU 198 356 ALA 196 ALA 199 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -210.038702778990 VDW energy between peptide-group centers: -390.971748298954 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.61267 2 VAL 7 ASN 28 -0.66395 3 VAL 7 THR 29 -0.65568 4 THR 8 LYS 27 -0.34802 5 PRO 9 LYS 27 -0.42607 6 LEU 10 ALA 26 -0.47769 7 LEU 10 GLN 55 -0.47104 8 SER 11 ILE 25 -0.79698 9 SER 11 GLN 55 -0.94672 10 LEU 12 THR 23 -0.48801 11 LEU 12 LEU 24 -0.41731 12 LEU 12 LEU 54 -0.53559 13 GLY 13 VAL 53 -0.43631 14 ILE 14 MET 21 -0.34630 15 GLU 15 GLY 19 -0.66012 16 GLU 15 VAL 20 -0.96682 17 THR 16 GLY 18 -1.80509 18 GLY 19 ARG 60 -0.65032 19 VAL 20 LYS 59 -0.47080 20 VAL 20 ARG 60 -0.71538 21 ALA 26 ASN 28 -0.51655 22 PRO 32 ILE 91 -0.43791 23 THR 33 ASP 90 -0.49354 24 LYS 34 THR 88 -0.31786 25 LYS 34 PHE 89 -0.44460 26 HIS 35 THR 88 -0.48691 27 SER 36 VAL 87 -0.48107 28 PHE 39 ARG 219 -0.88773 29 THR 41 ARG 80 -0.33339 30 GLU 43 ASN 45 -0.63505 31 GLU 43 PRO 79 -0.56035 32 ASP 44 ALA 78 -0.30550 33 SER 47 ASP 73 -0.32719 34 SER 47 GLY 74 -0.35791 35 ALA 48 LEU 72 -0.36598 36 VAL 49 ASN 71 -0.30325 37 VAL 49 THR 223 -0.73399 38 SER 50 PHE 70 -0.72927 39 ILE 51 GLN 69 -0.75560 40 HIS 52 GLY 68 -0.70840 41 VAL 53 SER 66 -1.12510 42 LEU 54 ASN 64 -0.38943 43 LEU 54 LYS 65 -0.60014 44 ARG 60 ALA 62 -1.00504 45 ALA 61 ASP 63 -0.87877 46 PRO 79 GLY 81 -0.50096 47 ILE 85 ALA 101 -0.72487 48 ILE 85 LYS 102 -0.33511 49 PHE 89 HIS 98 -0.45171 50 ASP 90 LEU 97 -0.70906 51 ILE 91 GLY 95 -0.44439 52 ILE 91 ILE 96 -0.43083 53 ASP 92 ASP 94 -0.93695 54 ILE 96 ILE 114 -0.34808 55 LEU 97 THR 113 -0.50052 56 HIS 98 ILE 112 -0.55490 57 VAL 99 LYS 111 -0.43874 58 SER 100 GLU 109 -0.47767 59 SER 100 GLN 110 -0.42593 60 ALA 101 LYS 108 -0.43304 61 LYS 102 GLY 107 -0.76148 62 LYS 102 LYS 108 -0.33445 63 ASP 103 ASN 105 -0.71630 64 LYS 115 SER 117 -0.96003 65 LEU 120 GLU 124 -0.40622 66 ASN 121 ASP 123 -1.16261 67 ASN 121 GLU 124 -0.56303 68 GLU 122 GLU 124 -1.30132 69 GLU 122 ILE 125 -0.45458 70 ASP 123 ILE 125 -1.00193 71 ASP 123 GLN 126 -0.41944 72 GLU 124 GLN 126 -1.51988 73 GLU 124 LYS 127 -0.55140 74 ILE 125 LYS 127 -1.30599 75 ILE 125 MET 128 -0.40828 76 GLN 126 MET 128 -1.19300 77 GLN 126 VAL 129 -0.65900 78 LYS 127 VAL 129 -1.66488 79 LYS 127 ARG 130 -0.61640 80 MET 128 ARG 130 -0.90968 81 MET 128 ASP 131 -0.45998 82 VAL 129 ASP 131 -0.95227 83 ARG 130 ALA 132 -0.54770 84 ARG 130 GLU 133 -0.31244 85 ASP 131 GLU 133 -1.45797 86 ASP 131 ALA 134 -0.46678 87 ALA 132 ALA 134 -0.97020 88 ALA 132 ASN 135 -0.54610 89 GLU 133 ASN 135 -1.18748 90 ASN 135 GLU 137 -1.37154 91 ASN 135 ALA 138 -0.49048 92 ALA 136 ALA 138 -1.10323 93 ALA 136 ASP 139 -0.56291 94 GLU 137 ASP 139 -1.74761 95 GLU 137 ARG 140 -0.63420 96 ALA 138 ARG 140 -1.30606 97 ALA 138 LYS 141 -0.58969 98 ASP 139 LYS 141 -1.23117 99 ASP 139 PHE 142 -0.40427 100 ARG 140 PHE 142 -0.67033 101 ARG 140 GLU 143 -0.43134 102 LYS 141 GLU 143 -1.50332 103 LYS 141 GLU 144 -0.40762 104 PHE 142 GLU 144 -0.84707 105 PHE 142 LEU 145 -0.38820 106 GLU 143 LEU 145 -1.29850 107 GLU 143 VAL 146 -0.41007 108 GLU 144 VAL 146 -0.85833 109 GLU 144 GLN 147 -0.37327 110 LEU 145 GLN 147 -1.06851 111 LEU 145 THR 148 -0.38724 112 VAL 146 THR 148 -0.71742 113 VAL 146 ARG 149 -0.46221 114 GLN 147 ARG 149 -1.29670 115 GLN 147 ASN 150 -0.46928 116 THR 148 ASN 150 -0.87831 117 THR 148 GLN 151 -0.30059 118 ARG 149 GLN 151 -1.08664 119 ARG 149 GLY 152 -0.43321 120 ASN 150 GLY 152 -1.03566 121 ASN 150 ASP 153 -0.37758 122 GLN 151 ASP 153 -1.27586 123 GLN 151 HIS 154 -0.64157 124 GLY 152 HIS 154 -2.10267 125 GLY 152 LEU 155 -0.80835 126 ASP 153 LEU 155 -1.20486 127 ASP 153 LEU 156 -0.51005 128 HIS 154 LEU 156 -0.99499 129 HIS 154 HIS 157 -0.47100 130 LEU 155 HIS 157 -0.87627 131 LEU 155 SER 158 -0.50685 132 LEU 156 SER 158 -1.01807 133 LEU 156 THR 159 -0.54237 134 HIS 157 THR 159 -1.04432 135 SER 158 ARG 160 -0.64126 136 SER 158 LYS 161 -0.41538 137 THR 159 LYS 161 -1.18069 138 ARG 160 GLN 162 -0.56487 139 LYS 161 VAL 163 -1.11548 140 LYS 161 GLU 164 -0.35198 141 GLN 162 GLU 164 -0.90328 142 GLN 162 GLU 165 -0.32784 143 VAL 163 GLU 165 -1.14132 144 VAL 163 ALA 166 -0.46768 145 GLU 164 ALA 166 -1.28447 146 ALA 166 ASP 168 -1.03974 147 ALA 166 LYS 169 -0.43995 148 GLY 167 LYS 169 -0.68834 149 PRO 171 ASP 173 -1.19798 150 PRO 171 ASP 174 -0.61201 151 ALA 172 ASP 174 -1.30056 152 ALA 172 LYS 175 -0.45055 153 ASP 173 LYS 175 -0.85351 154 ASP 174 THR 176 -0.76565 155 LYS 175 ALA 177 -0.78492 156 LYS 175 ILE 178 -0.36343 157 THR 176 ILE 178 -0.88278 158 THR 176 GLU 179 -0.37384 159 ALA 177 GLU 179 -1.00064 160 ALA 177 SER 180 -0.56450 161 ILE 178 SER 180 -1.38906 162 ILE 178 ALA 181 -0.63944 163 GLU 179 ALA 181 -1.06836 164 GLU 179 LEU 182 -0.41685 165 SER 180 LEU 182 -0.96843 166 SER 180 THR 183 -0.38959 167 ALA 181 THR 183 -1.00295 168 ALA 181 ALA 184 -0.47914 169 LEU 182 ALA 184 -1.17708 170 LEU 182 LEU 185 -0.51149 171 THR 183 LEU 185 -1.13443 172 THR 183 GLU 186 -0.41855 173 ALA 184 GLU 186 -1.03682 174 ALA 184 THR 187 -0.48638 175 LEU 185 THR 187 -1.18341 176 LEU 185 ALA 188 -0.49559 177 GLU 186 ALA 188 -1.05643 178 GLU 186 LEU 189 -0.36904 179 THR 187 LEU 189 -1.13629 180 ALA 188 LYS 190 -0.79220 181 ASP 193 ALA 195 -1.05957 182 ASP 193 ALA 196 -0.41064 183 LYS 194 ALA 196 -1.13256 184 LYS 194 ILE 197 -0.58033 185 ALA 195 ILE 197 -1.30264 186 ALA 195 GLU 198 -0.69006 187 ALA 196 GLU 198 -1.26000 188 ALA 196 ALA 199 -0.33317 189 ILE 197 ALA 199 -0.67174 190 ILE 197 LYS 200 -0.36127 191 GLU 198 LYS 200 -1.08788 192 GLU 198 MET 201 -0.44210 193 ALA 199 MET 201 -1.07480 194 ALA 199 GLN 202 -0.58143 195 LYS 200 GLN 202 -2.05843 196 LYS 200 GLU 203 -0.59315 197 MET 201 GLU 203 -0.99864 198 MET 201 LEU 204 -0.44367 199 GLN 202 LEU 204 -1.24868 200 GLN 202 ALA 205 -0.59016 201 GLU 203 ALA 205 -1.18427 202 GLU 203 GLN 206 -0.36864 203 LEU 204 GLN 206 -0.93046 204 LEU 204 VAL 207 -0.42547 205 ALA 205 VAL 207 -0.74962 206 SER 208 LYS 210 -0.86250 207 SER 208 LEU 211 -0.33978 208 GLN 209 LEU 211 -0.76021 209 GLN 209 MET 212 -0.35765 210 LYS 210 MET 212 -1.31566 211 LYS 210 GLU 213 -0.48755 212 LEU 211 GLU 213 -1.18331 213 LEU 211 ILE 214 -0.60932 214 MET 212 ILE 214 -1.16421 215 MET 212 ALA 215 -0.52775 216 GLU 213 ALA 215 -0.94227 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.61267 2 VAL 7 ASN 28 -0.66395 3 PRO 9 LYS 27 -0.42607 4 LEU 10 ALA 26 -0.47769 5 SER 11 ILE 25 -0.79698 6 SER 11 GLN 55 -0.94672 7 LEU 12 THR 23 -0.48801 8 LEU 12 LEU 54 -0.53559 9 GLY 13 VAL 53 -0.43631 10 ILE 14 MET 21 -0.34630 11 GLU 15 VAL 20 -0.96682 12 THR 16 GLY 18 -1.80509 13 VAL 20 ARG 60 -0.71538 14 ALA 26 ASN 28 -0.51655 15 PRO 32 ILE 91 -0.43791 16 THR 33 ASP 90 -0.49354 17 LYS 34 PHE 89 -0.44460 18 HIS 35 THR 88 -0.48691 19 SER 36 VAL 87 -0.48107 20 PHE 39 ARG 219 -0.88773 21 THR 41 ARG 80 -0.33339 22 GLU 43 ASN 45 -0.63505 23 GLU 43 PRO 79 -0.56035 24 ASP 44 ALA 78 -0.30550 25 SER 47 GLY 74 -0.35791 26 ALA 48 LEU 72 -0.36598 27 VAL 49 ASN 71 -0.30325 28 VAL 49 THR 223 -0.73399 29 SER 50 PHE 70 -0.72927 30 ILE 51 GLN 69 -0.75560 31 HIS 52 GLY 68 -0.70840 32 VAL 53 SER 66 -1.12510 33 LEU 54 LYS 65 -0.60014 34 ARG 60 ALA 62 -1.00504 35 ALA 61 ASP 63 -0.87877 36 PRO 79 GLY 81 -0.50096 37 ILE 85 ALA 101 -0.72487 38 PHE 89 HIS 98 -0.45171 39 ASP 90 LEU 97 -0.70906 40 ILE 91 GLY 95 -0.44439 41 ASP 92 ASP 94 -0.93695 42 ILE 96 ILE 114 -0.34808 43 LEU 97 THR 113 -0.50052 44 HIS 98 ILE 112 -0.55490 45 VAL 99 LYS 111 -0.43874 46 SER 100 GLU 109 -0.47767 47 ALA 101 LYS 108 -0.43304 48 LYS 102 GLY 107 -0.76148 49 ASP 103 ASN 105 -0.71630 50 LYS 115 SER 117 -0.96003 51 LEU 120 GLU 124 -0.40622 52 ASN 121 ASP 123 -1.16261 53 ASN 121 GLU 124 -0.56303 54 GLU 122 GLU 124 -1.30132 55 GLU 122 ILE 125 -0.45458 56 ASP 123 ILE 125 -1.00193 57 ASP 123 GLN 126 -0.41944 58 GLU 124 GLN 126 -1.51988 59 GLU 124 LYS 127 -0.55140 60 ILE 125 LYS 127 -1.30599 61 ILE 125 MET 128 -0.40828 62 GLN 126 MET 128 -1.19300 63 GLN 126 VAL 129 -0.65900 64 LYS 127 VAL 129 -1.66488 65 LYS 127 ARG 130 -0.61640 66 MET 128 ARG 130 -0.90968 67 MET 128 ASP 131 -0.45998 68 VAL 129 ASP 131 -0.95227 69 ARG 130 ALA 132 -0.54770 70 ARG 130 GLU 133 -0.31244 71 ASP 131 GLU 133 -1.45797 72 ASP 131 ALA 134 -0.46678 73 ALA 132 ALA 134 -0.97020 74 ALA 132 ASN 135 -0.54610 75 GLU 133 ASN 135 -1.18748 76 ASN 135 GLU 137 -1.37154 77 ASN 135 ALA 138 -0.49048 78 ALA 136 ALA 138 -1.10323 79 ALA 136 ASP 139 -0.56291 80 GLU 137 ASP 139 -1.74761 81 GLU 137 ARG 140 -0.63420 82 ALA 138 ARG 140 -1.30606 83 ALA 138 LYS 141 -0.58969 84 ASP 139 LYS 141 -1.23117 85 ASP 139 PHE 142 -0.40427 86 ARG 140 PHE 142 -0.67033 87 ARG 140 GLU 143 -0.43134 88 LYS 141 GLU 143 -1.50332 89 LYS 141 GLU 144 -0.40762 90 PHE 142 GLU 144 -0.84707 91 PHE 142 LEU 145 -0.38820 92 GLU 143 LEU 145 -1.29850 93 GLU 143 VAL 146 -0.41007 94 GLU 144 VAL 146 -0.85833 95 GLU 144 GLN 147 -0.37327 96 LEU 145 GLN 147 -1.06851 97 LEU 145 THR 148 -0.38724 98 VAL 146 THR 148 -0.71742 99 VAL 146 ARG 149 -0.46221 100 GLN 147 ARG 149 -1.29670 101 GLN 147 ASN 150 -0.46928 102 THR 148 ASN 150 -0.87831 103 THR 148 GLN 151 -0.30059 104 ARG 149 GLN 151 -1.08664 105 ARG 149 GLY 152 -0.43321 106 ASN 150 GLY 152 -1.03566 107 ASN 150 ASP 153 -0.37758 108 GLN 151 ASP 153 -1.27586 109 GLN 151 HIS 154 -0.64157 110 GLY 152 HIS 154 -2.10267 111 GLY 152 LEU 155 -0.80835 112 ASP 153 LEU 155 -1.20486 113 ASP 153 LEU 156 -0.51005 114 HIS 154 LEU 156 -0.99499 115 HIS 154 HIS 157 -0.47100 116 LEU 155 HIS 157 -0.87627 117 LEU 155 SER 158 -0.50685 118 LEU 156 SER 158 -1.01807 119 LEU 156 THR 159 -0.54237 120 HIS 157 THR 159 -1.04432 121 SER 158 ARG 160 -0.64126 122 SER 158 LYS 161 -0.41538 123 THR 159 LYS 161 -1.18069 124 ARG 160 GLN 162 -0.56487 125 LYS 161 VAL 163 -1.11548 126 LYS 161 GLU 164 -0.35198 127 GLN 162 GLU 164 -0.90328 128 GLN 162 GLU 165 -0.32784 129 VAL 163 GLU 165 -1.14132 130 VAL 163 ALA 166 -0.46768 131 GLU 164 ALA 166 -1.28447 132 ALA 166 ASP 168 -1.03974 133 ALA 166 LYS 169 -0.43995 134 GLY 167 LYS 169 -0.68834 135 PRO 171 ASP 173 -1.19798 136 PRO 171 ASP 174 -0.61201 137 ALA 172 ASP 174 -1.30056 138 ALA 172 LYS 175 -0.45055 139 ASP 173 LYS 175 -0.85351 140 ASP 174 THR 176 -0.76565 141 LYS 175 ALA 177 -0.78492 142 LYS 175 ILE 178 -0.36343 143 THR 176 ILE 178 -0.88278 144 THR 176 GLU 179 -0.37384 145 ALA 177 GLU 179 -1.00064 146 ALA 177 SER 180 -0.56450 147 ILE 178 SER 180 -1.38906 148 ILE 178 ALA 181 -0.63944 149 GLU 179 ALA 181 -1.06836 150 GLU 179 LEU 182 -0.41685 151 SER 180 LEU 182 -0.96843 152 SER 180 THR 183 -0.38959 153 ALA 181 THR 183 -1.00295 154 ALA 181 ALA 184 -0.47914 155 LEU 182 ALA 184 -1.17708 156 LEU 182 LEU 185 -0.51149 157 THR 183 LEU 185 -1.13443 158 THR 183 GLU 186 -0.41855 159 ALA 184 GLU 186 -1.03682 160 ALA 184 THR 187 -0.48638 161 LEU 185 THR 187 -1.18341 162 LEU 185 ALA 188 -0.49559 163 GLU 186 ALA 188 -1.05643 164 GLU 186 LEU 189 -0.36904 165 THR 187 LEU 189 -1.13629 166 ALA 188 LYS 190 -0.79220 167 ASP 193 ALA 195 -1.05957 168 ASP 193 ALA 196 -0.41064 169 LYS 194 ALA 196 -1.13256 170 LYS 194 ILE 197 -0.58033 171 ALA 195 ILE 197 -1.30264 172 ALA 195 GLU 198 -0.69006 173 ALA 196 GLU 198 -1.26000 174 ALA 196 ALA 199 -0.33317 175 ILE 197 ALA 199 -0.67174 176 ILE 197 LYS 200 -0.36127 177 GLU 198 LYS 200 -1.08788 178 GLU 198 MET 201 -0.44210 179 ALA 199 MET 201 -1.07480 180 ALA 199 GLN 202 -0.58143 181 LYS 200 GLN 202 -2.05843 182 LYS 200 GLU 203 -0.59315 183 MET 201 GLU 203 -0.99864 184 MET 201 LEU 204 -0.44367 185 GLN 202 LEU 204 -1.24868 186 GLN 202 ALA 205 -0.59016 187 GLU 203 ALA 205 -1.18427 188 GLU 203 GLN 206 -0.36864 189 LEU 204 GLN 206 -0.93046 190 LEU 204 VAL 207 -0.42547 191 ALA 205 VAL 207 -0.74962 192 SER 208 LYS 210 -0.86250 193 SER 208 LEU 211 -0.33978 194 GLN 209 LEU 211 -0.76021 195 GLN 209 MET 212 -0.35765 196 LYS 210 MET 212 -1.31566 197 LYS 210 GLU 213 -0.48755 198 LEU 211 GLU 213 -1.18331 199 LEU 211 ILE 214 -0.60932 200 MET 212 ILE 214 -1.16421 201 MET 212 ALA 215 -0.52775 202 GLU 213 ALA 215 -0.94227 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 47 52 72 67 antiparallel beta 5 95 99 114 110 antiparallel beta 6 99 102 109 106 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 32 37 92 87 beta 48 53 73 68 beta 96 100 115 111 beta 100 103 110 107 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.376057255919345 1 roznica 0.377209522679585 1 roznica 0.378398962079987 1 roznica 0.379623948073055 1 roznica 0.380882861497499 1 roznica 0.382174102707012 1 roznica 0.383496102033661 1 roznica 0.384847327989785 1 roznica 0.386226293139531 1 roznica 0.387631557554942 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 ILE 14 VAL 20 37 ILE 14 MET 21 38 ILE 14 ILE 51 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 PRO 32 ASP 92 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 GLU 43 ARG 80 94 ASP 44 GLN 46 95 ASP 44 PRO 77 96 ASP 44 ALA 78 97 ASP 44 PRO 79 98 ASN 45 SER 47 99 ASN 45 PRO 77 100 GLN 46 ALA 48 101 SER 47 ASP 73 102 SER 47 GLY 74 103 ALA 48 ASN 71 104 ALA 48 LEU 72 105 ALA 48 ASP 73 106 ALA 48 THR 223 107 VAL 49 PHE 70 108 VAL 49 ASN 71 109 VAL 49 LEU 222 110 VAL 49 THR 223 111 SER 50 GLN 69 112 SER 50 PHE 70 113 ILE 51 GLY 68 114 ILE 51 GLN 69 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 LEU 72 GLY 74 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 ILE 85 ASP 103 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 ASN 105 181 LYS 102 SER 106 182 LYS 102 GLY 107 183 LYS 102 LYS 108 184 ASP 103 ASN 105 185 ASP 103 SER 106 186 LYS 104 SER 106 187 ASN 105 GLY 107 188 SER 106 LYS 108 189 ILE 114 ALA 116 190 ILE 114 SER 117 191 LYS 115 SER 117 192 ALA 116 SER 118 193 LEU 120 GLU 122 194 LEU 120 ASP 123 195 LEU 120 GLU 124 196 ASN 121 ASP 123 197 ASN 121 GLU 124 198 ASN 121 ILE 125 199 GLU 122 GLU 124 200 GLU 122 ILE 125 201 ASP 123 ILE 125 202 ASP 123 GLN 126 203 GLU 124 GLN 126 204 GLU 124 LYS 127 205 ILE 125 LYS 127 206 ILE 125 MET 128 207 GLN 126 MET 128 208 GLN 126 VAL 129 209 GLN 126 ARG 130 210 LYS 127 VAL 129 211 LYS 127 ARG 130 212 LYS 127 ASP 131 213 MET 128 ARG 130 214 MET 128 ASP 131 215 VAL 129 ASP 131 216 VAL 129 ALA 132 217 ARG 130 ALA 132 218 ARG 130 GLU 133 219 ASP 131 GLU 133 220 ASP 131 ALA 134 221 ASP 131 ASN 135 222 ALA 132 ALA 134 223 ALA 132 ASN 135 224 GLU 133 ASN 135 225 ALA 134 ALA 136 226 ASN 135 GLU 137 227 ASN 135 ALA 138 228 ALA 136 ALA 138 229 ALA 136 ASP 139 230 ALA 136 ARG 140 231 GLU 137 ASP 139 232 GLU 137 ARG 140 233 GLU 137 LYS 141 234 ALA 138 ARG 140 235 ALA 138 LYS 141 236 ALA 138 PHE 142 237 ASP 139 LYS 141 238 ASP 139 PHE 142 239 ASP 139 GLU 143 240 ARG 140 PHE 142 241 ARG 140 GLU 143 242 LYS 141 GLU 143 243 LYS 141 GLU 144 244 PHE 142 GLU 144 245 PHE 142 LEU 145 246 GLU 143 LEU 145 247 GLU 143 VAL 146 248 GLU 144 VAL 146 249 GLU 144 GLN 147 250 LEU 145 GLN 147 251 LEU 145 THR 148 252 LEU 145 ARG 149 253 VAL 146 THR 148 254 VAL 146 ARG 149 255 VAL 146 ASN 150 256 GLN 147 ARG 149 257 GLN 147 ASN 150 258 THR 148 ASN 150 259 THR 148 GLN 151 260 ARG 149 GLN 151 261 ARG 149 GLY 152 262 ASN 150 GLY 152 263 ASN 150 ASP 153 264 GLN 151 ASP 153 265 GLN 151 HIS 154 266 GLN 151 LEU 155 267 GLY 152 HIS 154 268 GLY 152 LEU 155 269 GLY 152 LEU 156 270 ASP 153 LEU 155 271 ASP 153 LEU 156 272 ASP 153 HIS 157 273 HIS 154 LEU 156 274 HIS 154 HIS 157 275 HIS 154 SER 158 276 LEU 155 HIS 157 277 LEU 155 SER 158 278 LEU 155 THR 159 279 LEU 156 SER 158 280 LEU 156 THR 159 281 HIS 157 THR 159 282 HIS 157 ARG 160 283 SER 158 ARG 160 284 SER 158 LYS 161 285 SER 158 GLN 162 286 THR 159 LYS 161 287 THR 159 GLN 162 288 ARG 160 GLN 162 289 ARG 160 VAL 163 290 LYS 161 VAL 163 291 LYS 161 GLU 164 292 GLN 162 GLU 164 293 GLN 162 GLU 165 294 VAL 163 GLU 165 295 VAL 163 ALA 166 296 GLU 164 ALA 166 297 GLU 165 GLY 167 298 ALA 166 ASP 168 299 ALA 166 LYS 169 300 GLY 167 LYS 169 301 ASP 168 LEU 170 302 LEU 170 ALA 172 303 LEU 170 ASP 173 304 LEU 170 ASP 174 305 PRO 171 ASP 173 306 PRO 171 ASP 174 307 PRO 171 LYS 175 308 ALA 172 ASP 174 309 ALA 172 LYS 175 310 ASP 173 LYS 175 311 ASP 173 THR 176 312 ASP 174 THR 176 313 ASP 174 ALA 177 314 LYS 175 ALA 177 315 LYS 175 ILE 178 316 THR 176 ILE 178 317 THR 176 GLU 179 318 ALA 177 GLU 179 319 ALA 177 SER 180 320 ALA 177 ALA 181 321 ILE 178 SER 180 322 ILE 178 ALA 181 323 ILE 178 LEU 182 324 GLU 179 ALA 181 325 GLU 179 LEU 182 326 SER 180 LEU 182 327 SER 180 THR 183 328 ALA 181 THR 183 329 ALA 181 ALA 184 330 ALA 181 LEU 185 331 LEU 182 ALA 184 332 LEU 182 LEU 185 333 THR 183 LEU 185 334 THR 183 GLU 186 335 ALA 184 GLU 186 336 ALA 184 THR 187 337 ALA 184 ALA 188 338 LEU 185 THR 187 339 LEU 185 ALA 188 340 GLU 186 ALA 188 341 GLU 186 LEU 189 342 THR 187 LEU 189 343 THR 187 LYS 190 344 ALA 188 LYS 190 345 LEU 189 GLY 191 346 GLY 191 ASP 193 347 GLU 192 LYS 194 348 ASP 193 ALA 195 349 ASP 193 ALA 196 350 LYS 194 ALA 196 351 LYS 194 ILE 197 352 LYS 194 GLU 198 353 ALA 195 ILE 197 354 ALA 195 GLU 198 355 ALA 195 ALA 199 356 ALA 196 GLU 198 357 ALA 196 ALA 199 358 ILE 197 ALA 199 359 ILE 197 LYS 200 360 GLU 198 LYS 200 361 GLU 198 MET 201 362 ALA 199 MET 201 363 ALA 199 GLN 202 364 LYS 200 GLN 202 365 LYS 200 GLU 203 366 LYS 200 LEU 204 367 MET 201 GLU 203 368 MET 201 LEU 204 369 MET 201 ALA 205 370 GLN 202 LEU 204 371 GLN 202 ALA 205 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 ALA 205 SER 208 378 GLN 206 SER 208 379 VAL 207 GLN 209 380 SER 208 LYS 210 381 SER 208 LEU 211 382 GLN 209 LEU 211 383 GLN 209 MET 212 384 LYS 210 MET 212 385 LYS 210 GLU 213 386 LYS 210 ILE 214 387 LEU 211 GLU 213 388 LEU 211 ILE 214 389 LEU 211 ALA 215 390 MET 212 ILE 214 391 MET 212 ALA 215 392 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.050809385824 VDW energy between peptide-group centers: -386.563493225314 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.61803 2 VAL 7 ASN 28 -0.65778 3 VAL 7 THR 29 -0.65722 4 THR 8 LYS 27 -0.33986 5 PRO 9 LYS 27 -0.41858 6 LEU 10 ALA 26 -0.48314 7 LEU 10 GLN 55 -0.47393 8 SER 11 ILE 25 -0.79543 9 SER 11 GLN 55 -0.94810 10 LEU 12 THR 23 -0.48576 11 LEU 12 LEU 24 -0.40465 12 LEU 12 LEU 54 -0.53619 13 GLY 13 VAL 53 -0.44113 14 ILE 14 MET 21 -0.35947 15 GLU 15 GLY 19 -0.66348 16 GLU 15 VAL 20 -0.90208 17 THR 16 GLY 18 -1.84579 18 GLY 19 ARG 60 -0.65014 19 VAL 20 LYS 59 -0.47965 20 VAL 20 ARG 60 -0.71641 21 ALA 26 ASN 28 -0.53074 22 PRO 32 ILE 91 -0.42563 23 THR 33 ASP 90 -0.49378 24 LYS 34 THR 88 -0.31834 25 LYS 34 PHE 89 -0.43969 26 HIS 35 THR 88 -0.47505 27 SER 36 VAL 87 -0.47832 28 PHE 39 ARG 219 -0.88092 29 THR 41 ARG 80 -0.33017 30 GLU 43 ASN 45 -0.60043 31 GLU 43 PRO 79 -0.65924 32 ASP 44 ALA 78 -0.30576 33 SER 47 ASP 73 -0.32332 34 SER 47 GLY 74 -0.36862 35 ALA 48 LEU 72 -0.37350 36 VAL 49 THR 223 -0.76061 37 SER 50 PHE 70 -0.69917 38 ILE 51 GLN 69 -0.74605 39 HIS 52 GLY 68 -0.70504 40 VAL 53 SER 66 -1.11574 41 LEU 54 ASN 64 -0.38478 42 LEU 54 LYS 65 -0.60170 43 ARG 60 ALA 62 -1.01592 44 ALA 61 ASP 63 -0.87670 45 ILE 85 ALA 101 -0.70202 46 ILE 85 LYS 102 -0.35548 47 PHE 89 HIS 98 -0.45457 48 ASP 90 LEU 97 -0.70033 49 ILE 91 GLY 95 -0.44688 50 ILE 91 ILE 96 -0.43422 51 ASP 92 ASP 94 -0.95558 52 ILE 96 ILE 114 -0.34335 53 LEU 97 THR 113 -0.49852 54 HIS 98 ILE 112 -0.55655 55 VAL 99 LYS 111 -0.44462 56 SER 100 GLU 109 -0.47537 57 SER 100 GLN 110 -0.42610 58 ALA 101 LYS 108 -0.41455 59 LYS 102 GLY 107 -0.72671 60 LYS 102 LYS 108 -0.33017 61 ASP 103 ASN 105 -0.72976 62 LYS 115 SER 117 -0.96125 63 LEU 120 GLU 124 -0.42245 64 ASN 121 ASP 123 -1.20425 65 ASN 121 GLU 124 -0.63117 66 GLU 122 GLU 124 -1.48780 67 GLU 122 ILE 125 -0.46329 68 ASP 123 ILE 125 -0.91222 69 ASP 123 GLN 126 -0.39064 70 GLU 124 GLN 126 -1.43262 71 GLU 124 LYS 127 -0.55144 72 ILE 125 LYS 127 -1.41302 73 ILE 125 MET 128 -0.42423 74 GLN 126 MET 128 -1.28464 75 GLN 126 VAL 129 -0.70799 76 LYS 127 VAL 129 -1.68619 77 LYS 127 ARG 130 -0.60252 78 MET 128 ARG 130 -0.86803 79 MET 128 ASP 131 -0.45554 80 VAL 129 ASP 131 -0.99386 81 ASP 131 GLU 133 -1.40077 82 ASP 131 ALA 134 -0.45534 83 ALA 132 ALA 134 -0.97065 84 ALA 132 ASN 135 -0.60064 85 GLU 133 ASN 135 -1.37806 86 ASN 135 GLU 137 -1.29566 87 ASN 135 ALA 138 -0.47607 88 ALA 136 ALA 138 -1.12521 89 ALA 136 ASP 139 -0.58293 90 GLU 137 ASP 139 -1.96068 91 GLU 137 ARG 140 -0.67820 92 ALA 138 ARG 140 -1.27714 93 ALA 138 LYS 141 -0.59531 94 ASP 139 LYS 141 -1.23677 95 ASP 139 PHE 142 -0.36710 96 ARG 140 PHE 142 -0.61241 97 ARG 140 GLU 143 -0.41575 98 LYS 141 GLU 143 -1.52738 99 LYS 141 GLU 144 -0.41575 100 PHE 142 GLU 144 -0.86770 101 PHE 142 LEU 145 -0.40498 102 GLU 143 LEU 145 -1.45169 103 GLU 143 VAL 146 -0.42609 104 GLU 144 VAL 146 -0.81628 105 GLU 144 GLN 147 -0.36735 106 LEU 145 GLN 147 -1.09489 107 LEU 145 THR 148 -0.36187 108 VAL 146 THR 148 -0.68464 109 VAL 146 ARG 149 -0.44539 110 GLN 147 ARG 149 -1.30519 111 GLN 147 ASN 150 -0.47336 112 THR 148 ASN 150 -0.91542 113 THR 148 GLN 151 -0.30982 114 ARG 149 GLN 151 -1.21546 115 ARG 149 GLY 152 -0.46377 116 ASN 150 GLY 152 -1.05793 117 ASN 150 ASP 153 -0.37103 118 GLN 151 ASP 153 -1.23040 119 GLN 151 HIS 154 -0.62316 120 GLY 152 HIS 154 -2.10202 121 GLY 152 LEU 155 -0.80314 122 ASP 153 LEU 155 -1.20695 123 ASP 153 LEU 156 -0.51461 124 HIS 154 LEU 156 -0.99963 125 HIS 154 HIS 157 -0.47048 126 LEU 155 HIS 157 -0.87165 127 LEU 155 SER 158 -0.51071 128 LEU 156 SER 158 -1.04630 129 LEU 156 THR 159 -0.56091 130 HIS 157 THR 159 -1.04594 131 SER 158 ARG 160 -0.58885 132 SER 158 LYS 161 -0.39350 133 THR 159 LYS 161 -1.17926 134 ARG 160 GLN 162 -0.57907 135 LYS 161 VAL 163 -1.17576 136 LYS 161 GLU 164 -0.34111 137 GLN 162 GLU 164 -0.81285 138 GLN 162 GLU 165 -0.30045 139 VAL 163 GLU 165 -1.10615 140 VAL 163 ALA 166 -0.47196 141 GLU 164 ALA 166 -1.43817 142 ALA 166 ASP 168 -1.04151 143 ALA 166 LYS 169 -0.44382 144 GLY 167 LYS 169 -0.69237 145 PRO 171 ASP 173 -1.20592 146 PRO 171 ASP 174 -0.61610 147 ALA 172 ASP 174 -1.30629 148 ALA 172 LYS 175 -0.44579 149 ASP 173 LYS 175 -0.83764 150 ASP 174 THR 176 -0.77704 151 LYS 175 ALA 177 -0.78462 152 LYS 175 ILE 178 -0.36421 153 THR 176 ILE 178 -0.87519 154 THR 176 GLU 179 -0.37284 155 ALA 177 GLU 179 -0.99921 156 ALA 177 SER 180 -0.56620 157 ILE 178 SER 180 -1.40219 158 ILE 178 ALA 181 -0.64241 159 GLU 179 ALA 181 -1.05463 160 GLU 179 LEU 182 -0.41240 161 SER 180 LEU 182 -0.97138 162 SER 180 THR 183 -0.38869 163 ALA 181 THR 183 -1.00593 164 ALA 181 ALA 184 -0.47605 165 LEU 182 ALA 184 -1.17533 166 LEU 182 LEU 185 -0.51171 167 THR 183 LEU 185 -1.14202 168 THR 183 GLU 186 -0.42411 169 ALA 184 GLU 186 -1.05246 170 ALA 184 THR 187 -0.49071 171 LEU 185 THR 187 -1.18480 172 LEU 185 ALA 188 -0.49389 173 GLU 186 ALA 188 -1.04323 174 GLU 186 LEU 189 -0.36929 175 THR 187 LEU 189 -1.14771 176 ALA 188 LYS 190 -0.79895 177 ASP 193 ALA 195 -1.05801 178 ASP 193 ALA 196 -0.40874 179 LYS 194 ALA 196 -1.10814 180 LYS 194 ILE 197 -0.58354 181 ALA 195 ILE 197 -1.31493 182 ALA 195 GLU 198 -0.70918 183 ALA 196 GLU 198 -1.27719 184 ALA 196 ALA 199 -0.33099 185 ILE 197 ALA 199 -0.65550 186 ILE 197 LYS 200 -0.34843 187 GLU 198 LYS 200 -1.04109 188 GLU 198 MET 201 -0.42714 189 ALA 199 MET 201 -1.06961 190 ALA 199 GLN 202 -0.58886 191 LYS 200 GLN 202 -2.12198 192 LYS 200 GLU 203 -0.61458 193 MET 201 GLU 203 -1.01781 194 MET 201 LEU 204 -0.44787 195 GLN 202 LEU 204 -1.23098 196 GLN 202 ALA 205 -0.58894 197 GLU 203 ALA 205 -1.18630 198 GLU 203 GLN 206 -0.36781 199 LEU 204 GLN 206 -0.93750 200 LEU 204 VAL 207 -0.42840 201 ALA 205 VAL 207 -0.74473 202 SER 208 LYS 210 -0.86065 203 SER 208 LEU 211 -0.33290 204 GLN 209 LEU 211 -0.74557 205 GLN 209 MET 212 -0.35334 206 LYS 210 MET 212 -1.33058 207 LYS 210 GLU 213 -0.49071 208 LEU 211 GLU 213 -1.18995 209 LEU 211 ILE 214 -0.62087 210 MET 212 ILE 214 -1.18945 211 MET 212 ALA 215 -0.52909 212 GLU 213 ALA 215 -0.92237 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.61803 2 VAL 7 ASN 28 -0.65778 3 PRO 9 LYS 27 -0.41858 4 LEU 10 ALA 26 -0.48314 5 SER 11 ILE 25 -0.79543 6 SER 11 GLN 55 -0.94810 7 LEU 12 THR 23 -0.48576 8 LEU 12 LEU 54 -0.53619 9 GLY 13 VAL 53 -0.44113 10 ILE 14 MET 21 -0.35947 11 GLU 15 VAL 20 -0.90208 12 THR 16 GLY 18 -1.84579 13 VAL 20 ARG 60 -0.71641 14 ALA 26 ASN 28 -0.53074 15 PRO 32 ILE 91 -0.42563 16 THR 33 ASP 90 -0.49378 17 LYS 34 PHE 89 -0.43969 18 HIS 35 THR 88 -0.47505 19 SER 36 VAL 87 -0.47832 20 PHE 39 ARG 219 -0.88092 21 THR 41 ARG 80 -0.33017 22 GLU 43 ASN 45 -0.60043 23 GLU 43 PRO 79 -0.65924 24 ASP 44 ALA 78 -0.30576 25 SER 47 GLY 74 -0.36862 26 ALA 48 LEU 72 -0.37350 27 VAL 49 THR 223 -0.76061 28 SER 50 PHE 70 -0.69917 29 ILE 51 GLN 69 -0.74605 30 HIS 52 GLY 68 -0.70504 31 VAL 53 SER 66 -1.11574 32 LEU 54 LYS 65 -0.60170 33 ARG 60 ALA 62 -1.01592 34 ALA 61 ASP 63 -0.87670 35 ILE 85 ALA 101 -0.70202 36 PHE 89 HIS 98 -0.45457 37 ASP 90 LEU 97 -0.70033 38 ILE 91 GLY 95 -0.44688 39 ASP 92 ASP 94 -0.95558 40 ILE 96 ILE 114 -0.34335 41 LEU 97 THR 113 -0.49852 42 HIS 98 ILE 112 -0.55655 43 VAL 99 LYS 111 -0.44462 44 SER 100 GLU 109 -0.47537 45 ALA 101 LYS 108 -0.41455 46 LYS 102 GLY 107 -0.72671 47 ASP 103 ASN 105 -0.72976 48 LYS 115 SER 117 -0.96125 49 LEU 120 GLU 124 -0.42245 50 ASN 121 ASP 123 -1.20425 51 ASN 121 GLU 124 -0.63117 52 GLU 122 GLU 124 -1.48780 53 GLU 122 ILE 125 -0.46329 54 ASP 123 ILE 125 -0.91222 55 ASP 123 GLN 126 -0.39064 56 GLU 124 GLN 126 -1.43262 57 GLU 124 LYS 127 -0.55144 58 ILE 125 LYS 127 -1.41302 59 ILE 125 MET 128 -0.42423 60 GLN 126 MET 128 -1.28464 61 GLN 126 VAL 129 -0.70799 62 LYS 127 VAL 129 -1.68619 63 LYS 127 ARG 130 -0.60252 64 MET 128 ARG 130 -0.86803 65 MET 128 ASP 131 -0.45554 66 VAL 129 ASP 131 -0.99386 67 ASP 131 GLU 133 -1.40077 68 ASP 131 ALA 134 -0.45534 69 ALA 132 ALA 134 -0.97065 70 ALA 132 ASN 135 -0.60064 71 GLU 133 ASN 135 -1.37806 72 ASN 135 GLU 137 -1.29566 73 ASN 135 ALA 138 -0.47607 74 ALA 136 ALA 138 -1.12521 75 ALA 136 ASP 139 -0.58293 76 GLU 137 ASP 139 -1.96068 77 GLU 137 ARG 140 -0.67820 78 ALA 138 ARG 140 -1.27714 79 ALA 138 LYS 141 -0.59531 80 ASP 139 LYS 141 -1.23677 81 ASP 139 PHE 142 -0.36710 82 ARG 140 PHE 142 -0.61241 83 ARG 140 GLU 143 -0.41575 84 LYS 141 GLU 143 -1.52738 85 LYS 141 GLU 144 -0.41575 86 PHE 142 GLU 144 -0.86770 87 PHE 142 LEU 145 -0.40498 88 GLU 143 LEU 145 -1.45169 89 GLU 143 VAL 146 -0.42609 90 GLU 144 VAL 146 -0.81628 91 GLU 144 GLN 147 -0.36735 92 LEU 145 GLN 147 -1.09489 93 LEU 145 THR 148 -0.36187 94 VAL 146 THR 148 -0.68464 95 VAL 146 ARG 149 -0.44539 96 GLN 147 ARG 149 -1.30519 97 GLN 147 ASN 150 -0.47336 98 THR 148 ASN 150 -0.91542 99 THR 148 GLN 151 -0.30982 100 ARG 149 GLN 151 -1.21546 101 ARG 149 GLY 152 -0.46377 102 ASN 150 GLY 152 -1.05793 103 ASN 150 ASP 153 -0.37103 104 GLN 151 ASP 153 -1.23040 105 GLN 151 HIS 154 -0.62316 106 GLY 152 HIS 154 -2.10202 107 GLY 152 LEU 155 -0.80314 108 ASP 153 LEU 155 -1.20695 109 ASP 153 LEU 156 -0.51461 110 HIS 154 LEU 156 -0.99963 111 HIS 154 HIS 157 -0.47048 112 LEU 155 HIS 157 -0.87165 113 LEU 155 SER 158 -0.51071 114 LEU 156 SER 158 -1.04630 115 LEU 156 THR 159 -0.56091 116 HIS 157 THR 159 -1.04594 117 SER 158 ARG 160 -0.58885 118 SER 158 LYS 161 -0.39350 119 THR 159 LYS 161 -1.17926 120 ARG 160 GLN 162 -0.57907 121 LYS 161 VAL 163 -1.17576 122 LYS 161 GLU 164 -0.34111 123 GLN 162 GLU 164 -0.81285 124 GLN 162 GLU 165 -0.30045 125 VAL 163 GLU 165 -1.10615 126 VAL 163 ALA 166 -0.47196 127 GLU 164 ALA 166 -1.43817 128 ALA 166 ASP 168 -1.04151 129 ALA 166 LYS 169 -0.44382 130 GLY 167 LYS 169 -0.69237 131 PRO 171 ASP 173 -1.20592 132 PRO 171 ASP 174 -0.61610 133 ALA 172 ASP 174 -1.30629 134 ALA 172 LYS 175 -0.44579 135 ASP 173 LYS 175 -0.83764 136 ASP 174 THR 176 -0.77704 137 LYS 175 ALA 177 -0.78462 138 LYS 175 ILE 178 -0.36421 139 THR 176 ILE 178 -0.87519 140 THR 176 GLU 179 -0.37284 141 ALA 177 GLU 179 -0.99921 142 ALA 177 SER 180 -0.56620 143 ILE 178 SER 180 -1.40219 144 ILE 178 ALA 181 -0.64241 145 GLU 179 ALA 181 -1.05463 146 GLU 179 LEU 182 -0.41240 147 SER 180 LEU 182 -0.97138 148 SER 180 THR 183 -0.38869 149 ALA 181 THR 183 -1.00593 150 ALA 181 ALA 184 -0.47605 151 LEU 182 ALA 184 -1.17533 152 LEU 182 LEU 185 -0.51171 153 THR 183 LEU 185 -1.14202 154 THR 183 GLU 186 -0.42411 155 ALA 184 GLU 186 -1.05246 156 ALA 184 THR 187 -0.49071 157 LEU 185 THR 187 -1.18480 158 LEU 185 ALA 188 -0.49389 159 GLU 186 ALA 188 -1.04323 160 GLU 186 LEU 189 -0.36929 161 THR 187 LEU 189 -1.14771 162 ALA 188 LYS 190 -0.79895 163 ASP 193 ALA 195 -1.05801 164 ASP 193 ALA 196 -0.40874 165 LYS 194 ALA 196 -1.10814 166 LYS 194 ILE 197 -0.58354 167 ALA 195 ILE 197 -1.31493 168 ALA 195 GLU 198 -0.70918 169 ALA 196 GLU 198 -1.27719 170 ALA 196 ALA 199 -0.33099 171 ILE 197 ALA 199 -0.65550 172 ILE 197 LYS 200 -0.34843 173 GLU 198 LYS 200 -1.04109 174 GLU 198 MET 201 -0.42714 175 ALA 199 MET 201 -1.06961 176 ALA 199 GLN 202 -0.58886 177 LYS 200 GLN 202 -2.12198 178 LYS 200 GLU 203 -0.61458 179 MET 201 GLU 203 -1.01781 180 MET 201 LEU 204 -0.44787 181 GLN 202 LEU 204 -1.23098 182 GLN 202 ALA 205 -0.58894 183 GLU 203 ALA 205 -1.18630 184 GLU 203 GLN 206 -0.36781 185 LEU 204 GLN 206 -0.93750 186 LEU 204 VAL 207 -0.42840 187 ALA 205 VAL 207 -0.74473 188 SER 208 LYS 210 -0.86065 189 SER 208 LEU 211 -0.33290 190 GLN 209 LEU 211 -0.74557 191 GLN 209 MET 212 -0.35334 192 LYS 210 MET 212 -1.33058 193 LYS 210 GLU 213 -0.49071 194 LEU 211 GLU 213 -1.18995 195 LEU 211 ILE 214 -0.62087 196 MET 212 ILE 214 -1.18945 197 MET 212 ALA 215 -0.52909 198 GLU 213 ALA 215 -0.92237 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 31 36 91 86 antiparallel beta 4 49 52 70 67 antiparallel beta 5 95 99 114 110 antiparallel beta 6 99 102 109 106 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 32 37 92 87 beta 50 53 71 68 beta 96 100 115 111 beta 100 103 110 107 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.389060362110241 1 roznica 0.390512738931234 1 roznica 0.391987388953200 1 roznica 0.393483050977759 1 roznica 0.394998493880660 1 roznica 0.396532507006434 1 roznica 0.398083889098560 1 roznica 0.399651435997800 1 roznica 0.401233927524961 1 roznica 0.402830113859788 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 ILE 14 VAL 20 37 ILE 14 MET 21 38 ILE 14 ILE 51 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ALA 42 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 PRO 79 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 ASN 45 PRO 77 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 LEU 72 GLY 74 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 ILE 85 ASP 103 146 GLU 86 SER 100 147 GLU 86 ALA 101 148 VAL 87 VAL 99 149 VAL 87 SER 100 150 THR 88 HIS 98 151 THR 88 VAL 99 152 PHE 89 LEU 97 153 PHE 89 HIS 98 154 ASP 90 ILE 96 155 ASP 90 LEU 97 156 ILE 91 ALA 93 157 ILE 91 ASP 94 158 ILE 91 GLY 95 159 ILE 91 ILE 96 160 ILE 91 LEU 97 161 ASP 92 ASP 94 162 ASP 92 GLY 95 163 ALA 93 GLY 95 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 ASN 105 181 LYS 102 SER 106 182 LYS 102 GLY 107 183 LYS 102 LYS 108 184 ASP 103 ASN 105 185 ASP 103 SER 106 186 LYS 104 SER 106 187 ASN 105 GLY 107 188 SER 106 LYS 108 189 ILE 114 ALA 116 190 ILE 114 SER 117 191 LYS 115 SER 117 192 ALA 116 SER 118 193 LEU 120 GLU 122 194 LEU 120 ASP 123 195 LEU 120 GLU 124 196 ASN 121 ASP 123 197 ASN 121 GLU 124 198 ASN 121 ILE 125 199 GLU 122 GLU 124 200 GLU 122 ILE 125 201 ASP 123 ILE 125 202 ASP 123 GLN 126 203 GLU 124 GLN 126 204 GLU 124 LYS 127 205 ILE 125 LYS 127 206 ILE 125 MET 128 207 GLN 126 MET 128 208 GLN 126 VAL 129 209 GLN 126 ARG 130 210 LYS 127 VAL 129 211 LYS 127 ARG 130 212 LYS 127 ASP 131 213 MET 128 ARG 130 214 MET 128 ASP 131 215 VAL 129 ASP 131 216 VAL 129 ALA 132 217 ARG 130 ALA 132 218 ARG 130 GLU 133 219 ASP 131 GLU 133 220 ASP 131 ALA 134 221 ASP 131 ASN 135 222 ALA 132 ALA 134 223 ALA 132 ASN 135 224 GLU 133 ASN 135 225 ALA 134 ALA 136 226 ASN 135 GLU 137 227 ASN 135 ALA 138 228 ALA 136 ALA 138 229 ALA 136 ASP 139 230 ALA 136 ARG 140 231 GLU 137 ASP 139 232 GLU 137 ARG 140 233 GLU 137 LYS 141 234 ALA 138 ARG 140 235 ALA 138 LYS 141 236 ALA 138 PHE 142 237 ASP 139 LYS 141 238 ASP 139 PHE 142 239 ASP 139 GLU 143 240 ARG 140 PHE 142 241 ARG 140 GLU 143 242 LYS 141 GLU 143 243 LYS 141 GLU 144 244 PHE 142 GLU 144 245 PHE 142 LEU 145 246 GLU 143 LEU 145 247 GLU 143 VAL 146 248 GLU 144 VAL 146 249 GLU 144 GLN 147 250 LEU 145 GLN 147 251 LEU 145 THR 148 252 LEU 145 ARG 149 253 VAL 146 THR 148 254 VAL 146 ARG 149 255 VAL 146 ASN 150 256 GLN 147 ARG 149 257 GLN 147 ASN 150 258 THR 148 ASN 150 259 THR 148 GLN 151 260 ARG 149 GLN 151 261 ARG 149 GLY 152 262 ASN 150 GLY 152 263 ASN 150 ASP 153 264 GLN 151 ASP 153 265 GLN 151 HIS 154 266 GLN 151 LEU 155 267 GLY 152 HIS 154 268 GLY 152 LEU 155 269 GLY 152 LEU 156 270 ASP 153 LEU 155 271 ASP 153 LEU 156 272 ASP 153 HIS 157 273 HIS 154 LEU 156 274 HIS 154 HIS 157 275 HIS 154 SER 158 276 LEU 155 HIS 157 277 LEU 155 SER 158 278 LEU 155 THR 159 279 LEU 156 SER 158 280 LEU 156 THR 159 281 HIS 157 THR 159 282 HIS 157 ARG 160 283 SER 158 ARG 160 284 SER 158 LYS 161 285 SER 158 GLN 162 286 THR 159 LYS 161 287 THR 159 GLN 162 288 ARG 160 GLN 162 289 ARG 160 VAL 163 290 LYS 161 VAL 163 291 LYS 161 GLU 164 292 GLN 162 GLU 164 293 GLN 162 GLU 165 294 VAL 163 GLU 165 295 VAL 163 ALA 166 296 GLU 164 ALA 166 297 GLU 165 GLY 167 298 ALA 166 ASP 168 299 ALA 166 LYS 169 300 GLY 167 LYS 169 301 ASP 168 LEU 170 302 LEU 170 ALA 172 303 LEU 170 ASP 173 304 LEU 170 ASP 174 305 PRO 171 ASP 173 306 PRO 171 ASP 174 307 PRO 171 LYS 175 308 ALA 172 ASP 174 309 ALA 172 LYS 175 310 ASP 173 LYS 175 311 ASP 173 THR 176 312 ASP 174 THR 176 313 ASP 174 ALA 177 314 LYS 175 ALA 177 315 LYS 175 ILE 178 316 THR 176 ILE 178 317 THR 176 GLU 179 318 ALA 177 GLU 179 319 ALA 177 SER 180 320 ALA 177 ALA 181 321 ILE 178 SER 180 322 ILE 178 ALA 181 323 ILE 178 LEU 182 324 GLU 179 ALA 181 325 GLU 179 LEU 182 326 SER 180 LEU 182 327 SER 180 THR 183 328 ALA 181 THR 183 329 ALA 181 ALA 184 330 ALA 181 LEU 185 331 LEU 182 ALA 184 332 LEU 182 LEU 185 333 THR 183 LEU 185 334 THR 183 GLU 186 335 ALA 184 GLU 186 336 ALA 184 THR 187 337 ALA 184 ALA 188 338 LEU 185 THR 187 339 LEU 185 ALA 188 340 GLU 186 ALA 188 341 GLU 186 LEU 189 342 THR 187 LEU 189 343 THR 187 LYS 190 344 ALA 188 LYS 190 345 LEU 189 GLY 191 346 GLY 191 ASP 193 347 GLU 192 LYS 194 348 ASP 193 ALA 195 349 ASP 193 ALA 196 350 LYS 194 ALA 196 351 LYS 194 ILE 197 352 LYS 194 GLU 198 353 ALA 195 ILE 197 354 ALA 195 GLU 198 355 ALA 195 ALA 199 356 ALA 196 GLU 198 357 ALA 196 ALA 199 358 ILE 197 ALA 199 359 ILE 197 LYS 200 360 GLU 198 LYS 200 361 GLU 198 MET 201 362 ALA 199 MET 201 363 ALA 199 GLN 202 364 LYS 200 GLN 202 365 LYS 200 GLU 203 366 LYS 200 LEU 204 367 MET 201 GLU 203 368 MET 201 LEU 204 369 MET 201 ALA 205 370 GLN 202 LEU 204 371 GLN 202 ALA 205 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 ALA 205 SER 208 378 GLN 206 SER 208 379 VAL 207 GLN 209 380 SER 208 LYS 210 381 SER 208 LEU 211 382 GLN 209 LEU 211 383 GLN 209 MET 212 384 LYS 210 MET 212 385 LYS 210 GLU 213 386 LYS 210 ILE 214 387 LEU 211 GLU 213 388 LEU 211 ILE 214 389 LEU 211 ALA 215 390 MET 212 ILE 214 391 MET 212 ALA 215 392 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.119427703367 VDW energy between peptide-group centers: -380.001129325201 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.61723 2 VAL 7 ASN 28 -0.65262 3 VAL 7 THR 29 -0.65933 4 THR 8 LYS 27 -0.33071 5 PRO 9 LYS 27 -0.41280 6 LEU 10 ALA 26 -0.48850 7 LEU 10 GLN 55 -0.47768 8 SER 11 ILE 25 -0.78945 9 SER 11 GLN 55 -0.95103 10 LEU 12 THR 23 -0.48111 11 LEU 12 LEU 24 -0.39347 12 LEU 12 LEU 54 -0.53858 13 GLY 13 THR 22 -0.30462 14 GLY 13 VAL 53 -0.44982 15 ILE 14 MET 21 -0.37242 16 GLU 15 GLY 19 -0.66033 17 GLU 15 VAL 20 -0.85320 18 THR 16 GLY 18 -1.86432 19 GLY 19 ARG 60 -0.64670 20 VAL 20 LYS 59 -0.48696 21 VAL 20 ARG 60 -0.71099 22 ALA 26 ASN 28 -0.54130 23 PRO 32 ILE 91 -0.41284 24 THR 33 ASP 90 -0.49292 25 LYS 34 THR 88 -0.31816 26 LYS 34 PHE 89 -0.43426 27 HIS 35 THR 88 -0.46329 28 SER 36 VAL 87 -0.47907 29 PHE 39 ARG 219 -0.87546 30 THR 41 ARG 80 -0.32561 31 ALA 42 ARG 80 -0.30976 32 GLU 43 ASN 45 -0.57389 33 GLU 43 PRO 79 -0.77335 34 ASP 44 ALA 78 -0.30694 35 SER 47 ASP 73 -0.32139 36 SER 47 GLY 74 -0.37943 37 ALA 48 LEU 72 -0.38373 38 VAL 49 THR 223 -0.78621 39 SER 50 PHE 70 -0.67221 40 ILE 51 GLN 69 -0.74150 41 HIS 52 GLY 68 -0.69664 42 VAL 53 SER 66 -1.09898 43 LEU 54 ASN 64 -0.38023 44 LEU 54 LYS 65 -0.60162 45 ARG 60 ALA 62 -1.02659 46 ALA 61 ASP 63 -0.87276 47 ILE 85 ALA 101 -0.68320 48 ILE 85 LYS 102 -0.36882 49 PHE 89 HIS 98 -0.45301 50 ASP 90 LEU 97 -0.69362 51 ILE 91 GLY 95 -0.45070 52 ILE 91 ILE 96 -0.43638 53 ASP 92 ASP 94 -0.97518 54 ILE 96 ILE 114 -0.33735 55 LEU 97 THR 113 -0.49909 56 HIS 98 ILE 112 -0.55432 57 VAL 99 LYS 111 -0.45293 58 SER 100 GLU 109 -0.47697 59 SER 100 GLN 110 -0.42640 60 ALA 101 LYS 108 -0.39694 61 LYS 102 GLY 107 -0.69688 62 LYS 102 LYS 108 -0.32592 63 ASP 103 ASN 105 -0.74698 64 LYS 115 SER 117 -0.96625 65 LEU 120 GLU 124 -0.44004 66 ASN 121 ASP 123 -1.23610 67 ASN 121 GLU 124 -0.70963 68 GLU 122 GLU 124 -1.70388 69 GLU 122 ILE 125 -0.47275 70 ASP 123 ILE 125 -0.83564 71 ASP 123 GLN 126 -0.36243 72 GLU 124 GLN 126 -1.32294 73 GLU 124 LYS 127 -0.55394 74 ILE 125 LYS 127 -1.52550 75 ILE 125 MET 128 -0.43612 76 GLN 126 MET 128 -1.37453 77 GLN 126 VAL 129 -0.75471 78 LYS 127 VAL 129 -1.62942 79 LYS 127 ARG 130 -0.58288 80 MET 128 ARG 130 -0.83521 81 MET 128 ASP 131 -0.45391 82 VAL 129 ASP 131 -1.02849 83 ASP 131 GLU 133 -1.31159 84 ASP 131 ALA 134 -0.43931 85 ALA 132 ALA 134 -0.95627 86 ALA 132 ASN 135 -0.66461 87 GLU 133 ASN 135 -1.63380 88 ASN 135 GLU 137 -1.19708 89 ASN 135 ALA 138 -0.45747 90 ALA 136 ALA 138 -1.13819 91 ALA 136 ASP 139 -0.59881 92 GLU 137 ASP 139 -2.21080 93 GLU 137 ARG 140 -0.72649 94 ALA 138 ARG 140 -1.25499 95 ALA 138 LYS 141 -0.60382 96 ASP 139 LYS 141 -1.24001 97 ASP 139 PHE 142 -0.33460 98 ARG 140 PHE 142 -0.56480 99 ARG 140 GLU 143 -0.39778 100 LYS 141 GLU 143 -1.51449 101 LYS 141 GLU 144 -0.42228 102 PHE 142 GLU 144 -0.88346 103 PHE 142 LEU 145 -0.41993 104 GLU 143 LEU 145 -1.63436 105 GLU 143 VAL 146 -0.44370 106 GLU 144 VAL 146 -0.77249 107 GLU 144 GLN 147 -0.36214 108 LEU 145 GLN 147 -1.11914 109 LEU 145 THR 148 -0.33643 110 VAL 146 THR 148 -0.65318 111 VAL 146 ARG 149 -0.42493 112 GLN 147 ARG 149 -1.27110 113 GLN 147 ASN 150 -0.47352 114 THR 148 ASN 150 -0.94830 115 THR 148 GLN 151 -0.31799 116 ARG 149 GLN 151 -1.37921 117 ARG 149 GLY 152 -0.49967 118 ASN 150 GLY 152 -1.07326 119 ASN 150 ASP 153 -0.36262 120 GLN 151 ASP 153 -1.18989 121 GLN 151 HIS 154 -0.60302 122 GLY 152 HIS 154 -2.11069 123 GLY 152 LEU 155 -0.79736 124 ASP 153 LEU 155 -1.20960 125 ASP 153 LEU 156 -0.51919 126 HIS 154 LEU 156 -1.00343 127 HIS 154 HIS 157 -0.47087 128 LEU 155 HIS 157 -0.87131 129 LEU 155 SER 158 -0.51445 130 LEU 156 SER 158 -1.07075 131 LEU 156 THR 159 -0.57973 132 HIS 157 THR 159 -1.04133 133 SER 158 ARG 160 -0.54090 134 SER 158 LYS 161 -0.36857 135 THR 159 LYS 161 -1.15702 136 THR 159 GLN 162 -0.30245 137 ARG 160 GLN 162 -0.58134 138 LYS 161 VAL 163 -1.26730 139 LYS 161 GLU 164 -0.33180 140 GLN 162 GLU 164 -0.71206 141 VAL 163 GLU 165 -1.05434 142 VAL 163 ALA 166 -0.47077 143 GLU 164 ALA 166 -1.59472 144 ALA 166 ASP 168 -1.04819 145 ALA 166 LYS 169 -0.45289 146 GLY 167 LYS 169 -0.70162 147 PRO 171 ASP 173 -1.21672 148 PRO 171 ASP 174 -0.62025 149 ALA 172 ASP 174 -1.31405 150 ALA 172 LYS 175 -0.44282 151 ASP 173 LYS 175 -0.82836 152 ASP 174 THR 176 -0.78540 153 LYS 175 ALA 177 -0.78302 154 LYS 175 ILE 178 -0.36469 155 THR 176 ILE 178 -0.87928 156 THR 176 GLU 179 -0.37344 157 ALA 177 GLU 179 -0.99587 158 ALA 177 SER 180 -0.57073 159 ILE 178 SER 180 -1.43188 160 ILE 178 ALA 181 -0.64496 161 GLU 179 ALA 181 -1.03882 162 GLU 179 LEU 182 -0.40810 163 SER 180 LEU 182 -0.97391 164 SER 180 THR 183 -0.38782 165 ALA 181 THR 183 -1.01546 166 ALA 181 ALA 184 -0.47335 167 LEU 182 ALA 184 -1.17153 168 LEU 182 LEU 185 -0.51128 169 THR 183 LEU 185 -1.15084 170 THR 183 GLU 186 -0.42987 171 ALA 184 GLU 186 -1.07535 172 ALA 184 THR 187 -0.49646 173 LEU 185 THR 187 -1.18810 174 LEU 185 ALA 188 -0.49224 175 GLU 186 ALA 188 -1.03133 176 GLU 186 LEU 189 -0.36845 177 THR 187 LEU 189 -1.15720 178 ALA 188 LYS 190 -0.80688 179 ASP 193 ALA 195 -1.05893 180 ASP 193 ALA 196 -0.40634 181 LYS 194 ALA 196 -1.08234 182 LYS 194 ILE 197 -0.58555 183 ALA 195 ILE 197 -1.33666 184 ALA 195 GLU 198 -0.73377 185 ALA 196 GLU 198 -1.29807 186 ALA 196 ALA 199 -0.33075 187 ILE 197 ALA 199 -0.64661 188 ILE 197 LYS 200 -0.33527 189 GLU 198 LYS 200 -0.98401 190 GLU 198 MET 201 -0.41109 191 ALA 199 MET 201 -1.07518 192 ALA 199 GLN 202 -0.59363 193 LYS 200 GLN 202 -2.21146 194 LYS 200 GLU 203 -0.63863 195 MET 201 GLU 203 -1.04154 196 MET 201 LEU 204 -0.45206 197 GLN 202 LEU 204 -1.22075 198 GLN 202 ALA 205 -0.58636 199 GLU 203 ALA 205 -1.18057 200 GLU 203 GLN 206 -0.36830 201 LEU 204 GLN 206 -0.95001 202 LEU 204 VAL 207 -0.43054 203 ALA 205 VAL 207 -0.74060 204 SER 208 LYS 210 -0.86121 205 SER 208 LEU 211 -0.32754 206 GLN 209 LEU 211 -0.73460 207 GLN 209 MET 212 -0.34888 208 LYS 210 MET 212 -1.33544 209 LYS 210 GLU 213 -0.49350 210 LEU 211 GLU 213 -1.19882 211 LEU 211 ILE 214 -0.63268 212 MET 212 ILE 214 -1.21182 213 MET 212 ALA 215 -0.53017 214 GLU 213 ALA 215 -0.90253 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.61723 2 VAL 7 THR 29 -0.65933 3 PRO 9 LYS 27 -0.41280 4 LEU 10 ALA 26 -0.48850 5 SER 11 ILE 25 -0.78945 6 SER 11 GLN 55 -0.95103 7 LEU 12 THR 23 -0.48111 8 LEU 12 LEU 54 -0.53858 9 GLY 13 THR 22 -0.30462 10 GLY 13 VAL 53 -0.44982 11 ILE 14 MET 21 -0.37242 12 GLU 15 VAL 20 -0.85320 13 THR 16 GLY 18 -1.86432 14 VAL 20 ARG 60 -0.71099 15 ALA 26 ASN 28 -0.54130 16 PRO 32 ILE 91 -0.41284 17 THR 33 ASP 90 -0.49292 18 LYS 34 PHE 89 -0.43426 19 HIS 35 THR 88 -0.46329 20 SER 36 VAL 87 -0.47907 21 PHE 39 ARG 219 -0.87546 22 THR 41 ARG 80 -0.32561 23 GLU 43 ASN 45 -0.57389 24 GLU 43 PRO 79 -0.77335 25 ASP 44 ALA 78 -0.30694 26 SER 47 GLY 74 -0.37943 27 ALA 48 LEU 72 -0.38373 28 VAL 49 THR 223 -0.78621 29 SER 50 PHE 70 -0.67221 30 ILE 51 GLN 69 -0.74150 31 HIS 52 GLY 68 -0.69664 32 VAL 53 SER 66 -1.09898 33 LEU 54 LYS 65 -0.60162 34 ARG 60 ALA 62 -1.02659 35 ALA 61 ASP 63 -0.87276 36 ILE 85 ALA 101 -0.68320 37 PHE 89 HIS 98 -0.45301 38 ASP 90 LEU 97 -0.69362 39 ILE 91 GLY 95 -0.45070 40 ASP 92 ASP 94 -0.97518 41 ILE 96 ILE 114 -0.33735 42 LEU 97 THR 113 -0.49909 43 HIS 98 ILE 112 -0.55432 44 VAL 99 LYS 111 -0.45293 45 SER 100 GLU 109 -0.47697 46 ALA 101 LYS 108 -0.39694 47 LYS 102 GLY 107 -0.69688 48 ASP 103 ASN 105 -0.74698 49 LYS 115 SER 117 -0.96625 50 LEU 120 GLU 124 -0.44004 51 ASN 121 ASP 123 -1.23610 52 ASN 121 GLU 124 -0.70963 53 GLU 122 GLU 124 -1.70388 54 GLU 122 ILE 125 -0.47275 55 ASP 123 ILE 125 -0.83564 56 ASP 123 GLN 126 -0.36243 57 GLU 124 GLN 126 -1.32294 58 GLU 124 LYS 127 -0.55394 59 ILE 125 LYS 127 -1.52550 60 ILE 125 MET 128 -0.43612 61 GLN 126 MET 128 -1.37453 62 GLN 126 VAL 129 -0.75471 63 LYS 127 VAL 129 -1.62942 64 LYS 127 ARG 130 -0.58288 65 MET 128 ARG 130 -0.83521 66 MET 128 ASP 131 -0.45391 67 VAL 129 ASP 131 -1.02849 68 ASP 131 GLU 133 -1.31159 69 ASP 131 ALA 134 -0.43931 70 ALA 132 ALA 134 -0.95627 71 ALA 132 ASN 135 -0.66461 72 GLU 133 ASN 135 -1.63380 73 ASN 135 GLU 137 -1.19708 74 ASN 135 ALA 138 -0.45747 75 ALA 136 ALA 138 -1.13819 76 ALA 136 ASP 139 -0.59881 77 GLU 137 ASP 139 -2.21080 78 GLU 137 ARG 140 -0.72649 79 ALA 138 ARG 140 -1.25499 80 ALA 138 LYS 141 -0.60382 81 ASP 139 LYS 141 -1.24001 82 ASP 139 PHE 142 -0.33460 83 ARG 140 PHE 142 -0.56480 84 ARG 140 GLU 143 -0.39778 85 LYS 141 GLU 143 -1.51449 86 LYS 141 GLU 144 -0.42228 87 PHE 142 GLU 144 -0.88346 88 PHE 142 LEU 145 -0.41993 89 GLU 143 LEU 145 -1.63436 90 GLU 143 VAL 146 -0.44370 91 GLU 144 VAL 146 -0.77249 92 GLU 144 GLN 147 -0.36214 93 LEU 145 GLN 147 -1.11914 94 LEU 145 THR 148 -0.33643 95 VAL 146 THR 148 -0.65318 96 VAL 146 ARG 149 -0.42493 97 GLN 147 ARG 149 -1.27110 98 GLN 147 ASN 150 -0.47352 99 THR 148 ASN 150 -0.94830 100 THR 148 GLN 151 -0.31799 101 ARG 149 GLN 151 -1.37921 102 ARG 149 GLY 152 -0.49967 103 ASN 150 GLY 152 -1.07326 104 ASN 150 ASP 153 -0.36262 105 GLN 151 ASP 153 -1.18989 106 GLN 151 HIS 154 -0.60302 107 GLY 152 HIS 154 -2.11069 108 GLY 152 LEU 155 -0.79736 109 ASP 153 LEU 155 -1.20960 110 ASP 153 LEU 156 -0.51919 111 HIS 154 LEU 156 -1.00343 112 HIS 154 HIS 157 -0.47087 113 LEU 155 HIS 157 -0.87131 114 LEU 155 SER 158 -0.51445 115 LEU 156 SER 158 -1.07075 116 LEU 156 THR 159 -0.57973 117 HIS 157 THR 159 -1.04133 118 SER 158 ARG 160 -0.54090 119 SER 158 LYS 161 -0.36857 120 THR 159 LYS 161 -1.15702 121 THR 159 GLN 162 -0.30245 122 ARG 160 GLN 162 -0.58134 123 LYS 161 VAL 163 -1.26730 124 LYS 161 GLU 164 -0.33180 125 GLN 162 GLU 164 -0.71206 126 VAL 163 GLU 165 -1.05434 127 VAL 163 ALA 166 -0.47077 128 GLU 164 ALA 166 -1.59472 129 ALA 166 ASP 168 -1.04819 130 ALA 166 LYS 169 -0.45289 131 GLY 167 LYS 169 -0.70162 132 PRO 171 ASP 173 -1.21672 133 PRO 171 ASP 174 -0.62025 134 ALA 172 ASP 174 -1.31405 135 ALA 172 LYS 175 -0.44282 136 ASP 173 LYS 175 -0.82836 137 ASP 174 THR 176 -0.78540 138 LYS 175 ALA 177 -0.78302 139 LYS 175 ILE 178 -0.36469 140 THR 176 ILE 178 -0.87928 141 THR 176 GLU 179 -0.37344 142 ALA 177 GLU 179 -0.99587 143 ALA 177 SER 180 -0.57073 144 ILE 178 SER 180 -1.43188 145 ILE 178 ALA 181 -0.64496 146 GLU 179 ALA 181 -1.03882 147 GLU 179 LEU 182 -0.40810 148 SER 180 LEU 182 -0.97391 149 SER 180 THR 183 -0.38782 150 ALA 181 THR 183 -1.01546 151 ALA 181 ALA 184 -0.47335 152 LEU 182 ALA 184 -1.17153 153 LEU 182 LEU 185 -0.51128 154 THR 183 LEU 185 -1.15084 155 THR 183 GLU 186 -0.42987 156 ALA 184 GLU 186 -1.07535 157 ALA 184 THR 187 -0.49646 158 LEU 185 THR 187 -1.18810 159 LEU 185 ALA 188 -0.49224 160 GLU 186 ALA 188 -1.03133 161 GLU 186 LEU 189 -0.36845 162 THR 187 LEU 189 -1.15720 163 ALA 188 LYS 190 -0.80688 164 ASP 193 ALA 195 -1.05893 165 ASP 193 ALA 196 -0.40634 166 LYS 194 ALA 196 -1.08234 167 LYS 194 ILE 197 -0.58555 168 ALA 195 ILE 197 -1.33666 169 ALA 195 GLU 198 -0.73377 170 ALA 196 GLU 198 -1.29807 171 ALA 196 ALA 199 -0.33075 172 ILE 197 ALA 199 -0.64661 173 ILE 197 LYS 200 -0.33527 174 GLU 198 LYS 200 -0.98401 175 GLU 198 MET 201 -0.41109 176 ALA 199 MET 201 -1.07518 177 ALA 199 GLN 202 -0.59363 178 LYS 200 GLN 202 -2.21146 179 LYS 200 GLU 203 -0.63863 180 MET 201 GLU 203 -1.04154 181 MET 201 LEU 204 -0.45206 182 GLN 202 LEU 204 -1.22075 183 GLN 202 ALA 205 -0.58636 184 GLU 203 ALA 205 -1.18057 185 GLU 203 GLN 206 -0.36830 186 LEU 204 GLN 206 -0.95001 187 LEU 204 VAL 207 -0.43054 188 ALA 205 VAL 207 -0.74060 189 SER 208 LYS 210 -0.86121 190 SER 208 LEU 211 -0.32754 191 GLN 209 LEU 211 -0.73460 192 GLN 209 MET 212 -0.34888 193 LYS 210 MET 212 -1.33544 194 LYS 210 GLU 213 -0.49350 195 LEU 211 GLU 213 -1.19882 196 LEU 211 ILE 214 -0.63268 197 MET 212 ILE 214 -1.21182 198 MET 212 ALA 215 -0.53017 199 GLU 213 ALA 215 -0.90253 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 95 99 114 110 antiparallel beta 7 99 102 109 106 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 96 100 115 111 beta 100 103 110 107 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.404438030912883 1 roznica 0.406057003961135 1 roznica 0.407685613716998 1 roznica 0.409322358334576 1 roznica 0.410965641948307 1 roznica 0.412613764407831 1 roznica 0.414264912493520 1 roznica 0.415917152880108 1 roznica 0.417568427069508 1 roznica 0.419216548419376 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 ILE 14 VAL 20 37 ILE 14 MET 21 38 ILE 14 ILE 51 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ALA 42 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 PRO 79 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 GLN 46 ALA 48 101 SER 47 ASP 73 102 SER 47 GLY 74 103 ALA 48 ASN 71 104 ALA 48 LEU 72 105 ALA 48 ASP 73 106 ALA 48 THR 223 107 VAL 49 PHE 70 108 VAL 49 ASN 71 109 VAL 49 LEU 222 110 VAL 49 THR 223 111 SER 50 GLN 69 112 SER 50 PHE 70 113 ILE 51 GLY 68 114 ILE 51 GLN 69 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 LEU 72 GLY 74 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 ILE 85 ASP 103 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 ASN 105 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 SER 106 LYS 108 188 ILE 114 ALA 116 189 ILE 114 SER 117 190 LYS 115 SER 117 191 ALA 116 SER 118 192 LEU 120 GLU 122 193 LEU 120 ASP 123 194 LEU 120 GLU 124 195 ASN 121 ASP 123 196 ASN 121 GLU 124 197 ASN 121 ILE 125 198 GLU 122 GLU 124 199 GLU 122 ILE 125 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 ALA 134 ALA 136 225 ASN 135 GLU 137 226 ASN 135 ALA 138 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 ALA 136 ARG 140 230 GLU 137 ASP 139 231 GLU 137 ARG 140 232 GLU 137 LYS 141 233 ALA 138 ARG 140 234 ALA 138 LYS 141 235 ALA 138 PHE 142 236 ASP 139 LYS 141 237 ASP 139 PHE 142 238 ASP 139 GLU 143 239 ARG 140 PHE 142 240 ARG 140 GLU 143 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 LEU 145 GLN 147 250 LEU 145 THR 148 251 LEU 145 ARG 149 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLN 151 LEU 155 266 GLY 152 HIS 154 267 GLY 152 LEU 155 268 GLY 152 LEU 156 269 ASP 153 LEU 155 270 ASP 153 LEU 156 271 ASP 153 HIS 157 272 HIS 154 LEU 156 273 HIS 154 HIS 157 274 HIS 154 SER 158 275 LEU 155 HIS 157 276 LEU 155 SER 158 277 LEU 155 THR 159 278 LEU 156 SER 158 279 LEU 156 THR 159 280 HIS 157 THR 159 281 HIS 157 ARG 160 282 SER 158 ARG 160 283 SER 158 LYS 161 284 SER 158 GLN 162 285 THR 159 LYS 161 286 THR 159 GLN 162 287 ARG 160 GLN 162 288 ARG 160 VAL 163 289 LYS 161 VAL 163 290 LYS 161 GLU 164 291 GLN 162 GLU 164 292 GLN 162 GLU 165 293 VAL 163 GLU 165 294 VAL 163 ALA 166 295 GLU 164 ALA 166 296 GLU 165 GLY 167 297 ALA 166 ASP 168 298 ALA 166 LYS 169 299 GLY 167 LYS 169 300 ASP 168 LEU 170 301 LEU 170 ALA 172 302 LEU 170 ASP 173 303 LEU 170 ASP 174 304 PRO 171 ASP 173 305 PRO 171 ASP 174 306 PRO 171 LYS 175 307 ALA 172 ASP 174 308 ALA 172 LYS 175 309 ASP 173 LYS 175 310 ASP 173 THR 176 311 ASP 174 THR 176 312 ASP 174 ALA 177 313 LYS 175 ALA 177 314 LYS 175 ILE 178 315 THR 176 ILE 178 316 THR 176 GLU 179 317 ALA 177 GLU 179 318 ALA 177 SER 180 319 ALA 177 ALA 181 320 ILE 178 SER 180 321 ILE 178 ALA 181 322 ILE 178 LEU 182 323 GLU 179 ALA 181 324 GLU 179 LEU 182 325 SER 180 LEU 182 326 SER 180 THR 183 327 ALA 181 THR 183 328 ALA 181 ALA 184 329 LEU 182 ALA 184 330 LEU 182 LEU 185 331 THR 183 LEU 185 332 THR 183 GLU 186 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 ASP 193 ILE 197 349 LYS 194 ALA 196 350 LYS 194 ILE 197 351 LYS 194 GLU 198 352 ALA 195 ILE 197 353 ALA 195 GLU 198 354 ALA 195 ALA 199 355 ALA 196 GLU 198 356 ALA 196 ALA 199 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 LYS 200 LEU 204 366 MET 201 GLU 203 367 MET 201 LEU 204 368 MET 201 ALA 205 369 GLN 202 LEU 204 370 GLN 202 ALA 205 371 GLU 203 ALA 205 372 GLU 203 GLN 206 373 LEU 204 GLN 206 374 LEU 204 VAL 207 375 ALA 205 VAL 207 376 ALA 205 SER 208 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -213.235806350190 VDW energy between peptide-group centers: -370.924567744562 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.61117 2 VAL 7 ASN 28 -0.64774 3 VAL 7 THR 29 -0.66253 4 THR 8 LYS 27 -0.32134 5 PRO 9 LYS 27 -0.40875 6 LEU 10 ALA 26 -0.49241 7 LEU 10 GLN 55 -0.48234 8 SER 11 ILE 25 -0.77946 9 SER 11 GLN 55 -0.95581 10 LEU 12 THR 23 -0.47388 11 LEU 12 LEU 24 -0.38491 12 LEU 12 LEU 54 -0.54306 13 GLY 13 THR 22 -0.30949 14 GLY 13 VAL 53 -0.46197 15 ILE 14 MET 21 -0.38233 16 GLU 15 GLY 19 -0.64656 17 GLU 15 VAL 20 -0.82345 18 THR 16 GLY 18 -1.85398 19 GLY 19 ARG 60 -0.64139 20 VAL 20 LYS 59 -0.49185 21 VAL 20 ARG 60 -0.70094 22 ALA 26 ASN 28 -0.54768 23 PRO 32 ILE 91 -0.40076 24 THR 33 ASP 90 -0.49121 25 LYS 34 THR 88 -0.31730 26 LYS 34 PHE 89 -0.42849 27 HIS 35 THR 88 -0.45316 28 SER 36 VAL 87 -0.48268 29 PHE 39 ARG 219 -0.87198 30 THR 41 ARG 80 -0.32059 31 ALA 42 ARG 80 -0.34243 32 GLU 43 ASN 45 -0.55688 33 GLU 43 PRO 79 -0.89038 34 ASP 44 ALA 78 -0.30847 35 SER 47 ASP 73 -0.32147 36 SER 47 GLY 74 -0.38958 37 ALA 48 LEU 72 -0.39646 38 VAL 49 THR 223 -0.80800 39 SER 50 PHE 70 -0.65201 40 ILE 51 GLN 69 -0.74119 41 HIS 52 GLY 68 -0.68346 42 VAL 53 SER 66 -1.07631 43 LEU 54 ASN 64 -0.37547 44 LEU 54 LYS 65 -0.60035 45 ARG 60 ALA 62 -1.03602 46 ALA 61 ASP 63 -0.86756 47 ILE 85 ALA 101 -0.66875 48 ILE 85 LYS 102 -0.37352 49 PHE 89 HIS 98 -0.44778 50 ASP 90 LEU 97 -0.68859 51 ILE 91 GLY 95 -0.45491 52 ILE 91 ILE 96 -0.43743 53 ASP 92 ASP 94 -0.99302 54 ILE 96 ILE 114 -0.33135 55 LEU 97 THR 113 -0.50103 56 HIS 98 ILE 112 -0.55033 57 VAL 99 LYS 111 -0.46224 58 SER 100 GLU 109 -0.48006 59 SER 100 GLN 110 -0.42925 60 ALA 101 LYS 108 -0.38223 61 LYS 102 GLY 107 -0.67215 62 LYS 102 LYS 108 -0.32231 63 ASP 103 ASN 105 -0.76414 64 LYS 115 SER 117 -0.97500 65 LEU 120 GLU 124 -0.45718 66 ASN 121 ASP 123 -1.25639 67 ASN 121 GLU 124 -0.79066 68 GLU 122 GLU 124 -1.93389 69 GLU 122 ILE 125 -0.48235 70 ASP 123 ILE 125 -0.77591 71 ASP 123 GLN 126 -0.33753 72 GLU 124 GLN 126 -1.20984 73 GLU 124 LYS 127 -0.55838 74 ILE 125 LYS 127 -1.63858 75 ILE 125 MET 128 -0.44166 76 GLN 126 MET 128 -1.45826 77 GLN 126 VAL 129 -0.79459 78 LYS 127 VAL 129 -1.52039 79 LYS 127 ARG 130 -0.56072 80 MET 128 ARG 130 -0.81332 81 MET 128 ASP 131 -0.45407 82 VAL 129 ASP 131 -1.04975 83 ASP 131 GLU 133 -1.21262 84 ASP 131 ALA 134 -0.42152 85 ALA 132 ALA 134 -0.93002 86 ALA 132 ASN 135 -0.73243 87 GLU 133 ASN 135 -1.94645 88 ASN 135 GLU 137 -1.09586 89 ASN 135 ALA 138 -0.43763 90 ALA 136 ALA 138 -1.13955 91 ALA 136 ASP 139 -0.60865 92 GLU 137 ASP 139 -2.47493 93 GLU 137 ARG 140 -0.77379 94 ALA 138 ARG 140 -1.24062 95 ALA 138 LYS 141 -0.61465 96 ASP 139 LYS 141 -1.23898 97 ASP 139 PHE 142 -0.30851 98 ARG 140 PHE 142 -0.52986 99 ARG 140 GLU 143 -0.37963 100 LYS 141 GLU 143 -1.46745 101 LYS 141 GLU 144 -0.42674 102 PHE 142 GLU 144 -0.89492 103 PHE 142 LEU 145 -0.43120 104 GLU 143 LEU 145 -1.83359 105 GLU 143 VAL 146 -0.46110 106 GLU 144 VAL 146 -0.72993 107 GLU 144 GLN 147 -0.35795 108 LEU 145 GLN 147 -1.13762 109 LEU 145 THR 148 -0.31261 110 VAL 146 THR 148 -0.62360 111 VAL 146 ARG 149 -0.40232 112 GLN 147 ARG 149 -1.20158 113 GLN 147 ASN 150 -0.46955 114 THR 148 ASN 150 -0.97133 115 THR 148 GLN 151 -0.32338 116 ARG 149 GLN 151 -1.57398 117 ARG 149 GLY 152 -0.53924 118 ASN 150 GLY 152 -1.07952 119 ASN 150 ASP 153 -0.35309 120 GLN 151 ASP 153 -1.15767 121 GLN 151 HIS 154 -0.58282 122 GLY 152 HIS 154 -2.12796 123 GLY 152 LEU 155 -0.79157 124 ASP 153 LEU 155 -1.21344 125 ASP 153 LEU 156 -0.52360 126 HIS 154 LEU 156 -1.00593 127 HIS 154 HIS 157 -0.47232 128 LEU 155 HIS 157 -0.87538 129 LEU 155 SER 158 -0.51764 130 LEU 156 SER 158 -1.08740 131 LEU 156 THR 159 -0.59618 132 HIS 157 THR 159 -1.02970 133 SER 158 ARG 160 -0.50076 134 SER 158 LYS 161 -0.34377 135 THR 159 LYS 161 -1.12047 136 THR 159 GLN 162 -0.30485 137 ARG 160 GLN 162 -0.57345 138 LYS 161 VAL 163 -1.38342 139 LYS 161 GLU 164 -0.32412 140 GLN 162 GLU 164 -0.61469 141 VAL 163 GLU 165 -0.99368 142 VAL 163 ALA 166 -0.46493 143 GLU 164 ALA 166 -1.73453 144 ALA 166 ASP 168 -1.05946 145 ALA 166 LYS 169 -0.46618 146 GLY 167 LYS 169 -0.71508 147 PRO 171 ASP 173 -1.23017 148 PRO 171 ASP 174 -0.62409 149 ALA 172 ASP 174 -1.32180 150 ALA 172 LYS 175 -0.44192 151 ASP 173 LYS 175 -0.82635 152 ASP 174 THR 176 -0.79083 153 LYS 175 ALA 177 -0.78046 154 LYS 175 ILE 178 -0.36475 155 THR 176 ILE 178 -0.89340 156 THR 176 GLU 179 -0.37524 157 ALA 177 GLU 179 -0.99076 158 ALA 177 SER 180 -0.57775 159 ILE 178 SER 180 -1.47640 160 ILE 178 ALA 181 -0.64678 161 GLU 179 ALA 181 -1.02119 162 GLU 179 LEU 182 -0.40423 163 SER 180 LEU 182 -0.97577 164 SER 180 THR 183 -0.38703 165 ALA 181 THR 183 -1.03106 166 ALA 181 ALA 184 -0.47116 167 LEU 182 ALA 184 -1.16565 168 LEU 182 LEU 185 -0.51017 169 THR 183 LEU 185 -1.15966 170 THR 183 GLU 186 -0.43544 171 ALA 184 GLU 186 -1.10428 172 ALA 184 THR 187 -0.50365 173 LEU 185 THR 187 -1.19350 174 LEU 185 ALA 188 -0.49128 175 GLU 186 ALA 188 -1.02236 176 GLU 186 LEU 189 -0.36684 177 THR 187 LEU 189 -1.16300 178 ALA 188 LYS 190 -0.81443 179 ASP 193 ALA 195 -1.06120 180 ASP 193 ALA 196 -0.40390 181 LYS 194 ALA 196 -1.05938 182 LYS 194 ILE 197 -0.58650 183 ALA 195 ILE 197 -1.36878 184 ALA 195 GLU 198 -0.76215 185 ALA 196 GLU 198 -1.32057 186 ALA 196 ALA 199 -0.33250 187 ILE 197 ALA 199 -0.64579 188 ILE 197 LYS 200 -0.32319 189 GLU 198 LYS 200 -0.92597 190 GLU 198 MET 201 -0.39539 191 ALA 199 MET 201 -1.08634 192 ALA 199 GLN 202 -0.59433 193 LYS 200 GLN 202 -2.32085 194 LYS 200 GLU 203 -0.66351 195 MET 201 GLU 203 -1.06891 196 MET 201 LEU 204 -0.45653 197 GLN 202 LEU 204 -1.21878 198 GLN 202 ALA 205 -0.58286 199 GLU 203 ALA 205 -1.16977 200 GLU 203 GLN 206 -0.37003 201 LEU 204 GLN 206 -0.96703 202 LEU 204 VAL 207 -0.43171 203 ALA 205 VAL 207 -0.73854 204 SER 208 LYS 210 -0.86489 205 SER 208 LEU 211 -0.32403 206 GLN 209 LEU 211 -0.72812 207 GLN 209 MET 212 -0.34464 208 LYS 210 MET 212 -1.33094 209 LYS 210 GLU 213 -0.49545 210 LEU 211 GLU 213 -1.20898 211 LEU 211 ILE 214 -0.64387 212 MET 212 ILE 214 -1.23067 213 MET 212 ALA 215 -0.53139 214 GLU 213 ALA 215 -0.88535 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.61117 2 VAL 7 THR 29 -0.66253 3 PRO 9 LYS 27 -0.40875 4 LEU 10 ALA 26 -0.49241 5 SER 11 ILE 25 -0.77946 6 SER 11 GLN 55 -0.95581 7 LEU 12 THR 23 -0.47388 8 LEU 12 LEU 54 -0.54306 9 GLY 13 THR 22 -0.30949 10 GLY 13 VAL 53 -0.46197 11 ILE 14 MET 21 -0.38233 12 GLU 15 VAL 20 -0.82345 13 THR 16 GLY 18 -1.85398 14 VAL 20 ARG 60 -0.70094 15 ALA 26 ASN 28 -0.54768 16 PRO 32 ILE 91 -0.40076 17 THR 33 ASP 90 -0.49121 18 LYS 34 PHE 89 -0.42849 19 HIS 35 THR 88 -0.45316 20 SER 36 VAL 87 -0.48268 21 PHE 39 ARG 219 -0.87198 22 ALA 42 ARG 80 -0.34243 23 GLU 43 ASN 45 -0.55688 24 GLU 43 PRO 79 -0.89038 25 ASP 44 ALA 78 -0.30847 26 SER 47 GLY 74 -0.38958 27 ALA 48 LEU 72 -0.39646 28 VAL 49 THR 223 -0.80800 29 SER 50 PHE 70 -0.65201 30 ILE 51 GLN 69 -0.74119 31 HIS 52 GLY 68 -0.68346 32 VAL 53 SER 66 -1.07631 33 LEU 54 LYS 65 -0.60035 34 ARG 60 ALA 62 -1.03602 35 ALA 61 ASP 63 -0.86756 36 ILE 85 ALA 101 -0.66875 37 PHE 89 HIS 98 -0.44778 38 ASP 90 LEU 97 -0.68859 39 ILE 91 GLY 95 -0.45491 40 ASP 92 ASP 94 -0.99302 41 ILE 96 ILE 114 -0.33135 42 LEU 97 THR 113 -0.50103 43 HIS 98 ILE 112 -0.55033 44 VAL 99 LYS 111 -0.46224 45 SER 100 GLU 109 -0.48006 46 ALA 101 LYS 108 -0.38223 47 LYS 102 GLY 107 -0.67215 48 ASP 103 ASN 105 -0.76414 49 LYS 115 SER 117 -0.97500 50 LEU 120 GLU 124 -0.45718 51 ASN 121 ASP 123 -1.25639 52 ASN 121 GLU 124 -0.79066 53 GLU 122 GLU 124 -1.93389 54 GLU 122 ILE 125 -0.48235 55 ASP 123 ILE 125 -0.77591 56 ASP 123 GLN 126 -0.33753 57 GLU 124 GLN 126 -1.20984 58 GLU 124 LYS 127 -0.55838 59 ILE 125 LYS 127 -1.63858 60 ILE 125 MET 128 -0.44166 61 GLN 126 MET 128 -1.45826 62 GLN 126 VAL 129 -0.79459 63 LYS 127 VAL 129 -1.52039 64 LYS 127 ARG 130 -0.56072 65 MET 128 ARG 130 -0.81332 66 MET 128 ASP 131 -0.45407 67 VAL 129 ASP 131 -1.04975 68 ASP 131 GLU 133 -1.21262 69 ASP 131 ALA 134 -0.42152 70 ALA 132 ALA 134 -0.93002 71 ALA 132 ASN 135 -0.73243 72 GLU 133 ASN 135 -1.94645 73 ASN 135 GLU 137 -1.09586 74 ASN 135 ALA 138 -0.43763 75 ALA 136 ALA 138 -1.13955 76 ALA 136 ASP 139 -0.60865 77 GLU 137 ASP 139 -2.47493 78 GLU 137 ARG 140 -0.77379 79 ALA 138 ARG 140 -1.24062 80 ALA 138 LYS 141 -0.61465 81 ASP 139 LYS 141 -1.23898 82 ASP 139 PHE 142 -0.30851 83 ARG 140 PHE 142 -0.52986 84 ARG 140 GLU 143 -0.37963 85 LYS 141 GLU 143 -1.46745 86 LYS 141 GLU 144 -0.42674 87 PHE 142 GLU 144 -0.89492 88 PHE 142 LEU 145 -0.43120 89 GLU 143 LEU 145 -1.83359 90 GLU 143 VAL 146 -0.46110 91 GLU 144 VAL 146 -0.72993 92 GLU 144 GLN 147 -0.35795 93 LEU 145 GLN 147 -1.13762 94 LEU 145 THR 148 -0.31261 95 VAL 146 THR 148 -0.62360 96 VAL 146 ARG 149 -0.40232 97 GLN 147 ARG 149 -1.20158 98 GLN 147 ASN 150 -0.46955 99 THR 148 ASN 150 -0.97133 100 THR 148 GLN 151 -0.32338 101 ARG 149 GLN 151 -1.57398 102 ARG 149 GLY 152 -0.53924 103 ASN 150 GLY 152 -1.07952 104 ASN 150 ASP 153 -0.35309 105 GLN 151 ASP 153 -1.15767 106 GLN 151 HIS 154 -0.58282 107 GLY 152 HIS 154 -2.12796 108 GLY 152 LEU 155 -0.79157 109 ASP 153 LEU 155 -1.21344 110 ASP 153 LEU 156 -0.52360 111 HIS 154 LEU 156 -1.00593 112 HIS 154 HIS 157 -0.47232 113 LEU 155 HIS 157 -0.87538 114 LEU 155 SER 158 -0.51764 115 LEU 156 SER 158 -1.08740 116 LEU 156 THR 159 -0.59618 117 HIS 157 THR 159 -1.02970 118 SER 158 ARG 160 -0.50076 119 SER 158 LYS 161 -0.34377 120 THR 159 LYS 161 -1.12047 121 THR 159 GLN 162 -0.30485 122 ARG 160 GLN 162 -0.57345 123 LYS 161 VAL 163 -1.38342 124 LYS 161 GLU 164 -0.32412 125 GLN 162 GLU 164 -0.61469 126 VAL 163 GLU 165 -0.99368 127 VAL 163 ALA 166 -0.46493 128 GLU 164 ALA 166 -1.73453 129 ALA 166 ASP 168 -1.05946 130 ALA 166 LYS 169 -0.46618 131 GLY 167 LYS 169 -0.71508 132 PRO 171 ASP 173 -1.23017 133 PRO 171 ASP 174 -0.62409 134 ALA 172 ASP 174 -1.32180 135 ALA 172 LYS 175 -0.44192 136 ASP 173 LYS 175 -0.82635 137 ASP 174 THR 176 -0.79083 138 LYS 175 ALA 177 -0.78046 139 LYS 175 ILE 178 -0.36475 140 THR 176 ILE 178 -0.89340 141 THR 176 GLU 179 -0.37524 142 ALA 177 GLU 179 -0.99076 143 ALA 177 SER 180 -0.57775 144 ILE 178 SER 180 -1.47640 145 ILE 178 ALA 181 -0.64678 146 GLU 179 ALA 181 -1.02119 147 GLU 179 LEU 182 -0.40423 148 SER 180 LEU 182 -0.97577 149 SER 180 THR 183 -0.38703 150 ALA 181 THR 183 -1.03106 151 ALA 181 ALA 184 -0.47116 152 LEU 182 ALA 184 -1.16565 153 LEU 182 LEU 185 -0.51017 154 THR 183 LEU 185 -1.15966 155 THR 183 GLU 186 -0.43544 156 ALA 184 GLU 186 -1.10428 157 ALA 184 THR 187 -0.50365 158 LEU 185 THR 187 -1.19350 159 LEU 185 ALA 188 -0.49128 160 GLU 186 ALA 188 -1.02236 161 GLU 186 LEU 189 -0.36684 162 THR 187 LEU 189 -1.16300 163 ALA 188 LYS 190 -0.81443 164 ASP 193 ALA 195 -1.06120 165 ASP 193 ALA 196 -0.40390 166 LYS 194 ALA 196 -1.05938 167 LYS 194 ILE 197 -0.58650 168 ALA 195 ILE 197 -1.36878 169 ALA 195 GLU 198 -0.76215 170 ALA 196 GLU 198 -1.32057 171 ALA 196 ALA 199 -0.33250 172 ILE 197 ALA 199 -0.64579 173 ILE 197 LYS 200 -0.32319 174 GLU 198 LYS 200 -0.92597 175 GLU 198 MET 201 -0.39539 176 ALA 199 MET 201 -1.08634 177 ALA 199 GLN 202 -0.59433 178 LYS 200 GLN 202 -2.32085 179 LYS 200 GLU 203 -0.66351 180 MET 201 GLU 203 -1.06891 181 MET 201 LEU 204 -0.45653 182 GLN 202 LEU 204 -1.21878 183 GLN 202 ALA 205 -0.58286 184 GLU 203 ALA 205 -1.16977 185 GLU 203 GLN 206 -0.37003 186 LEU 204 GLN 206 -0.96703 187 LEU 204 VAL 207 -0.43171 188 ALA 205 VAL 207 -0.73854 189 SER 208 LYS 210 -0.86489 190 SER 208 LEU 211 -0.32403 191 GLN 209 LEU 211 -0.72812 192 GLN 209 MET 212 -0.34464 193 LYS 210 MET 212 -1.33094 194 LYS 210 GLU 213 -0.49545 195 LEU 211 GLU 213 -1.20898 196 LEU 211 ILE 214 -0.64387 197 MET 212 ILE 214 -1.23067 198 MET 212 ALA 215 -0.53139 199 GLU 213 ALA 215 -0.88535 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 95 99 114 110 antiparallel beta 8 99 102 109 106 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 96 100 115 111 beta 100 103 110 107 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.420859217561706 1 roznica 0.422493975286905 1 roznica 0.424118254275277 1 roznica 0.425729368355810 1 roznica 0.427324519989111 1 roznica 0.428900809663756 1 roznica 0.430455247106460 1 roznica 0.431984764154990 1 roznica 0.433486229152547 1 roznica 0.434956462668620 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 ILE 14 VAL 20 37 ILE 14 MET 21 38 ILE 14 ILE 51 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 ARG 58 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 PRO 79 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 LEU 72 GLY 74 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 ASP 90 150 THR 88 HIS 98 151 THR 88 VAL 99 152 PHE 89 LEU 97 153 PHE 89 HIS 98 154 ASP 90 ILE 96 155 ASP 90 LEU 97 156 ILE 91 ALA 93 157 ILE 91 ASP 94 158 ILE 91 GLY 95 159 ILE 91 ILE 96 160 ILE 91 LEU 97 161 ASP 92 ASP 94 162 ASP 92 GLY 95 163 ALA 93 GLY 95 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 ASN 105 181 LYS 102 SER 106 182 LYS 102 GLY 107 183 LYS 102 LYS 108 184 ASP 103 ASN 105 185 ASP 103 SER 106 186 LYS 104 SER 106 187 ASN 105 GLY 107 188 SER 106 LYS 108 189 ILE 114 ALA 116 190 ILE 114 SER 117 191 LYS 115 SER 117 192 ALA 116 SER 118 193 LEU 120 GLU 122 194 LEU 120 ASP 123 195 LEU 120 GLU 124 196 ASN 121 ASP 123 197 ASN 121 GLU 124 198 ASN 121 ILE 125 199 GLU 122 GLU 124 200 GLU 122 ILE 125 201 ASP 123 ILE 125 202 ASP 123 GLN 126 203 GLU 124 GLN 126 204 GLU 124 LYS 127 205 ILE 125 LYS 127 206 ILE 125 MET 128 207 GLN 126 MET 128 208 GLN 126 VAL 129 209 GLN 126 ARG 130 210 LYS 127 VAL 129 211 LYS 127 ARG 130 212 LYS 127 ASP 131 213 MET 128 ARG 130 214 MET 128 ASP 131 215 VAL 129 ASP 131 216 VAL 129 ALA 132 217 ARG 130 ALA 132 218 ARG 130 GLU 133 219 ASP 131 GLU 133 220 ASP 131 ALA 134 221 ASP 131 ASN 135 222 ALA 132 ALA 134 223 ALA 132 ASN 135 224 GLU 133 ASN 135 225 ALA 134 ALA 136 226 ASN 135 GLU 137 227 ASN 135 ALA 138 228 ALA 136 ALA 138 229 ALA 136 ASP 139 230 ALA 136 ARG 140 231 GLU 137 ASP 139 232 GLU 137 ARG 140 233 GLU 137 LYS 141 234 ALA 138 ARG 140 235 ALA 138 LYS 141 236 ASP 139 LYS 141 237 ASP 139 PHE 142 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 LYS 141 GLU 143 241 LYS 141 GLU 144 242 PHE 142 GLU 144 243 PHE 142 LEU 145 244 GLU 143 LEU 145 245 GLU 143 VAL 146 246 GLU 143 GLN 147 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 LEU 145 GLN 147 250 LEU 145 THR 148 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 ASP 193 ILE 197 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 LYS 200 LEU 204 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -214.325515860770 VDW energy between peptide-group centers: -360.179083447177 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.60216 2 VAL 7 ASN 28 -0.64215 3 VAL 7 THR 29 -0.66674 4 THR 8 LYS 27 -0.31254 5 PRO 9 LYS 27 -0.40598 6 LEU 10 ALA 26 -0.49374 7 LEU 10 GLN 55 -0.48786 8 SER 11 ILE 25 -0.76644 9 SER 11 GLN 55 -0.96170 10 LEU 12 THR 23 -0.46425 11 LEU 12 LEU 24 -0.37946 12 LEU 12 LEU 54 -0.55039 13 GLY 13 THR 22 -0.31504 14 GLY 13 VAL 53 -0.47698 15 ILE 14 MET 21 -0.38682 16 GLU 15 GLY 19 -0.62107 17 GLU 15 VAL 20 -0.81248 18 THR 16 GLY 18 -1.81685 19 THR 16 LEU 221 -0.30112 20 GLY 19 ARG 60 -0.63667 21 VAL 20 LYS 59 -0.49388 22 VAL 20 ARG 60 -0.68886 23 ALA 26 ASN 28 -0.55082 24 PRO 32 ILE 91 -0.39059 25 THR 33 ASP 90 -0.48926 26 LYS 34 THR 88 -0.31591 27 LYS 34 PHE 89 -0.42288 28 HIS 35 THR 88 -0.44585 29 SER 36 VAL 87 -0.48727 30 PHE 39 ARG 219 -0.87044 31 THR 41 ARG 80 -0.31609 32 ALA 42 ARG 80 -0.37035 33 GLU 43 ASN 45 -0.54939 34 GLU 43 PRO 79 -0.99248 35 ASP 44 ALA 78 -0.30982 36 SER 47 ASP 73 -0.32313 37 SER 47 GLY 74 -0.39846 38 ALA 48 LEU 72 -0.41092 39 VAL 49 THR 223 -0.82435 40 SER 50 PHE 70 -0.63999 41 ILE 51 GLN 69 -0.74394 42 HIS 52 GLY 68 -0.66692 43 VAL 53 SER 66 -1.05009 44 LEU 54 ASN 64 -0.37020 45 LEU 54 LYS 65 -0.59880 46 ARG 60 ALA 62 -1.04345 47 ALA 61 ASP 63 -0.86202 48 ILE 85 ALA 101 -0.65694 49 ILE 85 LYS 102 -0.36950 50 PHE 89 HIS 98 -0.44100 51 ASP 90 LEU 97 -0.68438 52 ILE 91 GLY 95 -0.45821 53 ILE 91 ILE 96 -0.43786 54 ASP 92 ASP 94 -1.00608 55 ILE 96 ILE 114 -0.32658 56 LEU 97 THR 113 -0.50259 57 HIS 98 ILE 112 -0.54740 58 VAL 99 LYS 111 -0.47051 59 SER 100 GLU 109 -0.48097 60 SER 100 GLN 110 -0.43727 61 ALA 101 LYS 108 -0.37135 62 LYS 102 GLY 107 -0.65150 63 LYS 102 LYS 108 -0.31969 64 ASP 103 ASN 105 -0.77511 65 LYS 115 SER 117 -0.98513 66 LEU 120 GLU 124 -0.47198 67 ASN 121 ASP 123 -1.26704 68 ASN 121 GLU 124 -0.86266 69 GLU 122 GLU 124 -2.15068 70 GLU 122 ILE 125 -0.49091 71 ASP 123 ILE 125 -0.73408 72 ASP 123 GLN 126 -0.31812 73 GLU 124 GLN 126 -1.11212 74 GLU 124 LYS 127 -0.56419 75 ILE 125 LYS 127 -1.74661 76 ILE 125 MET 128 -0.44143 77 GLN 126 MET 128 -1.53341 78 GLN 126 VAL 129 -0.82530 79 LYS 127 VAL 129 -1.40022 80 LYS 127 ARG 130 -0.54001 81 MET 128 ARG 130 -0.80288 82 MET 128 ASP 131 -0.45455 83 VAL 129 ASP 131 -1.05449 84 ASP 131 GLU 133 -1.12708 85 ASP 131 ALA 134 -0.40523 86 ALA 132 ALA 134 -0.89834 87 ALA 132 ASN 135 -0.79489 88 GLU 133 ASN 135 -2.27854 89 ASN 135 GLU 137 -1.01173 90 ASN 135 ALA 138 -0.42021 91 ALA 136 ALA 138 -1.12972 92 ALA 136 ASP 139 -0.61228 93 GLU 137 ASP 139 -2.71139 94 GLU 137 ARG 140 -0.81311 95 ALA 138 ARG 140 -1.23386 96 ALA 138 LYS 141 -0.62616 97 ASP 139 LYS 141 -1.23214 98 ARG 140 PHE 142 -0.50806 99 ARG 140 GLU 143 -0.36409 100 LYS 141 GLU 143 -1.40176 101 LYS 141 GLU 144 -0.42946 102 PHE 142 GLU 144 -0.90417 103 PHE 142 LEU 145 -0.43822 104 GLU 143 LEU 145 -2.02534 105 GLU 143 VAL 146 -0.47599 106 GLU 144 VAL 146 -0.69190 107 GLU 144 GLN 147 -0.35460 108 LEU 145 GLN 147 -1.14677 109 VAL 146 THR 148 -0.59622 110 VAL 146 ARG 149 -0.37986 111 GLN 147 ARG 149 -1.11589 112 GLN 147 ASN 150 -0.46272 113 THR 148 ASN 150 -0.98155 114 THR 148 GLN 151 -0.32527 115 ARG 149 GLN 151 -1.78652 116 ARG 149 GLY 152 -0.57937 117 ASN 150 GLY 152 -1.07712 118 ASN 150 ASP 153 -0.34330 119 GLN 151 ASP 153 -1.13390 120 GLN 151 HIS 154 -0.56372 121 GLY 152 HIS 154 -2.14943 122 GLY 152 LEU 155 -0.78609 123 ASP 153 LEU 155 -1.21899 124 ASP 153 LEU 156 -0.52797 125 HIS 154 LEU 156 -1.00765 126 HIS 154 HIS 157 -0.47490 127 LEU 155 HIS 157 -0.88307 128 LEU 155 SER 158 -0.51998 129 LEU 156 SER 158 -1.09406 130 LEU 156 THR 159 -0.60738 131 HIS 157 THR 159 -1.01205 132 SER 158 LYS 161 -0.32284 133 THR 159 LYS 161 -1.08171 134 THR 159 GLN 162 -0.30619 135 ARG 160 GLN 162 -0.56047 136 LYS 161 VAL 163 -1.50608 137 LYS 161 GLU 164 -0.31762 138 GLN 162 GLU 164 -0.53239 139 VAL 163 GLU 165 -0.93386 140 VAL 163 ALA 166 -0.45638 141 GLU 164 ALA 166 -1.84142 142 ALA 166 ASP 168 -1.07402 143 ALA 166 LYS 169 -0.48139 144 GLY 167 LYS 169 -0.73046 145 PRO 171 ASP 173 -1.24579 146 PRO 171 ASP 174 -0.62748 147 ALA 172 ASP 174 -1.32776 148 ALA 172 LYS 175 -0.44283 149 ASP 173 LYS 175 -0.83036 150 ASP 174 THR 176 -0.79389 151 LYS 175 ALA 177 -0.77783 152 LYS 175 ILE 178 -0.36447 153 THR 176 ILE 178 -0.91302 154 THR 176 GLU 179 -0.37759 155 ALA 177 GLU 179 -0.98474 156 ALA 177 SER 180 -0.58604 157 ILE 178 SER 180 -1.52940 158 ILE 178 ALA 181 -0.64783 159 GLU 179 ALA 181 -1.00363 160 GLU 179 LEU 182 -0.40106 161 SER 180 LEU 182 -0.97734 162 SER 180 THR 183 -0.38645 163 ALA 181 THR 183 -1.05041 164 ALA 181 ALA 184 -0.46942 165 LEU 182 ALA 184 -1.15912 166 LEU 182 LEU 185 -0.50859 167 THR 183 LEU 185 -1.16721 168 THR 183 GLU 186 -0.44048 169 ALA 184 GLU 186 -1.13643 170 ALA 184 THR 187 -0.51191 171 LEU 185 THR 187 -1.20085 172 LEU 185 ALA 188 -0.49159 173 GLU 186 ALA 188 -1.01779 174 GLU 186 LEU 189 -0.36500 175 THR 187 LEU 189 -1.16421 176 ALA 188 LYS 190 -0.81979 177 ASP 193 ALA 195 -1.06301 178 ASP 193 ALA 196 -0.40196 179 LYS 194 ALA 196 -1.04322 180 LYS 194 ILE 197 -0.58684 181 ALA 195 ILE 197 -1.40935 182 ALA 195 GLU 198 -0.79134 183 ALA 196 GLU 198 -1.34212 184 ALA 196 ALA 199 -0.33603 185 ILE 197 ALA 199 -0.65201 186 ILE 197 LYS 200 -0.31365 187 GLU 198 LYS 200 -0.87711 188 GLU 198 MET 201 -0.38161 189 ALA 199 MET 201 -1.09604 190 ALA 199 GLN 202 -0.59054 191 LYS 200 GLN 202 -2.43346 192 LYS 200 GLU 203 -0.68628 193 MET 201 GLU 203 -1.09804 194 MET 201 LEU 204 -0.46157 195 GLN 202 LEU 204 -1.22445 196 GLN 202 ALA 205 -0.57952 197 GLU 203 ALA 205 -1.15853 198 GLU 203 GLN 206 -0.37259 199 LEU 204 GLN 206 -0.98635 200 LEU 204 VAL 207 -0.43212 201 ALA 205 VAL 207 -0.73921 202 SER 208 LYS 210 -0.87125 203 SER 208 LEU 211 -0.32235 204 GLN 209 LEU 211 -0.72640 205 GLN 209 MET 212 -0.34101 206 LYS 210 MET 212 -1.31956 207 LYS 210 GLU 213 -0.49622 208 LEU 211 GLU 213 -1.21903 209 LEU 211 ILE 214 -0.65364 210 MET 212 ILE 214 -1.24647 211 MET 212 ALA 215 -0.53321 212 GLU 213 ALA 215 -0.87285 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.60216 2 VAL 7 THR 29 -0.66674 3 PRO 9 LYS 27 -0.40598 4 LEU 10 ALA 26 -0.49374 5 SER 11 ILE 25 -0.76644 6 SER 11 GLN 55 -0.96170 7 LEU 12 THR 23 -0.46425 8 LEU 12 LEU 54 -0.55039 9 GLY 13 THR 22 -0.31504 10 GLY 13 VAL 53 -0.47698 11 ILE 14 MET 21 -0.38682 12 GLU 15 VAL 20 -0.81248 13 THR 16 GLY 18 -1.81685 14 THR 16 LEU 221 -0.30112 15 VAL 20 ARG 60 -0.68886 16 ALA 26 ASN 28 -0.55082 17 PRO 32 ILE 91 -0.39059 18 THR 33 ASP 90 -0.48926 19 LYS 34 PHE 89 -0.42288 20 HIS 35 THR 88 -0.44585 21 SER 36 VAL 87 -0.48727 22 PHE 39 ARG 219 -0.87044 23 ALA 42 ARG 80 -0.37035 24 GLU 43 ASN 45 -0.54939 25 GLU 43 PRO 79 -0.99248 26 ASP 44 ALA 78 -0.30982 27 SER 47 GLY 74 -0.39846 28 ALA 48 LEU 72 -0.41092 29 VAL 49 THR 223 -0.82435 30 SER 50 PHE 70 -0.63999 31 ILE 51 GLN 69 -0.74394 32 HIS 52 GLY 68 -0.66692 33 VAL 53 SER 66 -1.05009 34 LEU 54 LYS 65 -0.59880 35 ARG 60 ALA 62 -1.04345 36 ALA 61 ASP 63 -0.86202 37 ILE 85 ALA 101 -0.65694 38 PHE 89 HIS 98 -0.44100 39 ASP 90 LEU 97 -0.68438 40 ILE 91 GLY 95 -0.45821 41 ASP 92 ASP 94 -1.00608 42 ILE 96 ILE 114 -0.32658 43 LEU 97 THR 113 -0.50259 44 HIS 98 ILE 112 -0.54740 45 VAL 99 LYS 111 -0.47051 46 SER 100 GLU 109 -0.48097 47 ALA 101 LYS 108 -0.37135 48 LYS 102 GLY 107 -0.65150 49 ASP 103 ASN 105 -0.77511 50 LYS 115 SER 117 -0.98513 51 LEU 120 GLU 124 -0.47198 52 ASN 121 ASP 123 -1.26704 53 ASN 121 GLU 124 -0.86266 54 GLU 122 GLU 124 -2.15068 55 GLU 122 ILE 125 -0.49091 56 ASP 123 ILE 125 -0.73408 57 ASP 123 GLN 126 -0.31812 58 GLU 124 GLN 126 -1.11212 59 GLU 124 LYS 127 -0.56419 60 ILE 125 LYS 127 -1.74661 61 ILE 125 MET 128 -0.44143 62 GLN 126 MET 128 -1.53341 63 GLN 126 VAL 129 -0.82530 64 LYS 127 VAL 129 -1.40022 65 LYS 127 ARG 130 -0.54001 66 MET 128 ARG 130 -0.80288 67 MET 128 ASP 131 -0.45455 68 VAL 129 ASP 131 -1.05449 69 ASP 131 GLU 133 -1.12708 70 ASP 131 ALA 134 -0.40523 71 ALA 132 ALA 134 -0.89834 72 ALA 132 ASN 135 -0.79489 73 GLU 133 ASN 135 -2.27854 74 ASN 135 GLU 137 -1.01173 75 ASN 135 ALA 138 -0.42021 76 ALA 136 ALA 138 -1.12972 77 ALA 136 ASP 139 -0.61228 78 GLU 137 ASP 139 -2.71139 79 GLU 137 ARG 140 -0.81311 80 ALA 138 ARG 140 -1.23386 81 ALA 138 LYS 141 -0.62616 82 ASP 139 LYS 141 -1.23214 83 ARG 140 PHE 142 -0.50806 84 ARG 140 GLU 143 -0.36409 85 LYS 141 GLU 143 -1.40176 86 LYS 141 GLU 144 -0.42946 87 PHE 142 GLU 144 -0.90417 88 PHE 142 LEU 145 -0.43822 89 GLU 143 LEU 145 -2.02534 90 GLU 143 VAL 146 -0.47599 91 GLU 144 VAL 146 -0.69190 92 GLU 144 GLN 147 -0.35460 93 LEU 145 GLN 147 -1.14677 94 VAL 146 THR 148 -0.59622 95 VAL 146 ARG 149 -0.37986 96 GLN 147 ARG 149 -1.11589 97 GLN 147 ASN 150 -0.46272 98 THR 148 ASN 150 -0.98155 99 THR 148 GLN 151 -0.32527 100 ARG 149 GLN 151 -1.78652 101 ARG 149 GLY 152 -0.57937 102 ASN 150 GLY 152 -1.07712 103 ASN 150 ASP 153 -0.34330 104 GLN 151 ASP 153 -1.13390 105 GLN 151 HIS 154 -0.56372 106 GLY 152 HIS 154 -2.14943 107 GLY 152 LEU 155 -0.78609 108 ASP 153 LEU 155 -1.21899 109 ASP 153 LEU 156 -0.52797 110 HIS 154 LEU 156 -1.00765 111 HIS 154 HIS 157 -0.47490 112 LEU 155 HIS 157 -0.88307 113 LEU 155 SER 158 -0.51998 114 LEU 156 SER 158 -1.09406 115 LEU 156 THR 159 -0.60738 116 HIS 157 THR 159 -1.01205 117 SER 158 LYS 161 -0.32284 118 THR 159 LYS 161 -1.08171 119 THR 159 GLN 162 -0.30619 120 ARG 160 GLN 162 -0.56047 121 LYS 161 VAL 163 -1.50608 122 LYS 161 GLU 164 -0.31762 123 GLN 162 GLU 164 -0.53239 124 VAL 163 GLU 165 -0.93386 125 VAL 163 ALA 166 -0.45638 126 GLU 164 ALA 166 -1.84142 127 ALA 166 ASP 168 -1.07402 128 ALA 166 LYS 169 -0.48139 129 GLY 167 LYS 169 -0.73046 130 PRO 171 ASP 173 -1.24579 131 PRO 171 ASP 174 -0.62748 132 ALA 172 ASP 174 -1.32776 133 ALA 172 LYS 175 -0.44283 134 ASP 173 LYS 175 -0.83036 135 ASP 174 THR 176 -0.79389 136 LYS 175 ALA 177 -0.77783 137 LYS 175 ILE 178 -0.36447 138 THR 176 ILE 178 -0.91302 139 THR 176 GLU 179 -0.37759 140 ALA 177 GLU 179 -0.98474 141 ALA 177 SER 180 -0.58604 142 ILE 178 SER 180 -1.52940 143 ILE 178 ALA 181 -0.64783 144 GLU 179 ALA 181 -1.00363 145 GLU 179 LEU 182 -0.40106 146 SER 180 LEU 182 -0.97734 147 SER 180 THR 183 -0.38645 148 ALA 181 THR 183 -1.05041 149 ALA 181 ALA 184 -0.46942 150 LEU 182 ALA 184 -1.15912 151 LEU 182 LEU 185 -0.50859 152 THR 183 LEU 185 -1.16721 153 THR 183 GLU 186 -0.44048 154 ALA 184 GLU 186 -1.13643 155 ALA 184 THR 187 -0.51191 156 LEU 185 THR 187 -1.20085 157 LEU 185 ALA 188 -0.49159 158 GLU 186 ALA 188 -1.01779 159 GLU 186 LEU 189 -0.36500 160 THR 187 LEU 189 -1.16421 161 ALA 188 LYS 190 -0.81979 162 ASP 193 ALA 195 -1.06301 163 ASP 193 ALA 196 -0.40196 164 LYS 194 ALA 196 -1.04322 165 LYS 194 ILE 197 -0.58684 166 ALA 195 ILE 197 -1.40935 167 ALA 195 GLU 198 -0.79134 168 ALA 196 GLU 198 -1.34212 169 ALA 196 ALA 199 -0.33603 170 ILE 197 ALA 199 -0.65201 171 ILE 197 LYS 200 -0.31365 172 GLU 198 LYS 200 -0.87711 173 GLU 198 MET 201 -0.38161 174 ALA 199 MET 201 -1.09604 175 ALA 199 GLN 202 -0.59054 176 LYS 200 GLN 202 -2.43346 177 LYS 200 GLU 203 -0.68628 178 MET 201 GLU 203 -1.09804 179 MET 201 LEU 204 -0.46157 180 GLN 202 LEU 204 -1.22445 181 GLN 202 ALA 205 -0.57952 182 GLU 203 ALA 205 -1.15853 183 GLU 203 GLN 206 -0.37259 184 LEU 204 GLN 206 -0.98635 185 LEU 204 VAL 207 -0.43212 186 ALA 205 VAL 207 -0.73921 187 SER 208 LYS 210 -0.87125 188 SER 208 LEU 211 -0.32235 189 GLN 209 LEU 211 -0.72640 190 GLN 209 MET 212 -0.34101 191 LYS 210 MET 212 -1.31956 192 LYS 210 GLU 213 -0.49622 193 LEU 211 GLU 213 -1.21903 194 LEU 211 ILE 214 -0.65364 195 MET 212 ILE 214 -1.24647 196 MET 212 ALA 215 -0.53321 197 GLU 213 ALA 215 -0.87285 Helix 1 121 132 Helix 2 135 142 Helix 3 145 160 Helix 4 174 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 95 99 114 110 antiparallel beta 8 99 102 109 106 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 96 100 115 111 beta 100 103 110 107 helix 122 133 helix 136 143 helix 146 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.436392255780435 1 roznica 0.437790383564057 1 roznica 0.439147627867759 1 roznica 0.440460794797735 1 roznica 0.441726733888081 1 roznica 0.442942357232164 1 roznica 0.444104658374652 1 roznica 0.445210730711952 1 roznica 0.446257785194141 1 roznica 0.447243167114271 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 ILE 14 VAL 20 37 ILE 14 MET 21 38 ILE 14 ILE 51 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 ARG 58 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 PRO 79 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 LEU 72 GLY 74 138 ILE 75 PRO 77 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 ASP 90 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 ASN 105 181 LYS 102 SER 106 182 LYS 102 GLY 107 183 LYS 102 LYS 108 184 ASP 103 ASN 105 185 ASP 103 SER 106 186 LYS 104 SER 106 187 ASN 105 GLY 107 188 SER 106 LYS 108 189 ILE 114 ALA 116 190 ILE 114 SER 117 191 LYS 115 SER 117 192 ALA 116 SER 118 193 LEU 120 GLU 122 194 LEU 120 ASP 123 195 LEU 120 GLU 124 196 ASN 121 ASP 123 197 ASN 121 GLU 124 198 ASN 121 ILE 125 199 GLU 122 GLU 124 200 GLU 122 ILE 125 201 ASP 123 ILE 125 202 ASP 123 GLN 126 203 GLU 124 GLN 126 204 GLU 124 LYS 127 205 ILE 125 LYS 127 206 ILE 125 MET 128 207 GLN 126 MET 128 208 GLN 126 VAL 129 209 GLN 126 ARG 130 210 LYS 127 VAL 129 211 LYS 127 ARG 130 212 LYS 127 ASP 131 213 MET 128 ARG 130 214 MET 128 ASP 131 215 VAL 129 ASP 131 216 VAL 129 ALA 132 217 ARG 130 ALA 132 218 ARG 130 GLU 133 219 ASP 131 GLU 133 220 ASP 131 ALA 134 221 ASP 131 ASN 135 222 ALA 132 ALA 134 223 ALA 132 ASN 135 224 GLU 133 ASN 135 225 GLU 133 ALA 136 226 ALA 134 ALA 136 227 ASN 135 GLU 137 228 ASN 135 ALA 138 229 ALA 136 ALA 138 230 ALA 136 ASP 139 231 ALA 136 ARG 140 232 GLU 137 ASP 139 233 GLU 137 ARG 140 234 GLU 137 LYS 141 235 ALA 138 ARG 140 236 ALA 138 LYS 141 237 ASP 139 LYS 141 238 ASP 139 PHE 142 239 ARG 140 PHE 142 240 ARG 140 GLU 143 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 143 GLN 147 248 GLU 144 VAL 146 249 GLU 144 GLN 147 250 LEU 145 GLN 147 251 LEU 145 THR 148 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 ASP 193 ILE 197 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 LYS 200 LEU 204 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -215.201075658914 VDW energy between peptide-group centers: -350.414258471202 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.59295 2 VAL 7 ASN 28 -0.63526 3 VAL 7 THR 29 -0.67112 4 THR 8 LYS 27 -0.30494 5 PRO 9 LYS 27 -0.40385 6 LEU 10 ALA 26 -0.49200 7 LEU 10 GLN 55 -0.49404 8 SER 11 ILE 25 -0.75190 9 SER 11 GLN 55 -0.96701 10 LEU 12 THR 23 -0.45290 11 LEU 12 LEU 24 -0.37680 12 LEU 12 LEU 54 -0.56158 13 GLY 13 THR 22 -0.32108 14 GLY 13 VAL 53 -0.49394 15 ILE 14 MET 21 -0.38507 16 GLU 15 GLY 19 -0.58636 17 GLU 15 VAL 20 -0.81744 18 THR 16 GLY 18 -1.76180 19 THR 16 LEU 221 -0.30213 20 GLY 19 ARG 60 -0.63496 21 VAL 20 LYS 59 -0.49300 22 VAL 20 ARG 60 -0.67706 23 ALA 26 ASN 28 -0.55252 24 PRO 32 ILE 91 -0.38321 25 THR 33 ASP 90 -0.48775 26 LYS 34 THR 88 -0.31429 27 LYS 34 PHE 89 -0.41830 28 HIS 35 THR 88 -0.44210 29 SER 36 VAL 87 -0.49056 30 PHE 39 ARG 219 -0.86994 31 THR 41 ARG 80 -0.31285 32 ALA 42 ARG 80 -0.38914 33 GLU 43 ASN 45 -0.55068 34 GLU 43 PRO 79 -1.06030 35 ASP 44 ALA 78 -0.31071 36 SER 47 ASP 73 -0.32563 37 SER 47 GLY 74 -0.40546 38 ALA 48 LEU 72 -0.42580 39 VAL 49 THR 223 -0.83481 40 SER 50 PHE 70 -0.63554 41 ILE 51 GLN 69 -0.74888 42 HIS 52 GLY 68 -0.64893 43 VAL 53 SER 66 -1.02260 44 LEU 54 ASN 64 -0.36430 45 LEU 54 LYS 65 -0.59773 46 ARG 60 ALA 62 -1.04855 47 ALA 61 ASP 63 -0.85714 48 ILE 85 ALA 101 -0.64470 49 ILE 85 LYS 102 -0.35812 50 PHE 89 HIS 98 -0.43490 51 ASP 90 LEU 97 -0.68005 52 ILE 91 GLY 95 -0.45932 53 ILE 91 ILE 96 -0.43821 54 ASP 92 ASP 94 -1.01163 55 ILE 96 ILE 114 -0.32386 56 LEU 97 THR 113 -0.50225 57 HIS 98 ILE 112 -0.54765 58 VAL 99 LYS 111 -0.47583 59 SER 100 GLU 109 -0.47606 60 SER 100 GLN 110 -0.45236 61 ALA 101 LYS 108 -0.36401 62 LYS 102 GLY 107 -0.63351 63 LYS 102 LYS 108 -0.31790 64 ASP 103 ASN 105 -0.77446 65 LYS 115 SER 117 -0.99271 66 LEU 120 GLU 124 -0.48273 67 ASN 121 ASP 123 -1.27113 68 ASN 121 GLU 124 -0.91237 69 GLU 122 GLU 124 -2.31686 70 GLU 122 ILE 125 -0.49699 71 ASP 123 ILE 125 -0.70991 72 ASP 123 GLN 126 -0.30571 73 GLU 124 GLN 126 -1.04302 74 GLU 124 LYS 127 -0.57088 75 ILE 125 LYS 127 -1.84168 76 ILE 125 MET 128 -0.43916 77 GLN 126 MET 128 -1.59754 78 GLN 126 VAL 129 -0.84707 79 LYS 127 VAL 129 -1.30372 80 LYS 127 ARG 130 -0.52447 81 MET 128 ARG 130 -0.80346 82 MET 128 ASP 131 -0.45411 83 VAL 129 ASP 131 -1.04440 84 ASP 131 GLU 133 -1.07132 85 ASP 131 ALA 134 -0.39310 86 ALA 132 ALA 134 -0.86853 87 ALA 132 ASN 135 -0.84034 88 GLU 133 ASN 135 -2.55770 89 ASN 135 GLU 137 -0.95842 90 ASN 135 ALA 138 -0.40863 91 ALA 136 ALA 138 -1.11267 92 ALA 136 ASP 139 -0.61173 93 GLU 137 ASP 139 -2.86899 94 GLU 137 ARG 140 -0.83698 95 ALA 138 ARG 140 -1.23382 96 ALA 138 LYS 141 -0.63589 97 ASP 139 LYS 141 -1.21913 98 ARG 140 GLU 143 -0.35377 99 LYS 141 GLU 143 -1.33766 100 LYS 141 GLU 144 -0.43148 101 PHE 142 GLU 144 -0.91371 102 PHE 142 LEU 145 -0.44202 103 GLU 143 LEU 145 -2.17633 104 GLU 143 VAL 146 -0.48596 105 GLU 144 VAL 146 -0.66121 106 GLU 144 GLN 147 -0.35150 107 LEU 145 GLN 147 -1.14393 108 VAL 146 THR 148 -0.57171 109 VAL 146 ARG 149 -0.36028 110 GLN 147 ARG 149 -1.03556 111 GLN 147 ASN 150 -0.45539 112 THR 148 ASN 150 -0.97991 113 THR 148 GLN 151 -0.32450 114 ARG 149 GLN 151 -1.99194 115 ARG 149 GLY 152 -0.61536 116 ASN 150 GLY 152 -1.06858 117 ASN 150 ASP 153 -0.33415 118 GLN 151 ASP 153 -1.11661 119 GLN 151 HIS 154 -0.54642 120 GLY 152 HIS 154 -2.16804 121 GLY 152 LEU 155 -0.78105 122 ASP 153 LEU 155 -1.22635 123 ASP 153 LEU 156 -0.53264 124 HIS 154 LEU 156 -1.00996 125 HIS 154 HIS 157 -0.47860 126 LEU 155 HIS 157 -0.89291 127 LEU 155 SER 158 -0.52133 128 LEU 156 SER 158 -1.09085 129 LEU 156 THR 159 -0.61101 130 HIS 157 THR 159 -0.99069 131 SER 158 LYS 161 -0.30896 132 THR 159 LYS 161 -1.05328 133 THR 159 GLN 162 -0.30765 134 ARG 160 GLN 162 -0.54821 135 LYS 161 VAL 163 -1.60665 136 LYS 161 GLU 164 -0.31179 137 VAL 163 GLU 165 -0.88411 138 VAL 163 ALA 166 -0.44744 139 GLU 164 ALA 166 -1.90732 140 ALA 166 ASP 168 -1.08988 141 ALA 166 LYS 169 -0.49552 142 GLY 167 LYS 169 -0.74460 143 PRO 171 ASP 173 -1.26250 144 PRO 171 ASP 174 -0.63051 145 ALA 172 ASP 174 -1.33101 146 ALA 172 LYS 175 -0.44494 147 ASP 173 LYS 175 -0.83787 148 ASP 174 THR 176 -0.79521 149 LYS 175 ALA 177 -0.77643 150 LYS 175 ILE 178 -0.36418 151 THR 176 ILE 178 -0.93211 152 THR 176 GLU 179 -0.37972 153 ALA 177 GLU 179 -0.97906 154 ALA 177 SER 180 -0.59367 155 ILE 178 SER 180 -1.58054 156 ILE 178 ALA 181 -0.64821 157 GLU 179 ALA 181 -0.98910 158 GLU 179 LEU 182 -0.39879 159 SER 180 LEU 182 -0.97932 160 SER 180 THR 183 -0.38623 161 ALA 181 THR 183 -1.06981 162 ALA 181 ALA 184 -0.46801 163 LEU 182 ALA 184 -1.15416 164 LEU 182 LEU 185 -0.50687 165 THR 183 LEU 185 -1.17249 166 THR 183 GLU 186 -0.44474 167 ALA 184 GLU 186 -1.16787 168 ALA 184 THR 187 -0.52058 169 LEU 185 THR 187 -1.20978 170 LEU 185 ALA 188 -0.49362 171 GLU 186 ALA 188 -1.01838 172 GLU 186 LEU 189 -0.36347 173 THR 187 LEU 189 -1.16092 174 ALA 188 LYS 190 -0.82144 175 ASP 193 ALA 195 -1.06261 176 ASP 193 ALA 196 -0.40104 177 LYS 194 ALA 196 -1.03652 178 LYS 194 ILE 197 -0.58712 179 ALA 195 ILE 197 -1.45338 180 ALA 195 GLU 198 -0.81761 181 ALA 196 GLU 198 -1.36021 182 ALA 196 ALA 199 -0.34094 183 ILE 197 ALA 199 -0.66296 184 ILE 197 LYS 200 -0.30779 185 GLU 198 LYS 200 -0.84541 186 GLU 198 MET 201 -0.37110 187 ALA 199 MET 201 -1.09762 188 ALA 199 GLN 202 -0.58299 189 LYS 200 GLN 202 -2.52518 190 LYS 200 GLU 203 -0.70349 191 MET 201 GLU 203 -1.12658 192 MET 201 LEU 204 -0.46740 193 GLN 202 LEU 204 -1.23637 194 GLN 202 ALA 205 -0.57764 195 GLU 203 ALA 205 -1.15135 196 GLU 203 GLN 206 -0.37533 197 LEU 204 GLN 206 -1.00485 198 LEU 204 VAL 207 -0.43232 199 ALA 205 VAL 207 -0.74252 200 SER 208 LYS 210 -0.87883 201 SER 208 LEU 211 -0.32224 202 GLN 209 LEU 211 -0.72923 203 GLN 209 MET 212 -0.33829 204 LYS 210 MET 212 -1.30450 205 LYS 210 GLU 213 -0.49556 206 LEU 211 GLU 213 -1.22736 207 LEU 211 ILE 214 -0.66131 208 MET 212 ILE 214 -1.26034 209 MET 212 ALA 215 -0.53606 210 GLU 213 ALA 215 -0.86630 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.59295 2 VAL 7 THR 29 -0.67112 3 PRO 9 LYS 27 -0.40385 4 LEU 10 ALA 26 -0.49200 5 SER 11 ILE 25 -0.75190 6 SER 11 GLN 55 -0.96701 7 LEU 12 THR 23 -0.45290 8 LEU 12 LEU 54 -0.56158 9 GLY 13 THR 22 -0.32108 10 GLY 13 VAL 53 -0.49394 11 ILE 14 MET 21 -0.38507 12 GLU 15 VAL 20 -0.81744 13 THR 16 GLY 18 -1.76180 14 THR 16 LEU 221 -0.30213 15 VAL 20 ARG 60 -0.67706 16 ALA 26 ASN 28 -0.55252 17 PRO 32 ILE 91 -0.38321 18 THR 33 ASP 90 -0.48775 19 LYS 34 PHE 89 -0.41830 20 HIS 35 THR 88 -0.44210 21 SER 36 VAL 87 -0.49056 22 PHE 39 ARG 219 -0.86994 23 ALA 42 ARG 80 -0.38914 24 GLU 43 ASN 45 -0.55068 25 GLU 43 PRO 79 -1.06030 26 ASP 44 ALA 78 -0.31071 27 SER 47 GLY 74 -0.40546 28 ALA 48 LEU 72 -0.42580 29 VAL 49 THR 223 -0.83481 30 SER 50 PHE 70 -0.63554 31 ILE 51 GLN 69 -0.74888 32 HIS 52 GLY 68 -0.64893 33 VAL 53 SER 66 -1.02260 34 LEU 54 LYS 65 -0.59773 35 ARG 60 ALA 62 -1.04855 36 ALA 61 ASP 63 -0.85714 37 ILE 85 ALA 101 -0.64470 38 PHE 89 HIS 98 -0.43490 39 ASP 90 LEU 97 -0.68005 40 ILE 91 GLY 95 -0.45932 41 ASP 92 ASP 94 -1.01163 42 ILE 96 ILE 114 -0.32386 43 LEU 97 THR 113 -0.50225 44 HIS 98 ILE 112 -0.54765 45 VAL 99 LYS 111 -0.47583 46 SER 100 GLU 109 -0.47606 47 ALA 101 LYS 108 -0.36401 48 LYS 102 GLY 107 -0.63351 49 ASP 103 ASN 105 -0.77446 50 LYS 115 SER 117 -0.99271 51 LEU 120 GLU 124 -0.48273 52 ASN 121 ASP 123 -1.27113 53 ASN 121 GLU 124 -0.91237 54 GLU 122 GLU 124 -2.31686 55 GLU 122 ILE 125 -0.49699 56 ASP 123 ILE 125 -0.70991 57 ASP 123 GLN 126 -0.30571 58 GLU 124 GLN 126 -1.04302 59 GLU 124 LYS 127 -0.57088 60 ILE 125 LYS 127 -1.84168 61 ILE 125 MET 128 -0.43916 62 GLN 126 MET 128 -1.59754 63 GLN 126 VAL 129 -0.84707 64 LYS 127 VAL 129 -1.30372 65 LYS 127 ARG 130 -0.52447 66 MET 128 ARG 130 -0.80346 67 MET 128 ASP 131 -0.45411 68 VAL 129 ASP 131 -1.04440 69 ASP 131 GLU 133 -1.07132 70 ASP 131 ALA 134 -0.39310 71 ALA 132 ALA 134 -0.86853 72 ALA 132 ASN 135 -0.84034 73 GLU 133 ASN 135 -2.55770 74 ASN 135 GLU 137 -0.95842 75 ASN 135 ALA 138 -0.40863 76 ALA 136 ALA 138 -1.11267 77 ALA 136 ASP 139 -0.61173 78 GLU 137 ASP 139 -2.86899 79 GLU 137 ARG 140 -0.83698 80 ALA 138 ARG 140 -1.23382 81 ALA 138 LYS 141 -0.63589 82 ASP 139 LYS 141 -1.21913 83 ARG 140 GLU 143 -0.35377 84 LYS 141 GLU 143 -1.33766 85 LYS 141 GLU 144 -0.43148 86 PHE 142 GLU 144 -0.91371 87 PHE 142 LEU 145 -0.44202 88 GLU 143 LEU 145 -2.17633 89 GLU 143 VAL 146 -0.48596 90 GLU 144 VAL 146 -0.66121 91 GLU 144 GLN 147 -0.35150 92 LEU 145 GLN 147 -1.14393 93 VAL 146 THR 148 -0.57171 94 VAL 146 ARG 149 -0.36028 95 GLN 147 ARG 149 -1.03556 96 GLN 147 ASN 150 -0.45539 97 THR 148 ASN 150 -0.97991 98 THR 148 GLN 151 -0.32450 99 ARG 149 GLN 151 -1.99194 100 ARG 149 GLY 152 -0.61536 101 ASN 150 GLY 152 -1.06858 102 ASN 150 ASP 153 -0.33415 103 GLN 151 ASP 153 -1.11661 104 GLN 151 HIS 154 -0.54642 105 GLY 152 HIS 154 -2.16804 106 GLY 152 LEU 155 -0.78105 107 ASP 153 LEU 155 -1.22635 108 ASP 153 LEU 156 -0.53264 109 HIS 154 LEU 156 -1.00996 110 HIS 154 HIS 157 -0.47860 111 LEU 155 HIS 157 -0.89291 112 LEU 155 SER 158 -0.52133 113 LEU 156 SER 158 -1.09085 114 LEU 156 THR 159 -0.61101 115 HIS 157 THR 159 -0.99069 116 SER 158 LYS 161 -0.30896 117 THR 159 LYS 161 -1.05328 118 THR 159 GLN 162 -0.30765 119 ARG 160 GLN 162 -0.54821 120 LYS 161 VAL 163 -1.60665 121 LYS 161 GLU 164 -0.31179 122 VAL 163 GLU 165 -0.88411 123 VAL 163 ALA 166 -0.44744 124 GLU 164 ALA 166 -1.90732 125 ALA 166 ASP 168 -1.08988 126 ALA 166 LYS 169 -0.49552 127 GLY 167 LYS 169 -0.74460 128 PRO 171 ASP 173 -1.26250 129 PRO 171 ASP 174 -0.63051 130 ALA 172 ASP 174 -1.33101 131 ALA 172 LYS 175 -0.44494 132 ASP 173 LYS 175 -0.83787 133 ASP 174 THR 176 -0.79521 134 LYS 175 ALA 177 -0.77643 135 LYS 175 ILE 178 -0.36418 136 THR 176 ILE 178 -0.93211 137 THR 176 GLU 179 -0.37972 138 ALA 177 GLU 179 -0.97906 139 ALA 177 SER 180 -0.59367 140 ILE 178 SER 180 -1.58054 141 ILE 178 ALA 181 -0.64821 142 GLU 179 ALA 181 -0.98910 143 GLU 179 LEU 182 -0.39879 144 SER 180 LEU 182 -0.97932 145 SER 180 THR 183 -0.38623 146 ALA 181 THR 183 -1.06981 147 ALA 181 ALA 184 -0.46801 148 LEU 182 ALA 184 -1.15416 149 LEU 182 LEU 185 -0.50687 150 THR 183 LEU 185 -1.17249 151 THR 183 GLU 186 -0.44474 152 ALA 184 GLU 186 -1.16787 153 ALA 184 THR 187 -0.52058 154 LEU 185 THR 187 -1.20978 155 LEU 185 ALA 188 -0.49362 156 GLU 186 ALA 188 -1.01838 157 GLU 186 LEU 189 -0.36347 158 THR 187 LEU 189 -1.16092 159 ALA 188 LYS 190 -0.82144 160 ASP 193 ALA 195 -1.06261 161 ASP 193 ALA 196 -0.40104 162 LYS 194 ALA 196 -1.03652 163 LYS 194 ILE 197 -0.58712 164 ALA 195 ILE 197 -1.45338 165 ALA 195 GLU 198 -0.81761 166 ALA 196 GLU 198 -1.36021 167 ALA 196 ALA 199 -0.34094 168 ILE 197 ALA 199 -0.66296 169 ILE 197 LYS 200 -0.30779 170 GLU 198 LYS 200 -0.84541 171 GLU 198 MET 201 -0.37110 172 ALA 199 MET 201 -1.09762 173 ALA 199 GLN 202 -0.58299 174 LYS 200 GLN 202 -2.52518 175 LYS 200 GLU 203 -0.70349 176 MET 201 GLU 203 -1.12658 177 MET 201 LEU 204 -0.46740 178 GLN 202 LEU 204 -1.23637 179 GLN 202 ALA 205 -0.57764 180 GLU 203 ALA 205 -1.15135 181 GLU 203 GLN 206 -0.37533 182 LEU 204 GLN 206 -1.00485 183 LEU 204 VAL 207 -0.43232 184 ALA 205 VAL 207 -0.74252 185 SER 208 LYS 210 -0.87883 186 SER 208 LEU 211 -0.32224 187 GLN 209 LEU 211 -0.72923 188 GLN 209 MET 212 -0.33829 189 LYS 210 MET 212 -1.30450 190 LYS 210 GLU 213 -0.49556 191 LEU 211 GLU 213 -1.22736 192 LEU 211 ILE 214 -0.66131 193 MET 212 ILE 214 -1.26034 194 MET 212 ALA 215 -0.53606 195 GLU 213 ALA 215 -0.86630 Helix 1 121 132 Helix 2 135 142 Helix 3 145 160 Helix 4 174 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 95 99 114 110 antiparallel beta 8 99 102 109 106 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 96 100 115 111 beta 100 103 110 107 helix 122 133 helix 136 143 helix 146 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.448163303710508 1 roznica 0.449016927954847 1 roznica 0.449801877430882 1 roznica 0.450516178700643 1 roznica 0.451158057202204 1 roznica 0.451725945533903 1 roznica 0.452218490103910 1 roznica 0.452634556198762 1 roznica 0.452973231516382 1 Velocities reset to random values, time 3.00 Momenta zeroed out, time 3.00 roznica 0.453204671671297 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 ILE 14 VAL 20 37 ILE 14 MET 21 38 ILE 14 ILE 51 39 ILE 14 HIS 52 40 GLU 15 GLY 18 41 GLU 15 GLY 19 42 GLU 15 VAL 20 43 GLU 15 MET 21 44 GLU 15 LEU 221 45 THR 16 GLY 18 46 THR 16 GLY 19 47 THR 16 LEU 220 48 THR 16 LEU 221 49 MET 17 GLY 19 50 GLY 19 LYS 59 51 GLY 19 ARG 60 52 GLY 19 ALA 61 53 VAL 20 ARG 58 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ALA 42 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 PRO 79 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 ALA 78 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 ASP 90 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 ASN 105 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 SER 106 LYS 108 188 ILE 114 ALA 116 189 ILE 114 SER 117 190 LYS 115 SER 117 191 ALA 116 SER 118 192 LEU 120 GLU 122 193 LEU 120 ASP 123 194 LEU 120 GLU 124 195 ASN 121 ASP 123 196 ASN 121 GLU 124 197 ASN 121 ILE 125 198 GLU 122 GLU 124 199 GLU 122 ILE 125 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 GLU 133 ALA 136 225 ALA 134 ALA 136 226 ASN 135 GLU 137 227 ASN 135 ALA 138 228 ALA 136 ALA 138 229 ALA 136 ASP 139 230 ALA 136 ARG 140 231 GLU 137 ASP 139 232 GLU 137 ARG 140 233 GLU 137 LYS 141 234 ALA 138 ARG 140 235 ALA 138 LYS 141 236 ASP 139 LYS 141 237 ASP 139 PHE 142 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 ARG 140 GLU 144 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 143 GLN 147 248 GLU 144 VAL 146 249 GLU 144 GLN 147 250 LEU 145 GLN 147 251 LEU 145 THR 148 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 ASP 193 ILE 197 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 LYS 200 LEU 204 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -215.621598773488 VDW energy between peptide-group centers: -345.217909996687 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.58591 2 VAL 7 ASN 28 -0.62725 3 VAL 7 THR 29 -0.67426 4 PRO 9 LYS 27 -0.40182 5 LEU 10 ALA 26 -0.48744 6 LEU 10 GLN 55 -0.50054 7 LEU 10 GLY 56 -0.30255 8 SER 11 ILE 25 -0.73778 9 SER 11 GLN 55 -0.96969 10 LEU 12 THR 23 -0.44107 11 LEU 12 LEU 24 -0.37586 12 LEU 12 LEU 54 -0.57720 13 GLY 13 THR 22 -0.32644 14 GLY 13 VAL 53 -0.51137 15 ILE 14 MET 21 -0.37844 16 GLU 15 GLY 19 -0.54816 17 GLU 15 VAL 20 -0.83293 18 THR 16 GLY 18 -1.69986 19 GLY 19 ARG 60 -0.63761 20 VAL 20 LYS 59 -0.48941 21 VAL 20 ARG 60 -0.66695 22 ALA 26 ASN 28 -0.55464 23 PRO 32 ILE 91 -0.37895 24 THR 33 ASP 90 -0.48708 25 LYS 34 THR 88 -0.31290 26 LYS 34 PHE 89 -0.41583 27 HIS 35 THR 88 -0.44197 28 SER 36 VAL 87 -0.49090 29 PHE 39 ARG 219 -0.86911 30 THR 41 ARG 80 -0.31112 31 ALA 42 ARG 80 -0.39596 32 GLU 43 ASN 45 -0.55938 33 GLU 43 PRO 79 -1.07990 34 ASP 44 ALA 78 -0.31116 35 SER 47 ASP 73 -0.32820 36 SER 47 GLY 74 -0.40990 37 ALA 48 LEU 72 -0.43913 38 VAL 49 THR 223 -0.83945 39 SER 50 PHE 70 -0.63661 40 ILE 51 GLN 69 -0.75583 41 HIS 52 GLY 68 -0.63149 42 VAL 53 SER 66 -0.99570 43 LEU 54 ASN 64 -0.35803 44 LEU 54 LYS 65 -0.59738 45 GLN 55 ASN 64 -0.30097 46 ARG 60 ALA 62 -1.05140 47 ALA 61 ASP 63 -0.85371 48 ILE 85 ALA 101 -0.62893 49 ILE 85 LYS 102 -0.34213 50 PHE 89 HIS 98 -0.43086 51 ASP 90 LEU 97 -0.67518 52 ILE 91 GLY 95 -0.45762 53 ILE 91 ILE 96 -0.43883 54 ASP 92 ASP 94 -1.00818 55 ILE 96 ILE 114 -0.32340 56 LEU 97 THR 113 -0.49960 57 HIS 98 ILE 112 -0.55159 58 VAL 99 LYS 111 -0.47739 59 SER 100 GLU 109 -0.46365 60 SER 100 GLN 110 -0.47459 61 ALA 101 LYS 108 -0.35903 62 LYS 102 GLY 107 -0.61719 63 LYS 102 LYS 108 -0.31630 64 ASP 103 ASN 105 -0.76065 65 LYS 115 SER 117 -0.99381 66 LEU 120 GLU 124 -0.48817 67 ASN 121 ASP 123 -1.27025 68 ASN 121 GLU 124 -0.92910 69 GLU 122 GLU 124 -2.39407 70 GLU 122 ILE 125 -0.49929 71 ASP 123 ILE 125 -0.70261 72 ASP 123 GLN 126 -0.30124 73 GLU 124 GLN 126 -1.00980 74 GLU 124 LYS 127 -0.57806 75 ILE 125 LYS 127 -1.91239 76 ILE 125 MET 128 -0.43982 77 GLN 126 MET 128 -1.64547 78 GLN 126 VAL 129 -0.86151 79 LYS 127 VAL 129 -1.25183 80 LYS 127 ARG 130 -0.51674 81 MET 128 ARG 130 -0.81329 82 MET 128 ASP 131 -0.45202 83 VAL 129 ASP 131 -1.02532 84 ASP 131 GLU 133 -1.05376 85 ASP 131 ALA 134 -0.38686 86 ALA 132 ALA 134 -0.84665 87 ALA 132 ASN 135 -0.85870 88 GLU 133 ASN 135 -2.69883 89 ASN 135 GLU 137 -0.94200 90 ASN 135 ALA 138 -0.40522 91 ALA 136 ALA 138 -1.09440 92 ALA 136 ASP 139 -0.60971 93 GLU 137 ASP 139 -2.90938 94 GLU 137 ARG 140 -0.84027 95 ALA 138 ARG 140 -1.23913 96 ALA 138 LYS 141 -0.64129 97 ASP 139 LYS 141 -1.20108 98 ARG 140 PHE 142 -0.50163 99 ARG 140 GLU 143 -0.35060 100 LYS 141 GLU 143 -1.29280 101 LYS 141 GLU 144 -0.43407 102 PHE 142 GLU 144 -0.92504 103 PHE 142 LEU 145 -0.44446 104 GLU 143 LEU 145 -2.25327 105 GLU 143 VAL 146 -0.48912 106 GLU 144 VAL 146 -0.63999 107 GLU 144 GLN 147 -0.34803 108 LEU 145 GLN 147 -1.12863 109 VAL 146 THR 148 -0.55161 110 VAL 146 ARG 149 -0.34618 111 GLN 147 ARG 149 -0.97716 112 GLN 147 ASN 150 -0.45028 113 THR 148 ASN 150 -0.97107 114 THR 148 GLN 151 -0.32342 115 ARG 149 GLN 151 -2.15565 116 ARG 149 GLY 152 -0.64161 117 ASN 150 GLY 152 -1.05777 118 ASN 150 ASP 153 -0.32642 119 GLN 151 ASP 153 -1.10312 120 GLN 151 HIS 154 -0.53144 121 GLY 152 HIS 154 -2.17565 122 GLY 152 LEU 155 -0.77639 123 ASP 153 LEU 155 -1.23496 124 ASP 153 LEU 156 -0.53797 125 HIS 154 LEU 156 -1.01452 126 HIS 154 HIS 157 -0.48339 127 LEU 155 HIS 157 -0.90319 128 LEU 155 SER 158 -0.52175 129 LEU 156 SER 158 -1.07988 130 LEU 156 THR 159 -0.60610 131 HIS 157 THR 159 -0.96869 132 SER 158 LYS 161 -0.30425 133 THR 159 LYS 161 -1.04451 134 THR 159 GLN 162 -0.31047 135 ARG 160 GLN 162 -0.54128 136 LYS 161 VAL 163 -1.65439 137 LYS 161 GLU 164 -0.30643 138 VAL 163 GLU 165 -0.85197 139 VAL 163 ALA 166 -0.44027 140 GLU 164 ALA 166 -1.93203 141 ALA 166 ASP 168 -1.10442 142 ALA 166 LYS 169 -0.50566 143 GLY 167 LYS 169 -0.75413 144 PRO 171 ASP 173 -1.27828 145 PRO 171 ASP 174 -0.63328 146 ALA 172 ASP 174 -1.33177 147 ALA 172 LYS 175 -0.44755 148 ASP 173 LYS 175 -0.84589 149 ASP 174 THR 176 -0.79524 150 LYS 175 ALA 177 -0.77758 151 LYS 175 ILE 178 -0.36435 152 THR 176 ILE 178 -0.94508 153 THR 176 GLU 179 -0.38102 154 ALA 177 GLU 179 -0.97498 155 ALA 177 SER 180 -0.59856 156 ILE 178 SER 180 -1.61753 157 ILE 178 ALA 181 -0.64810 158 GLU 179 ALA 181 -0.98057 159 GLU 179 LEU 182 -0.39759 160 SER 180 LEU 182 -0.98233 161 SER 180 THR 183 -0.38653 162 ALA 181 THR 183 -1.08502 163 ALA 181 ALA 184 -0.46669 164 LEU 182 ALA 184 -1.15264 165 LEU 182 LEU 185 -0.50533 166 THR 183 LEU 185 -1.17496 167 THR 183 GLU 186 -0.44810 168 ALA 184 GLU 186 -1.19412 169 ALA 184 THR 187 -0.52887 170 LEU 185 THR 187 -1.21989 171 LEU 185 ALA 188 -0.49750 172 GLU 186 ALA 188 -1.02380 173 GLU 186 LEU 189 -0.36256 174 THR 187 LEU 189 -1.15391 175 ALA 188 LYS 190 -0.81853 176 ASP 193 ALA 195 -1.05915 177 ASP 193 ALA 196 -0.40153 178 LYS 194 ALA 196 -1.03995 179 LYS 194 ILE 197 -0.58780 180 ALA 195 ILE 197 -1.49319 181 ALA 195 GLU 198 -0.83722 182 ALA 196 GLU 198 -1.37279 183 ALA 196 ALA 199 -0.34668 184 ILE 197 ALA 199 -0.67566 185 ILE 197 LYS 200 -0.30625 186 GLU 198 LYS 200 -0.83547 187 GLU 198 MET 201 -0.36475 188 ALA 199 MET 201 -1.08703 189 ALA 199 GLN 202 -0.57318 190 LYS 200 GLN 202 -2.57187 191 LYS 200 GLU 203 -0.71216 192 MET 201 GLU 203 -1.15201 193 MET 201 LEU 204 -0.47417 194 GLN 202 LEU 204 -1.25269 195 GLN 202 ALA 205 -0.57836 196 GLU 203 ALA 205 -1.15094 197 GLU 203 GLN 206 -0.37756 198 LEU 204 GLN 206 -1.01919 199 LEU 204 VAL 207 -0.43288 200 ALA 205 VAL 207 -0.74770 201 SER 208 LYS 210 -0.88556 202 SER 208 LEU 211 -0.32335 203 GLN 209 LEU 211 -0.73613 204 GLN 209 MET 212 -0.33671 205 LYS 210 MET 212 -1.28887 206 LYS 210 GLU 213 -0.49348 207 LEU 211 GLU 213 -1.23236 208 LEU 211 ILE 214 -0.66632 209 MET 212 ILE 214 -1.27333 210 MET 212 ALA 215 -0.54008 211 GLU 213 ALA 215 -0.86608 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.58591 2 VAL 7 THR 29 -0.67426 3 PRO 9 LYS 27 -0.40182 4 LEU 10 ALA 26 -0.48744 5 LEU 10 GLY 56 -0.30255 6 SER 11 ILE 25 -0.73778 7 SER 11 GLN 55 -0.96969 8 LEU 12 THR 23 -0.44107 9 LEU 12 LEU 54 -0.57720 10 GLY 13 THR 22 -0.32644 11 GLY 13 VAL 53 -0.51137 12 ILE 14 MET 21 -0.37844 13 GLU 15 VAL 20 -0.83293 14 THR 16 GLY 18 -1.69986 15 VAL 20 ARG 60 -0.66695 16 ALA 26 ASN 28 -0.55464 17 PRO 32 ILE 91 -0.37895 18 THR 33 ASP 90 -0.48708 19 LYS 34 PHE 89 -0.41583 20 HIS 35 THR 88 -0.44197 21 SER 36 VAL 87 -0.49090 22 PHE 39 ARG 219 -0.86911 23 ALA 42 ARG 80 -0.39596 24 GLU 43 ASN 45 -0.55938 25 GLU 43 PRO 79 -1.07990 26 ASP 44 ALA 78 -0.31116 27 SER 47 GLY 74 -0.40990 28 ALA 48 LEU 72 -0.43913 29 VAL 49 THR 223 -0.83945 30 SER 50 PHE 70 -0.63661 31 ILE 51 GLN 69 -0.75583 32 HIS 52 GLY 68 -0.63149 33 VAL 53 SER 66 -0.99570 34 LEU 54 LYS 65 -0.59738 35 GLN 55 ASN 64 -0.30097 36 ARG 60 ALA 62 -1.05140 37 ALA 61 ASP 63 -0.85371 38 ILE 85 ALA 101 -0.62893 39 PHE 89 HIS 98 -0.43086 40 ASP 90 LEU 97 -0.67518 41 ILE 91 GLY 95 -0.45762 42 ASP 92 ASP 94 -1.00818 43 ILE 96 ILE 114 -0.32340 44 LEU 97 THR 113 -0.49960 45 HIS 98 ILE 112 -0.55159 46 VAL 99 LYS 111 -0.47739 47 SER 100 GLN 110 -0.47459 48 ALA 101 LYS 108 -0.35903 49 LYS 102 GLY 107 -0.61719 50 ASP 103 ASN 105 -0.76065 51 LYS 115 SER 117 -0.99381 52 LEU 120 GLU 124 -0.48817 53 ASN 121 ASP 123 -1.27025 54 ASN 121 GLU 124 -0.92910 55 GLU 122 GLU 124 -2.39407 56 GLU 122 ILE 125 -0.49929 57 ASP 123 ILE 125 -0.70261 58 ASP 123 GLN 126 -0.30124 59 GLU 124 GLN 126 -1.00980 60 GLU 124 LYS 127 -0.57806 61 ILE 125 LYS 127 -1.91239 62 ILE 125 MET 128 -0.43982 63 GLN 126 MET 128 -1.64547 64 GLN 126 VAL 129 -0.86151 65 LYS 127 VAL 129 -1.25183 66 LYS 127 ARG 130 -0.51674 67 MET 128 ARG 130 -0.81329 68 MET 128 ASP 131 -0.45202 69 VAL 129 ASP 131 -1.02532 70 ASP 131 GLU 133 -1.05376 71 ASP 131 ALA 134 -0.38686 72 ALA 132 ALA 134 -0.84665 73 ALA 132 ASN 135 -0.85870 74 GLU 133 ASN 135 -2.69883 75 ASN 135 GLU 137 -0.94200 76 ASN 135 ALA 138 -0.40522 77 ALA 136 ALA 138 -1.09440 78 ALA 136 ASP 139 -0.60971 79 GLU 137 ASP 139 -2.90938 80 GLU 137 ARG 140 -0.84027 81 ALA 138 ARG 140 -1.23913 82 ALA 138 LYS 141 -0.64129 83 ASP 139 LYS 141 -1.20108 84 ARG 140 PHE 142 -0.50163 85 ARG 140 GLU 143 -0.35060 86 LYS 141 GLU 143 -1.29280 87 LYS 141 GLU 144 -0.43407 88 PHE 142 GLU 144 -0.92504 89 PHE 142 LEU 145 -0.44446 90 GLU 143 LEU 145 -2.25327 91 GLU 143 VAL 146 -0.48912 92 GLU 144 VAL 146 -0.63999 93 GLU 144 GLN 147 -0.34803 94 LEU 145 GLN 147 -1.12863 95 VAL 146 THR 148 -0.55161 96 VAL 146 ARG 149 -0.34618 97 GLN 147 ARG 149 -0.97716 98 GLN 147 ASN 150 -0.45028 99 THR 148 ASN 150 -0.97107 100 THR 148 GLN 151 -0.32342 101 ARG 149 GLN 151 -2.15565 102 ARG 149 GLY 152 -0.64161 103 ASN 150 GLY 152 -1.05777 104 ASN 150 ASP 153 -0.32642 105 GLN 151 ASP 153 -1.10312 106 GLN 151 HIS 154 -0.53144 107 GLY 152 HIS 154 -2.17565 108 GLY 152 LEU 155 -0.77639 109 ASP 153 LEU 155 -1.23496 110 ASP 153 LEU 156 -0.53797 111 HIS 154 LEU 156 -1.01452 112 HIS 154 HIS 157 -0.48339 113 LEU 155 HIS 157 -0.90319 114 LEU 155 SER 158 -0.52175 115 LEU 156 SER 158 -1.07988 116 LEU 156 THR 159 -0.60610 117 HIS 157 THR 159 -0.96869 118 SER 158 LYS 161 -0.30425 119 THR 159 LYS 161 -1.04451 120 THR 159 GLN 162 -0.31047 121 ARG 160 GLN 162 -0.54128 122 LYS 161 VAL 163 -1.65439 123 LYS 161 GLU 164 -0.30643 124 VAL 163 GLU 165 -0.85197 125 VAL 163 ALA 166 -0.44027 126 GLU 164 ALA 166 -1.93203 127 ALA 166 ASP 168 -1.10442 128 ALA 166 LYS 169 -0.50566 129 GLY 167 LYS 169 -0.75413 130 PRO 171 ASP 173 -1.27828 131 PRO 171 ASP 174 -0.63328 132 ALA 172 ASP 174 -1.33177 133 ALA 172 LYS 175 -0.44755 134 ASP 173 LYS 175 -0.84589 135 ASP 174 THR 176 -0.79524 136 LYS 175 ALA 177 -0.77758 137 LYS 175 ILE 178 -0.36435 138 THR 176 ILE 178 -0.94508 139 THR 176 GLU 179 -0.38102 140 ALA 177 GLU 179 -0.97498 141 ALA 177 SER 180 -0.59856 142 ILE 178 SER 180 -1.61753 143 ILE 178 ALA 181 -0.64810 144 GLU 179 ALA 181 -0.98057 145 GLU 179 LEU 182 -0.39759 146 SER 180 LEU 182 -0.98233 147 SER 180 THR 183 -0.38653 148 ALA 181 THR 183 -1.08502 149 ALA 181 ALA 184 -0.46669 150 LEU 182 ALA 184 -1.15264 151 LEU 182 LEU 185 -0.50533 152 THR 183 LEU 185 -1.17496 153 THR 183 GLU 186 -0.44810 154 ALA 184 GLU 186 -1.19412 155 ALA 184 THR 187 -0.52887 156 LEU 185 THR 187 -1.21989 157 LEU 185 ALA 188 -0.49750 158 GLU 186 ALA 188 -1.02380 159 GLU 186 LEU 189 -0.36256 160 THR 187 LEU 189 -1.15391 161 ALA 188 LYS 190 -0.81853 162 ASP 193 ALA 195 -1.05915 163 ASP 193 ALA 196 -0.40153 164 LYS 194 ALA 196 -1.03995 165 LYS 194 ILE 197 -0.58780 166 ALA 195 ILE 197 -1.49319 167 ALA 195 GLU 198 -0.83722 168 ALA 196 GLU 198 -1.37279 169 ALA 196 ALA 199 -0.34668 170 ILE 197 ALA 199 -0.67566 171 ILE 197 LYS 200 -0.30625 172 GLU 198 LYS 200 -0.83547 173 GLU 198 MET 201 -0.36475 174 ALA 199 MET 201 -1.08703 175 ALA 199 GLN 202 -0.57318 176 LYS 200 GLN 202 -2.57187 177 LYS 200 GLU 203 -0.71216 178 MET 201 GLU 203 -1.15201 179 MET 201 LEU 204 -0.47417 180 GLN 202 LEU 204 -1.25269 181 GLN 202 ALA 205 -0.57836 182 GLU 203 ALA 205 -1.15094 183 GLU 203 GLN 206 -0.37756 184 LEU 204 GLN 206 -1.01919 185 LEU 204 VAL 207 -0.43288 186 ALA 205 VAL 207 -0.74770 187 SER 208 LYS 210 -0.88556 188 SER 208 LEU 211 -0.32335 189 GLN 209 LEU 211 -0.73613 190 GLN 209 MET 212 -0.33671 191 LYS 210 MET 212 -1.28887 192 LYS 210 GLU 213 -0.49348 193 LEU 211 GLU 213 -1.23236 194 LEU 211 ILE 214 -0.66632 195 MET 212 ILE 214 -1.27333 196 MET 212 ALA 215 -0.54008 197 GLU 213 ALA 215 -0.86608 Helix 1 121 132 Helix 2 135 142 Helix 3 145 160 Helix 4 174 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 52 55 66 63 antiparallel beta 8 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 143 helix 146 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.453090716674086 1 roznica 0.452889813312338 1 roznica 0.452602645412762 1 roznica 0.452230289571796 1 roznica 0.451774191792607 1 roznica 0.451236128138099 1 roznica 0.450618164014256 1 roznica 0.449922617960326 1 roznica 0.449152030373184 1 roznica 0.448309135868231 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 ARG 58 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 PRO 79 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 ALA 78 95 GLU 43 PRO 79 96 GLU 43 ARG 80 97 ASP 44 GLN 46 98 ASP 44 PRO 77 99 ASP 44 ALA 78 100 ASP 44 PRO 79 101 ASN 45 SER 47 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 ASP 90 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 ASN 105 181 LYS 102 SER 106 182 LYS 102 GLY 107 183 LYS 102 LYS 108 184 ASP 103 ASN 105 185 ASP 103 SER 106 186 LYS 104 SER 106 187 ASN 105 GLY 107 188 SER 106 LYS 108 189 ILE 114 ALA 116 190 ILE 114 SER 117 191 LYS 115 SER 117 192 ALA 116 SER 118 193 LEU 120 GLU 122 194 LEU 120 ASP 123 195 LEU 120 GLU 124 196 ASN 121 ASP 123 197 ASN 121 GLU 124 198 ASN 121 ILE 125 199 GLU 122 GLU 124 200 GLU 122 ILE 125 201 ASP 123 ILE 125 202 ASP 123 GLN 126 203 GLU 124 GLN 126 204 GLU 124 LYS 127 205 ILE 125 LYS 127 206 ILE 125 MET 128 207 GLN 126 MET 128 208 GLN 126 VAL 129 209 GLN 126 ARG 130 210 LYS 127 VAL 129 211 LYS 127 ARG 130 212 LYS 127 ASP 131 213 MET 128 ARG 130 214 MET 128 ASP 131 215 VAL 129 ASP 131 216 VAL 129 ALA 132 217 ARG 130 ALA 132 218 ARG 130 GLU 133 219 ASP 131 GLU 133 220 ASP 131 ALA 134 221 ASP 131 ASN 135 222 ALA 132 ALA 134 223 ALA 132 ASN 135 224 GLU 133 ASN 135 225 GLU 133 ALA 136 226 ALA 134 ALA 136 227 ASN 135 GLU 137 228 ASN 135 ALA 138 229 ALA 136 ALA 138 230 ALA 136 ASP 139 231 ALA 136 ARG 140 232 GLU 137 ASP 139 233 GLU 137 ARG 140 234 GLU 137 LYS 141 235 ALA 138 ARG 140 236 ALA 138 LYS 141 237 ASP 139 LYS 141 238 ASP 139 PHE 142 239 ARG 140 PHE 142 240 ARG 140 GLU 143 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 143 GLN 147 248 GLU 144 VAL 146 249 GLU 144 GLN 147 250 LEU 145 GLN 147 251 LEU 145 THR 148 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 ASP 193 ILE 197 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 LYS 200 LEU 204 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -215.364835520177 VDW energy between peptide-group centers: -348.806487983366 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.59299 2 VAL 7 ASN 28 -0.63244 3 VAL 7 THR 29 -0.67426 4 PRO 9 LYS 27 -0.40189 5 LEU 10 ALA 26 -0.48483 6 LEU 10 GLN 55 -0.50377 7 LEU 10 GLY 56 -0.30292 8 SER 11 ILE 25 -0.73017 9 SER 11 GLN 55 -0.97131 10 LEU 12 THR 23 -0.44193 11 LEU 12 LEU 24 -0.37804 12 LEU 12 LEU 54 -0.58116 13 GLY 13 THR 22 -0.33002 14 GLY 13 VAL 53 -0.51023 15 ILE 14 MET 21 -0.37805 16 GLU 15 GLY 19 -0.54899 17 GLU 15 VAL 20 -0.83943 18 THR 16 GLY 18 -1.70213 19 GLY 19 ARG 60 -0.64117 20 VAL 20 LYS 59 -0.48834 21 VAL 20 ARG 60 -0.66903 22 ALA 26 ASN 28 -0.55910 23 PRO 32 ILE 91 -0.37506 24 THR 33 ASP 90 -0.48836 25 LYS 34 THR 88 -0.31500 26 LYS 34 PHE 89 -0.41848 27 HIS 35 THR 88 -0.44093 28 SER 36 VAL 87 -0.48966 29 PHE 39 ARG 219 -0.87956 30 THR 41 ARG 80 -0.31140 31 ALA 42 ARG 80 -0.38963 32 GLU 43 ASN 45 -0.56342 33 GLU 43 PRO 79 -1.06065 34 ASP 44 ALA 78 -0.31178 35 SER 47 ASP 73 -0.32658 36 SER 47 GLY 74 -0.40852 37 ALA 48 LEU 72 -0.43811 38 VAL 49 THR 223 -0.83563 39 SER 50 PHE 70 -0.63659 40 ILE 51 GLN 69 -0.75541 41 HIS 52 GLY 68 -0.63212 42 VAL 53 SER 66 -0.99852 43 LEU 54 ASN 64 -0.35857 44 LEU 54 LYS 65 -0.60138 45 GLN 55 ASN 64 -0.30101 46 ARG 60 ALA 62 -1.05238 47 ALA 61 ASP 63 -0.85862 48 ILE 85 ALA 101 -0.62298 49 ILE 85 LYS 102 -0.34200 50 PHE 89 HIS 98 -0.43173 51 ASP 90 LEU 97 -0.67450 52 ILE 91 GLY 95 -0.46150 53 ILE 91 ILE 96 -0.43888 54 ASP 92 ASP 94 -1.01085 55 ILE 96 ILE 114 -0.32567 56 LEU 97 THR 113 -0.49938 57 HIS 98 ILE 112 -0.55434 58 VAL 99 LYS 111 -0.47900 59 SER 100 GLU 109 -0.46042 60 SER 100 GLN 110 -0.47942 61 ALA 101 LYS 108 -0.35643 62 LYS 102 GLY 107 -0.61783 63 LYS 102 LYS 108 -0.31739 64 ASP 103 ASN 105 -0.74673 65 LYS 115 SER 117 -0.98551 66 LEU 120 GLU 124 -0.48274 67 ASN 121 ASP 123 -1.24079 68 ASN 121 GLU 124 -0.90167 69 GLU 122 GLU 124 -2.32048 70 GLU 122 ILE 125 -0.49747 71 ASP 123 ILE 125 -0.71162 72 ASP 123 GLN 126 -0.30669 73 GLU 124 GLN 126 -1.03396 74 GLU 124 LYS 127 -0.58103 75 ILE 125 LYS 127 -1.89122 76 ILE 125 MET 128 -0.44168 77 GLN 126 MET 128 -1.63884 78 GLN 126 VAL 129 -0.85222 79 LYS 127 VAL 129 -1.26636 80 LYS 127 ARG 130 -0.51999 81 MET 128 ARG 130 -0.82116 82 MET 128 ASP 131 -0.45183 83 VAL 129 ASP 131 -1.02736 84 ASP 131 GLU 133 -1.07881 85 ASP 131 ALA 134 -0.39293 86 ALA 132 ALA 134 -0.86357 87 ALA 132 ASN 135 -0.85303 88 GLU 133 ASN 135 -2.63062 89 ASN 135 GLU 137 -0.94271 90 ASN 135 ALA 138 -0.40724 91 ALA 136 ALA 138 -1.10268 92 ALA 136 ASP 139 -0.61463 93 GLU 137 ASP 139 -2.84787 94 GLU 137 ARG 140 -0.83886 95 ALA 138 ARG 140 -1.25545 96 ALA 138 LYS 141 -0.64267 97 ASP 139 LYS 141 -1.19518 98 ARG 140 PHE 142 -0.50489 99 ARG 140 GLU 143 -0.35422 100 LYS 141 GLU 143 -1.30711 101 LYS 141 GLU 144 -0.43279 102 PHE 142 GLU 144 -0.92063 103 PHE 142 LEU 145 -0.44431 104 GLU 143 LEU 145 -2.19782 105 GLU 143 VAL 146 -0.48553 106 GLU 144 VAL 146 -0.64668 107 GLU 144 GLN 147 -0.34916 108 LEU 145 GLN 147 -1.12608 109 VAL 146 THR 148 -0.55917 110 VAL 146 ARG 149 -0.35037 111 GLN 147 ARG 149 -0.98843 112 GLN 147 ASN 150 -0.45138 113 THR 148 ASN 150 -0.97445 114 THR 148 GLN 151 -0.32495 115 ARG 149 GLN 151 -2.13206 116 ARG 149 GLY 152 -0.64177 117 ASN 150 GLY 152 -1.06884 118 ASN 150 ASP 153 -0.32908 119 GLN 151 ASP 153 -1.10470 120 GLN 151 HIS 154 -0.53350 121 GLY 152 HIS 154 -2.14216 122 GLY 152 LEU 155 -0.77250 123 ASP 153 LEU 155 -1.22940 124 ASP 153 LEU 156 -0.53335 125 HIS 154 LEU 156 -1.00854 126 HIS 154 HIS 157 -0.48600 127 LEU 155 HIS 157 -0.90936 128 LEU 155 SER 158 -0.52369 129 LEU 156 SER 158 -1.07660 130 LEU 156 THR 159 -0.60397 131 HIS 157 THR 159 -0.97475 132 SER 158 LYS 161 -0.30629 133 THR 159 LYS 161 -1.05531 134 THR 159 GLN 162 -0.31054 135 ARG 160 GLN 162 -0.54299 136 LYS 161 VAL 163 -1.61140 137 LYS 161 GLU 164 -0.30810 138 VAL 163 GLU 165 -0.86701 139 VAL 163 ALA 166 -0.44406 140 GLU 164 ALA 166 -1.93455 141 ALA 166 ASP 168 -1.08500 142 ALA 166 LYS 169 -0.49922 143 GLY 167 LYS 169 -0.74902 144 PRO 171 ASP 173 -1.27621 145 PRO 171 ASP 174 -0.63079 146 ALA 172 ASP 174 -1.32552 147 ALA 172 LYS 175 -0.44893 148 ASP 173 LYS 175 -0.85167 149 ASP 174 THR 176 -0.79721 150 LYS 175 ALA 177 -0.77139 151 LYS 175 ILE 178 -0.36436 152 THR 176 ILE 178 -0.94874 153 THR 176 GLU 179 -0.38340 154 ALA 177 GLU 179 -0.98048 155 ALA 177 SER 180 -0.59908 156 ILE 178 SER 180 -1.60719 157 ILE 178 ALA 181 -0.64901 158 GLU 179 ALA 181 -0.98156 159 GLU 179 LEU 182 -0.39741 160 SER 180 LEU 182 -0.98545 161 SER 180 THR 183 -0.38613 162 ALA 181 THR 183 -1.07849 163 ALA 181 ALA 184 -0.46464 164 LEU 182 ALA 184 -1.15193 165 LEU 182 LEU 185 -0.50447 166 THR 183 LEU 185 -1.17570 167 THR 183 GLU 186 -0.44649 168 ALA 184 GLU 186 -1.18326 169 ALA 184 THR 187 -0.53145 170 LEU 185 THR 187 -1.22793 171 LEU 185 ALA 188 -0.49841 172 GLU 186 ALA 188 -1.02341 173 GLU 186 LEU 189 -0.36107 174 THR 187 LEU 189 -1.15003 175 ALA 188 LYS 190 -0.81034 176 ASP 193 ALA 195 -1.06407 177 ASP 193 ALA 196 -0.40243 178 LYS 194 ALA 196 -1.03779 179 LYS 194 ILE 197 -0.58881 180 ALA 195 ILE 197 -1.49747 181 ALA 195 GLU 198 -0.83906 182 ALA 196 GLU 198 -1.37427 183 ALA 196 ALA 199 -0.34668 184 ILE 197 ALA 199 -0.67404 185 ILE 197 LYS 200 -0.30790 186 GLU 198 LYS 200 -0.84543 187 GLU 198 MET 201 -0.36407 188 ALA 199 MET 201 -1.07100 189 ALA 199 GLN 202 -0.56809 190 LYS 200 GLN 202 -2.52593 191 LYS 200 GLU 203 -0.70693 192 MET 201 GLU 203 -1.15033 193 MET 201 LEU 204 -0.47477 194 GLN 202 LEU 204 -1.24836 195 GLN 202 ALA 205 -0.58371 196 GLU 203 ALA 205 -1.16062 197 GLU 203 GLN 206 -0.38105 198 LEU 204 GLN 206 -1.01711 199 LEU 204 VAL 207 -0.43247 200 ALA 205 VAL 207 -0.74366 201 SER 208 LYS 210 -0.88939 202 SER 208 LEU 211 -0.32577 203 GLN 209 LEU 211 -0.74329 204 GLN 209 MET 212 -0.33678 205 LYS 210 MET 212 -1.29207 206 LYS 210 GLU 213 -0.49287 207 LEU 211 GLU 213 -1.22880 208 LEU 211 ILE 214 -0.66232 209 MET 212 ILE 214 -1.27792 210 MET 212 ALA 215 -0.54053 211 GLU 213 ALA 215 -0.86811 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.59299 2 VAL 7 THR 29 -0.67426 3 PRO 9 LYS 27 -0.40189 4 LEU 10 ALA 26 -0.48483 5 LEU 10 GLY 56 -0.30292 6 SER 11 ILE 25 -0.73017 7 SER 11 GLN 55 -0.97131 8 LEU 12 THR 23 -0.44193 9 LEU 12 LEU 54 -0.58116 10 GLY 13 THR 22 -0.33002 11 GLY 13 VAL 53 -0.51023 12 ILE 14 MET 21 -0.37805 13 GLU 15 VAL 20 -0.83943 14 THR 16 GLY 18 -1.70213 15 VAL 20 ARG 60 -0.66903 16 ALA 26 ASN 28 -0.55910 17 PRO 32 ILE 91 -0.37506 18 THR 33 ASP 90 -0.48836 19 LYS 34 PHE 89 -0.41848 20 HIS 35 THR 88 -0.44093 21 SER 36 VAL 87 -0.48966 22 PHE 39 ARG 219 -0.87956 23 ALA 42 ARG 80 -0.38963 24 GLU 43 ASN 45 -0.56342 25 GLU 43 PRO 79 -1.06065 26 ASP 44 ALA 78 -0.31178 27 SER 47 GLY 74 -0.40852 28 ALA 48 LEU 72 -0.43811 29 VAL 49 THR 223 -0.83563 30 SER 50 PHE 70 -0.63659 31 ILE 51 GLN 69 -0.75541 32 HIS 52 GLY 68 -0.63212 33 VAL 53 SER 66 -0.99852 34 LEU 54 LYS 65 -0.60138 35 GLN 55 ASN 64 -0.30101 36 ARG 60 ALA 62 -1.05238 37 ALA 61 ASP 63 -0.85862 38 ILE 85 ALA 101 -0.62298 39 PHE 89 HIS 98 -0.43173 40 ASP 90 LEU 97 -0.67450 41 ILE 91 GLY 95 -0.46150 42 ASP 92 ASP 94 -1.01085 43 ILE 96 ILE 114 -0.32567 44 LEU 97 THR 113 -0.49938 45 HIS 98 ILE 112 -0.55434 46 VAL 99 LYS 111 -0.47900 47 SER 100 GLN 110 -0.47942 48 ALA 101 LYS 108 -0.35643 49 LYS 102 GLY 107 -0.61783 50 ASP 103 ASN 105 -0.74673 51 LYS 115 SER 117 -0.98551 52 LEU 120 GLU 124 -0.48274 53 ASN 121 ASP 123 -1.24079 54 ASN 121 GLU 124 -0.90167 55 GLU 122 GLU 124 -2.32048 56 GLU 122 ILE 125 -0.49747 57 ASP 123 ILE 125 -0.71162 58 ASP 123 GLN 126 -0.30669 59 GLU 124 GLN 126 -1.03396 60 GLU 124 LYS 127 -0.58103 61 ILE 125 LYS 127 -1.89122 62 ILE 125 MET 128 -0.44168 63 GLN 126 MET 128 -1.63884 64 GLN 126 VAL 129 -0.85222 65 LYS 127 VAL 129 -1.26636 66 LYS 127 ARG 130 -0.51999 67 MET 128 ARG 130 -0.82116 68 MET 128 ASP 131 -0.45183 69 VAL 129 ASP 131 -1.02736 70 ASP 131 GLU 133 -1.07881 71 ASP 131 ALA 134 -0.39293 72 ALA 132 ALA 134 -0.86357 73 ALA 132 ASN 135 -0.85303 74 GLU 133 ASN 135 -2.63062 75 ASN 135 GLU 137 -0.94271 76 ASN 135 ALA 138 -0.40724 77 ALA 136 ALA 138 -1.10268 78 ALA 136 ASP 139 -0.61463 79 GLU 137 ASP 139 -2.84787 80 GLU 137 ARG 140 -0.83886 81 ALA 138 ARG 140 -1.25545 82 ALA 138 LYS 141 -0.64267 83 ASP 139 LYS 141 -1.19518 84 ARG 140 PHE 142 -0.50489 85 ARG 140 GLU 143 -0.35422 86 LYS 141 GLU 143 -1.30711 87 LYS 141 GLU 144 -0.43279 88 PHE 142 GLU 144 -0.92063 89 PHE 142 LEU 145 -0.44431 90 GLU 143 LEU 145 -2.19782 91 GLU 143 VAL 146 -0.48553 92 GLU 144 VAL 146 -0.64668 93 GLU 144 GLN 147 -0.34916 94 LEU 145 GLN 147 -1.12608 95 VAL 146 THR 148 -0.55917 96 VAL 146 ARG 149 -0.35037 97 GLN 147 ARG 149 -0.98843 98 GLN 147 ASN 150 -0.45138 99 THR 148 ASN 150 -0.97445 100 THR 148 GLN 151 -0.32495 101 ARG 149 GLN 151 -2.13206 102 ARG 149 GLY 152 -0.64177 103 ASN 150 GLY 152 -1.06884 104 ASN 150 ASP 153 -0.32908 105 GLN 151 ASP 153 -1.10470 106 GLN 151 HIS 154 -0.53350 107 GLY 152 HIS 154 -2.14216 108 GLY 152 LEU 155 -0.77250 109 ASP 153 LEU 155 -1.22940 110 ASP 153 LEU 156 -0.53335 111 HIS 154 LEU 156 -1.00854 112 HIS 154 HIS 157 -0.48600 113 LEU 155 HIS 157 -0.90936 114 LEU 155 SER 158 -0.52369 115 LEU 156 SER 158 -1.07660 116 LEU 156 THR 159 -0.60397 117 HIS 157 THR 159 -0.97475 118 SER 158 LYS 161 -0.30629 119 THR 159 LYS 161 -1.05531 120 THR 159 GLN 162 -0.31054 121 ARG 160 GLN 162 -0.54299 122 LYS 161 VAL 163 -1.61140 123 LYS 161 GLU 164 -0.30810 124 VAL 163 GLU 165 -0.86701 125 VAL 163 ALA 166 -0.44406 126 GLU 164 ALA 166 -1.93455 127 ALA 166 ASP 168 -1.08500 128 ALA 166 LYS 169 -0.49922 129 GLY 167 LYS 169 -0.74902 130 PRO 171 ASP 173 -1.27621 131 PRO 171 ASP 174 -0.63079 132 ALA 172 ASP 174 -1.32552 133 ALA 172 LYS 175 -0.44893 134 ASP 173 LYS 175 -0.85167 135 ASP 174 THR 176 -0.79721 136 LYS 175 ALA 177 -0.77139 137 LYS 175 ILE 178 -0.36436 138 THR 176 ILE 178 -0.94874 139 THR 176 GLU 179 -0.38340 140 ALA 177 GLU 179 -0.98048 141 ALA 177 SER 180 -0.59908 142 ILE 178 SER 180 -1.60719 143 ILE 178 ALA 181 -0.64901 144 GLU 179 ALA 181 -0.98156 145 GLU 179 LEU 182 -0.39741 146 SER 180 LEU 182 -0.98545 147 SER 180 THR 183 -0.38613 148 ALA 181 THR 183 -1.07849 149 ALA 181 ALA 184 -0.46464 150 LEU 182 ALA 184 -1.15193 151 LEU 182 LEU 185 -0.50447 152 THR 183 LEU 185 -1.17570 153 THR 183 GLU 186 -0.44649 154 ALA 184 GLU 186 -1.18326 155 ALA 184 THR 187 -0.53145 156 LEU 185 THR 187 -1.22793 157 LEU 185 ALA 188 -0.49841 158 GLU 186 ALA 188 -1.02341 159 GLU 186 LEU 189 -0.36107 160 THR 187 LEU 189 -1.15003 161 ALA 188 LYS 190 -0.81034 162 ASP 193 ALA 195 -1.06407 163 ASP 193 ALA 196 -0.40243 164 LYS 194 ALA 196 -1.03779 165 LYS 194 ILE 197 -0.58881 166 ALA 195 ILE 197 -1.49747 167 ALA 195 GLU 198 -0.83906 168 ALA 196 GLU 198 -1.37427 169 ALA 196 ALA 199 -0.34668 170 ILE 197 ALA 199 -0.67404 171 ILE 197 LYS 200 -0.30790 172 GLU 198 LYS 200 -0.84543 173 GLU 198 MET 201 -0.36407 174 ALA 199 MET 201 -1.07100 175 ALA 199 GLN 202 -0.56809 176 LYS 200 GLN 202 -2.52593 177 LYS 200 GLU 203 -0.70693 178 MET 201 GLU 203 -1.15033 179 MET 201 LEU 204 -0.47477 180 GLN 202 LEU 204 -1.24836 181 GLN 202 ALA 205 -0.58371 182 GLU 203 ALA 205 -1.16062 183 GLU 203 GLN 206 -0.38105 184 LEU 204 GLN 206 -1.01711 185 LEU 204 VAL 207 -0.43247 186 ALA 205 VAL 207 -0.74366 187 SER 208 LYS 210 -0.88939 188 SER 208 LEU 211 -0.32577 189 GLN 209 LEU 211 -0.74329 190 GLN 209 MET 212 -0.33678 191 LYS 210 MET 212 -1.29207 192 LYS 210 GLU 213 -0.49287 193 LEU 211 GLU 213 -1.22880 194 LEU 211 ILE 214 -0.66232 195 MET 212 ILE 214 -1.27792 196 MET 212 ALA 215 -0.54053 197 GLU 213 ALA 215 -0.86811 Helix 1 121 132 Helix 2 135 142 Helix 3 145 160 Helix 4 174 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 52 55 66 63 antiparallel beta 8 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 143 helix 146 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.447396815047887 1 roznica 0.446418138645381 1 roznica 0.445376275506519 1 roznica 0.444274492294995 1 roznica 0.443116130760942 1 roznica 0.441904585488934 1 roznica 0.440643282261234 1 roznica 0.439335657223964 1 roznica 0.437985137024171 1 roznica 0.436595120114195 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 ARG 58 56 VAL 20 LYS 59 57 VAL 20 ARG 60 58 THR 23 ILE 25 59 ALA 26 ASN 28 60 LYS 27 THR 29 61 THR 30 PRO 32 62 ILE 31 ILE 91 63 ILE 31 ASP 92 64 PRO 32 ASP 90 65 PRO 32 ILE 91 66 THR 33 PHE 89 67 THR 33 ASP 90 68 LYS 34 THR 88 69 LYS 34 PHE 89 70 HIS 35 VAL 87 71 HIS 35 THR 88 72 SER 36 GLU 86 73 SER 36 VAL 87 74 GLN 37 GLU 86 75 VAL 38 ASN 218 76 PHE 39 PRO 83 77 PHE 39 GLN 84 78 PHE 39 ASN 218 79 PHE 39 ARG 219 80 PHE 39 LEU 220 81 SER 40 ALA 42 82 SER 40 ARG 80 83 SER 40 GLY 81 84 SER 40 MET 82 85 SER 40 PRO 83 86 SER 40 ARG 219 87 SER 40 LEU 220 88 THR 41 GLU 43 89 THR 41 ARG 80 90 THR 41 LEU 220 91 THR 41 LEU 221 92 ALA 42 PRO 79 93 ALA 42 ARG 80 94 GLU 43 ASN 45 95 GLU 43 PRO 79 96 GLU 43 ARG 80 97 ASP 44 GLN 46 98 ASP 44 PRO 77 99 ASP 44 ALA 78 100 ASP 44 PRO 79 101 ASN 45 SER 47 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 ASN 105 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 SER 106 LYS 108 188 ILE 114 ALA 116 189 ILE 114 SER 117 190 LYS 115 SER 117 191 ALA 116 SER 118 192 LEU 120 GLU 122 193 LEU 120 ASP 123 194 LEU 120 GLU 124 195 ASN 121 ASP 123 196 ASN 121 GLU 124 197 ASN 121 ILE 125 198 GLU 122 GLU 124 199 GLU 122 ILE 125 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 ALA 134 ALA 136 225 ASN 135 GLU 137 226 ASN 135 ALA 138 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 ALA 136 ARG 140 230 GLU 137 ASP 139 231 GLU 137 ARG 140 232 GLU 137 LYS 141 233 ALA 138 ARG 140 234 ALA 138 LYS 141 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 143 GLN 147 246 GLU 144 VAL 146 247 GLU 144 GLN 147 248 LEU 145 GLN 147 249 LEU 145 THR 148 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 173 300 LEU 170 ASP 174 301 PRO 171 ASP 173 302 PRO 171 ASP 174 303 PRO 171 LYS 175 304 ALA 172 ASP 174 305 ALA 172 LYS 175 306 ASP 173 LYS 175 307 ASP 173 THR 176 308 ASP 174 THR 176 309 ASP 174 ALA 177 310 LYS 175 ALA 177 311 LYS 175 ILE 178 312 THR 176 ILE 178 313 THR 176 GLU 179 314 ALA 177 GLU 179 315 ALA 177 SER 180 316 ALA 177 ALA 181 317 ILE 178 SER 180 318 ILE 178 ALA 181 319 ILE 178 LEU 182 320 GLU 179 ALA 181 321 GLU 179 LEU 182 322 SER 180 LEU 182 323 SER 180 THR 183 324 ALA 181 THR 183 325 ALA 181 ALA 184 326 LEU 182 ALA 184 327 LEU 182 LEU 185 328 THR 183 LEU 185 329 THR 183 GLU 186 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 ASP 193 ILE 197 346 LYS 194 ALA 196 347 LYS 194 ILE 197 348 LYS 194 GLU 198 349 ALA 195 ILE 197 350 ALA 195 GLU 198 351 ALA 195 ALA 199 352 ALA 196 GLU 198 353 ALA 196 ALA 199 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 GLU 198 LYS 200 357 GLU 198 MET 201 358 ALA 199 MET 201 359 ALA 199 GLN 202 360 LYS 200 GLN 202 361 LYS 200 GLU 203 362 LYS 200 LEU 204 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLU 203 ALA 205 369 GLU 203 GLN 206 370 LEU 204 GLN 206 371 LEU 204 VAL 207 372 ALA 205 VAL 207 373 ALA 205 SER 208 374 GLN 206 SER 208 375 VAL 207 GLN 209 376 SER 208 LYS 210 377 SER 208 LEU 211 378 GLN 209 LEU 211 379 GLN 209 MET 212 380 LYS 210 MET 212 381 LYS 210 GLU 213 382 LYS 210 ILE 214 383 LEU 211 GLU 213 384 LEU 211 ILE 214 385 LEU 211 ALA 215 386 MET 212 ILE 214 387 MET 212 ALA 215 388 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -214.595287171436 VDW energy between peptide-group centers: -357.581941991709 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.60193 2 VAL 7 ASN 28 -0.63677 3 VAL 7 THR 29 -0.67129 4 THR 8 LYS 27 -0.30085 5 PRO 9 LYS 27 -0.40197 6 LEU 10 ALA 26 -0.48051 7 LEU 10 GLN 55 -0.50602 8 LEU 10 GLY 56 -0.30357 9 SER 11 ILE 25 -0.72530 10 SER 11 GLN 55 -0.97000 11 LEU 12 THR 23 -0.44319 12 LEU 12 LEU 24 -0.38000 13 LEU 12 LEU 54 -0.58905 14 GLY 13 THR 22 -0.33149 15 GLY 13 VAL 53 -0.50953 16 ILE 14 MET 21 -0.37580 17 GLU 15 GLY 19 -0.54883 18 GLU 15 VAL 20 -0.84956 19 THR 16 GLY 18 -1.69723 20 GLY 19 ARG 60 -0.64825 21 VAL 20 LYS 59 -0.48482 22 VAL 20 ARG 60 -0.67199 23 ALA 26 ASN 28 -0.56338 24 PRO 32 ILE 91 -0.37409 25 THR 33 ASP 90 -0.48966 26 LYS 34 THR 88 -0.31753 27 LYS 34 PHE 89 -0.42374 28 HIS 35 THR 88 -0.44294 29 SER 36 VAL 87 -0.48540 30 PHE 39 ARG 219 -0.88708 31 THR 41 ARG 80 -0.31277 32 ALA 42 ARG 80 -0.37244 33 GLU 43 ASN 45 -0.57364 34 GLU 43 PRO 79 -0.99615 35 ASP 44 ALA 78 -0.31174 36 SER 47 ASP 73 -0.32494 37 SER 47 GLY 74 -0.40431 38 ALA 48 LEU 72 -0.43456 39 VAL 49 THR 223 -0.82791 40 SER 50 PHE 70 -0.63970 41 ILE 51 GLN 69 -0.75864 42 HIS 52 GLY 68 -0.63401 43 VAL 53 SER 66 -1.00014 44 LEU 54 ASN 64 -0.35878 45 LEU 54 LYS 65 -0.60528 46 GLN 55 ASN 64 -0.30109 47 ARG 60 ALA 62 -1.04910 48 ALA 61 ASP 63 -0.86344 49 ILE 85 ALA 101 -0.61180 50 ILE 85 LYS 102 -0.33882 51 PHE 89 HIS 98 -0.43400 52 ASP 90 LEU 97 -0.67343 53 ILE 91 GLY 95 -0.46279 54 ILE 91 ILE 96 -0.43914 55 ASP 92 ASP 94 -1.00615 56 ILE 96 ILE 114 -0.32949 57 LEU 97 THR 113 -0.49823 58 HIS 98 ILE 112 -0.55867 59 VAL 99 LYS 111 -0.47817 60 SER 100 GLU 109 -0.45141 61 SER 100 GLN 110 -0.48779 62 ALA 101 LYS 108 -0.35489 63 LYS 102 GLY 107 -0.61895 64 LYS 102 LYS 108 -0.31746 65 ASP 103 ASN 105 -0.72556 66 LYS 115 SER 117 -0.96976 67 LEU 120 GLU 124 -0.47223 68 ASN 121 ASP 123 -1.20966 69 ASN 121 GLU 124 -0.84400 70 GLU 122 GLU 124 -2.16037 71 GLU 122 ILE 125 -0.49206 72 ASP 123 ILE 125 -0.73657 73 ASP 123 GLN 126 -0.32027 74 GLU 124 GLN 126 -1.09410 75 GLU 124 LYS 127 -0.58444 76 ILE 125 LYS 127 -1.83979 77 ILE 125 MET 128 -0.44748 78 GLN 126 MET 128 -1.60579 79 GLN 126 VAL 129 -0.83710 80 LYS 127 VAL 129 -1.32809 81 LYS 127 ARG 130 -0.53050 82 MET 128 ARG 130 -0.83311 83 MET 128 ASP 131 -0.45010 84 VAL 129 ASP 131 -1.02521 85 ASP 131 GLU 133 -1.13885 86 ASP 131 ALA 134 -0.40404 87 ALA 132 ALA 134 -0.88621 88 ALA 132 ASN 135 -0.81767 89 GLU 133 ASN 135 -2.40179 90 ASN 135 GLU 137 -0.97778 91 ASN 135 ALA 138 -0.41794 92 ALA 136 ALA 138 -1.11216 93 ALA 136 ASP 139 -0.61760 94 GLU 137 ASP 139 -2.68791 95 GLU 137 ARG 140 -0.81765 96 ALA 138 ARG 140 -1.27396 97 ALA 138 LYS 141 -0.63877 98 ASP 139 LYS 141 -1.18501 99 ARG 140 PHE 142 -0.51986 100 ARG 140 GLU 143 -0.36534 101 LYS 141 GLU 143 -1.34481 102 LYS 141 GLU 144 -0.43272 103 PHE 142 GLU 144 -0.91764 104 PHE 142 LEU 145 -0.44295 105 GLU 143 LEU 145 -2.07108 106 GLU 143 VAL 146 -0.47538 107 GLU 144 VAL 146 -0.66130 108 GLU 144 GLN 147 -0.34974 109 LEU 145 GLN 147 -1.11450 110 VAL 146 THR 148 -0.57090 111 VAL 146 ARG 149 -0.36053 112 GLN 147 ARG 149 -1.02321 113 GLN 147 ASN 150 -0.45635 114 THR 148 ASN 150 -0.97609 115 THR 148 GLN 151 -0.32904 116 ARG 149 GLN 151 -2.04239 117 ARG 149 GLY 152 -0.62882 118 ASN 150 GLY 152 -1.07933 119 ASN 150 ASP 153 -0.33294 120 GLN 151 ASP 153 -1.10849 121 GLN 151 HIS 154 -0.53673 122 GLY 152 HIS 154 -2.09968 123 GLY 152 LEU 155 -0.76898 124 ASP 153 LEU 155 -1.22497 125 ASP 153 LEU 156 -0.53027 126 HIS 154 LEU 156 -1.00766 127 HIS 154 HIS 157 -0.48972 128 LEU 155 HIS 157 -0.91445 129 LEU 155 SER 158 -0.52463 130 LEU 156 SER 158 -1.06811 131 LEU 156 THR 159 -0.59397 132 HIS 157 THR 159 -0.98026 133 SER 158 LYS 161 -0.31748 134 THR 159 LYS 161 -1.08747 135 THR 159 GLN 162 -0.31256 136 ARG 160 GLN 162 -0.55134 137 LYS 161 VAL 163 -1.51622 138 LYS 161 GLU 164 -0.31013 139 VAL 163 GLU 165 -0.90128 140 VAL 163 ALA 166 -0.45019 141 GLU 164 ALA 166 -1.89200 142 ALA 166 ASP 168 -1.06729 143 ALA 166 LYS 169 -0.48947 144 GLY 167 LYS 169 -0.73876 145 PRO 171 ASP 173 -1.26982 146 PRO 171 ASP 174 -0.62870 147 ALA 172 ASP 174 -1.32173 148 ALA 172 LYS 175 -0.45048 149 ASP 173 LYS 175 -0.85434 150 ASP 174 THR 176 -0.79776 151 LYS 175 ALA 177 -0.77035 152 LYS 175 ILE 178 -0.36550 153 THR 176 ILE 178 -0.94404 154 THR 176 GLU 179 -0.38442 155 ALA 177 GLU 179 -0.98826 156 ALA 177 SER 180 -0.59559 157 ILE 178 SER 180 -1.57806 158 ILE 178 ALA 181 -0.64939 159 GLU 179 ALA 181 -0.99007 160 GLU 179 LEU 182 -0.39836 161 SER 180 LEU 182 -0.98963 162 SER 180 THR 183 -0.38665 163 ALA 181 THR 183 -1.06789 164 ALA 181 ALA 184 -0.46268 165 LEU 182 ALA 184 -1.15430 166 LEU 182 LEU 185 -0.50379 167 THR 183 LEU 185 -1.17307 168 THR 183 GLU 186 -0.44430 169 ALA 184 GLU 186 -1.16674 170 ALA 184 THR 187 -0.53371 171 LEU 185 THR 187 -1.23739 172 LEU 185 ALA 188 -0.50099 173 GLU 186 ALA 188 -1.02451 174 GLU 186 LEU 189 -0.35991 175 THR 187 LEU 189 -1.14335 176 ALA 188 LYS 190 -0.79779 177 ASP 193 ALA 195 -1.06560 178 ASP 193 ALA 196 -0.40477 179 LYS 194 ALA 196 -1.04481 180 LYS 194 ILE 197 -0.59033 181 ALA 195 ILE 197 -1.49050 182 ALA 195 GLU 198 -0.83280 183 ALA 196 GLU 198 -1.36994 184 ALA 196 ALA 199 -0.34731 185 ILE 197 ALA 199 -0.67320 186 ILE 197 LYS 200 -0.31375 187 GLU 198 LYS 200 -0.87585 188 GLU 198 MET 201 -0.36705 189 ALA 199 MET 201 -1.04504 190 ALA 199 GLN 202 -0.56063 191 LYS 200 GLN 202 -2.43360 192 LYS 200 GLU 203 -0.69328 193 MET 201 GLU 203 -1.14500 194 MET 201 LEU 204 -0.47676 195 GLN 202 LEU 204 -1.24984 196 GLN 202 ALA 205 -0.59230 197 GLU 203 ALA 205 -1.17715 198 GLU 203 GLN 206 -0.38320 199 LEU 204 GLN 206 -1.00890 200 LEU 204 VAL 207 -0.43234 201 ALA 205 VAL 207 -0.74149 202 SER 208 LYS 210 -0.89040 203 SER 208 LEU 211 -0.32871 204 GLN 209 LEU 211 -0.75282 205 GLN 209 MET 212 -0.33799 206 LYS 210 MET 212 -1.29439 207 LYS 210 GLU 213 -0.49083 208 LEU 211 GLU 213 -1.22168 209 LEU 211 ILE 214 -0.65622 210 MET 212 ILE 214 -1.27977 211 MET 212 ALA 215 -0.54196 212 GLU 213 ALA 215 -0.87601 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.60193 2 VAL 7 THR 29 -0.67129 3 PRO 9 LYS 27 -0.40197 4 LEU 10 ALA 26 -0.48051 5 LEU 10 GLY 56 -0.30357 6 SER 11 ILE 25 -0.72530 7 SER 11 GLN 55 -0.97000 8 LEU 12 THR 23 -0.44319 9 LEU 12 LEU 54 -0.58905 10 GLY 13 THR 22 -0.33149 11 GLY 13 VAL 53 -0.50953 12 ILE 14 MET 21 -0.37580 13 GLU 15 VAL 20 -0.84956 14 THR 16 GLY 18 -1.69723 15 VAL 20 ARG 60 -0.67199 16 ALA 26 ASN 28 -0.56338 17 PRO 32 ILE 91 -0.37409 18 THR 33 ASP 90 -0.48966 19 LYS 34 PHE 89 -0.42374 20 HIS 35 THR 88 -0.44294 21 SER 36 VAL 87 -0.48540 22 PHE 39 ARG 219 -0.88708 23 ALA 42 ARG 80 -0.37244 24 GLU 43 ASN 45 -0.57364 25 GLU 43 PRO 79 -0.99615 26 ASP 44 ALA 78 -0.31174 27 SER 47 GLY 74 -0.40431 28 ALA 48 LEU 72 -0.43456 29 VAL 49 THR 223 -0.82791 30 SER 50 PHE 70 -0.63970 31 ILE 51 GLN 69 -0.75864 32 HIS 52 GLY 68 -0.63401 33 VAL 53 SER 66 -1.00014 34 LEU 54 LYS 65 -0.60528 35 GLN 55 ASN 64 -0.30109 36 ARG 60 ALA 62 -1.04910 37 ALA 61 ASP 63 -0.86344 38 ILE 85 ALA 101 -0.61180 39 PHE 89 HIS 98 -0.43400 40 ASP 90 LEU 97 -0.67343 41 ILE 91 GLY 95 -0.46279 42 ASP 92 ASP 94 -1.00615 43 ILE 96 ILE 114 -0.32949 44 LEU 97 THR 113 -0.49823 45 HIS 98 ILE 112 -0.55867 46 VAL 99 LYS 111 -0.47817 47 SER 100 GLN 110 -0.48779 48 ALA 101 LYS 108 -0.35489 49 LYS 102 GLY 107 -0.61895 50 ASP 103 ASN 105 -0.72556 51 LYS 115 SER 117 -0.96976 52 LEU 120 GLU 124 -0.47223 53 ASN 121 ASP 123 -1.20966 54 ASN 121 GLU 124 -0.84400 55 GLU 122 GLU 124 -2.16037 56 GLU 122 ILE 125 -0.49206 57 ASP 123 ILE 125 -0.73657 58 ASP 123 GLN 126 -0.32027 59 GLU 124 GLN 126 -1.09410 60 GLU 124 LYS 127 -0.58444 61 ILE 125 LYS 127 -1.83979 62 ILE 125 MET 128 -0.44748 63 GLN 126 MET 128 -1.60579 64 GLN 126 VAL 129 -0.83710 65 LYS 127 VAL 129 -1.32809 66 LYS 127 ARG 130 -0.53050 67 MET 128 ARG 130 -0.83311 68 MET 128 ASP 131 -0.45010 69 VAL 129 ASP 131 -1.02521 70 ASP 131 GLU 133 -1.13885 71 ASP 131 ALA 134 -0.40404 72 ALA 132 ALA 134 -0.88621 73 ALA 132 ASN 135 -0.81767 74 GLU 133 ASN 135 -2.40179 75 ASN 135 GLU 137 -0.97778 76 ASN 135 ALA 138 -0.41794 77 ALA 136 ALA 138 -1.11216 78 ALA 136 ASP 139 -0.61760 79 GLU 137 ASP 139 -2.68791 80 GLU 137 ARG 140 -0.81765 81 ALA 138 ARG 140 -1.27396 82 ALA 138 LYS 141 -0.63877 83 ASP 139 LYS 141 -1.18501 84 ARG 140 PHE 142 -0.51986 85 ARG 140 GLU 143 -0.36534 86 LYS 141 GLU 143 -1.34481 87 LYS 141 GLU 144 -0.43272 88 PHE 142 GLU 144 -0.91764 89 PHE 142 LEU 145 -0.44295 90 GLU 143 LEU 145 -2.07108 91 GLU 143 VAL 146 -0.47538 92 GLU 144 VAL 146 -0.66130 93 GLU 144 GLN 147 -0.34974 94 LEU 145 GLN 147 -1.11450 95 VAL 146 THR 148 -0.57090 96 VAL 146 ARG 149 -0.36053 97 GLN 147 ARG 149 -1.02321 98 GLN 147 ASN 150 -0.45635 99 THR 148 ASN 150 -0.97609 100 THR 148 GLN 151 -0.32904 101 ARG 149 GLN 151 -2.04239 102 ARG 149 GLY 152 -0.62882 103 ASN 150 GLY 152 -1.07933 104 ASN 150 ASP 153 -0.33294 105 GLN 151 ASP 153 -1.10849 106 GLN 151 HIS 154 -0.53673 107 GLY 152 HIS 154 -2.09968 108 GLY 152 LEU 155 -0.76898 109 ASP 153 LEU 155 -1.22497 110 ASP 153 LEU 156 -0.53027 111 HIS 154 LEU 156 -1.00766 112 HIS 154 HIS 157 -0.48972 113 LEU 155 HIS 157 -0.91445 114 LEU 155 SER 158 -0.52463 115 LEU 156 SER 158 -1.06811 116 LEU 156 THR 159 -0.59397 117 HIS 157 THR 159 -0.98026 118 SER 158 LYS 161 -0.31748 119 THR 159 LYS 161 -1.08747 120 THR 159 GLN 162 -0.31256 121 ARG 160 GLN 162 -0.55134 122 LYS 161 VAL 163 -1.51622 123 LYS 161 GLU 164 -0.31013 124 VAL 163 GLU 165 -0.90128 125 VAL 163 ALA 166 -0.45019 126 GLU 164 ALA 166 -1.89200 127 ALA 166 ASP 168 -1.06729 128 ALA 166 LYS 169 -0.48947 129 GLY 167 LYS 169 -0.73876 130 PRO 171 ASP 173 -1.26982 131 PRO 171 ASP 174 -0.62870 132 ALA 172 ASP 174 -1.32173 133 ALA 172 LYS 175 -0.45048 134 ASP 173 LYS 175 -0.85434 135 ASP 174 THR 176 -0.79776 136 LYS 175 ALA 177 -0.77035 137 LYS 175 ILE 178 -0.36550 138 THR 176 ILE 178 -0.94404 139 THR 176 GLU 179 -0.38442 140 ALA 177 GLU 179 -0.98826 141 ALA 177 SER 180 -0.59559 142 ILE 178 SER 180 -1.57806 143 ILE 178 ALA 181 -0.64939 144 GLU 179 ALA 181 -0.99007 145 GLU 179 LEU 182 -0.39836 146 SER 180 LEU 182 -0.98963 147 SER 180 THR 183 -0.38665 148 ALA 181 THR 183 -1.06789 149 ALA 181 ALA 184 -0.46268 150 LEU 182 ALA 184 -1.15430 151 LEU 182 LEU 185 -0.50379 152 THR 183 LEU 185 -1.17307 153 THR 183 GLU 186 -0.44430 154 ALA 184 GLU 186 -1.16674 155 ALA 184 THR 187 -0.53371 156 LEU 185 THR 187 -1.23739 157 LEU 185 ALA 188 -0.50099 158 GLU 186 ALA 188 -1.02451 159 GLU 186 LEU 189 -0.35991 160 THR 187 LEU 189 -1.14335 161 ALA 188 LYS 190 -0.79779 162 ASP 193 ALA 195 -1.06560 163 ASP 193 ALA 196 -0.40477 164 LYS 194 ALA 196 -1.04481 165 LYS 194 ILE 197 -0.59033 166 ALA 195 ILE 197 -1.49050 167 ALA 195 GLU 198 -0.83280 168 ALA 196 GLU 198 -1.36994 169 ALA 196 ALA 199 -0.34731 170 ILE 197 ALA 199 -0.67320 171 ILE 197 LYS 200 -0.31375 172 GLU 198 LYS 200 -0.87585 173 GLU 198 MET 201 -0.36705 174 ALA 199 MET 201 -1.04504 175 ALA 199 GLN 202 -0.56063 176 LYS 200 GLN 202 -2.43360 177 LYS 200 GLU 203 -0.69328 178 MET 201 GLU 203 -1.14500 179 MET 201 LEU 204 -0.47676 180 GLN 202 LEU 204 -1.24984 181 GLN 202 ALA 205 -0.59230 182 GLU 203 ALA 205 -1.17715 183 GLU 203 GLN 206 -0.38320 184 LEU 204 GLN 206 -1.00890 185 LEU 204 VAL 207 -0.43234 186 ALA 205 VAL 207 -0.74149 187 SER 208 LYS 210 -0.89040 188 SER 208 LEU 211 -0.32871 189 GLN 209 LEU 211 -0.75282 190 GLN 209 MET 212 -0.33799 191 LYS 210 MET 212 -1.29439 192 LYS 210 GLU 213 -0.49083 193 LEU 211 GLU 213 -1.22168 194 LEU 211 ILE 214 -0.65622 195 MET 212 ILE 214 -1.27977 196 MET 212 ALA 215 -0.54196 197 GLU 213 ALA 215 -0.87601 Helix 1 121 132 Helix 2 135 142 Helix 3 145 160 Helix 4 174 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 52 55 66 63 antiparallel beta 8 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 143 helix 146 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.435168777845188 1 roznica 0.433709584390117 1 roznica 0.432220755773407 1 roznica 0.430705419597291 1 roznica 0.429166604168990 1 roznica 0.427607229411620 1 roznica 0.426030099621182 1 roznica 0.424437898016891 1 roznica 0.422833183093609 1 roznica 0.421218386689838 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 PRO 79 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 ASN 45 PRO 77 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 ASN 105 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 SER 106 LYS 108 188 ILE 114 ALA 116 189 ILE 114 SER 117 190 LYS 115 SER 117 191 ALA 116 SER 118 192 LEU 120 GLU 122 193 LEU 120 ASP 123 194 LEU 120 GLU 124 195 ASN 121 ASP 123 196 ASN 121 GLU 124 197 ASN 121 ILE 125 198 GLU 122 GLU 124 199 GLU 122 ILE 125 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 ALA 134 ALA 136 225 ASN 135 GLU 137 226 ASN 135 ALA 138 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 ALA 136 ARG 140 230 GLU 137 ASP 139 231 GLU 137 ARG 140 232 GLU 137 LYS 141 233 ALA 138 ARG 140 234 ALA 138 LYS 141 235 ALA 138 PHE 142 236 ASP 139 LYS 141 237 ASP 139 PHE 142 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 LYS 141 GLU 143 241 LYS 141 GLU 144 242 PHE 142 GLU 144 243 PHE 142 LEU 145 244 GLU 143 LEU 145 245 GLU 143 VAL 146 246 GLU 143 GLN 147 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 LEU 145 GLN 147 250 LEU 145 THR 148 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 ASP 193 ILE 197 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 LYS 200 LEU 204 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -213.560249312021 VDW energy between peptide-group centers: -368.088943495966 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.61081 2 VAL 7 ASN 28 -0.64088 3 VAL 7 THR 29 -0.66557 4 THR 8 LYS 27 -0.30295 5 PRO 9 LYS 27 -0.40251 6 LEU 10 ALA 26 -0.47485 7 LEU 10 GLN 55 -0.50658 8 LEU 10 GLY 56 -0.30452 9 SER 11 ILE 25 -0.72326 10 SER 11 GLN 55 -0.96717 11 LEU 12 THR 23 -0.44519 12 LEU 12 LEU 24 -0.38130 13 LEU 12 LEU 54 -0.59913 14 GLY 13 THR 22 -0.33126 15 GLY 13 VAL 53 -0.50999 16 ILE 14 MET 21 -0.37290 17 GLU 15 GLY 19 -0.54808 18 GLU 15 VAL 20 -0.86164 19 THR 16 GLY 18 -1.68190 20 GLY 19 ARG 60 -0.65654 21 VAL 20 LYS 59 -0.47908 22 VAL 20 ARG 60 -0.67458 23 ALA 26 ASN 28 -0.56529 24 PRO 32 ILE 91 -0.37535 25 THR 33 ASP 90 -0.49019 26 LYS 34 THR 88 -0.32032 27 LYS 34 PHE 89 -0.43101 28 HIS 35 THR 88 -0.44739 29 SER 36 VAL 87 -0.47896 30 PHE 39 ARG 219 -0.89159 31 THR 41 ARG 80 -0.31467 32 ALA 42 ARG 80 -0.34772 33 GLU 43 ASN 45 -0.58975 34 GLU 43 PRO 79 -0.90230 35 ASP 44 ALA 78 -0.31090 36 SER 47 ASP 73 -0.32361 37 SER 47 GLY 74 -0.39750 38 ALA 48 LEU 72 -0.42919 39 VAL 49 THR 223 -0.81748 40 SER 50 PHE 70 -0.64591 41 ILE 51 GLN 69 -0.76600 42 HIS 52 GLY 68 -0.63687 43 VAL 53 SER 66 -0.99995 44 LEU 54 ASN 64 -0.35885 45 LEU 54 LYS 65 -0.60834 46 GLN 55 ASN 64 -0.30114 47 ARG 60 ALA 62 -1.04055 48 ALA 61 ASP 63 -0.86677 49 ILE 85 ALA 101 -0.59834 50 ILE 85 LYS 102 -0.33312 51 PHE 89 HIS 98 -0.43616 52 ASP 90 LEU 97 -0.67260 53 ILE 91 GLY 95 -0.46256 54 ILE 91 ILE 96 -0.43922 55 ASP 92 ASP 94 -0.99726 56 ILE 96 ILE 114 -0.33420 57 LEU 97 THR 113 -0.49735 58 HIS 98 ILE 112 -0.56251 59 VAL 99 LYS 111 -0.47634 60 SER 100 GLU 109 -0.43985 61 SER 100 GLN 110 -0.49681 62 ALA 101 LYS 108 -0.35443 63 LYS 102 GLY 107 -0.62100 64 LYS 102 LYS 108 -0.31641 65 ASP 103 ASN 105 -0.70309 66 LYS 115 SER 117 -0.95004 67 LEU 120 GLU 124 -0.45782 68 ASN 121 ASP 123 -1.17674 69 ASN 121 GLU 124 -0.76836 70 GLU 122 GLU 124 -1.95152 71 GLU 122 ILE 125 -0.48441 72 ASP 123 ILE 125 -0.77680 73 ASP 123 GLN 126 -0.34113 74 GLU 124 GLN 126 -1.18448 75 GLU 124 LYS 127 -0.58851 76 ILE 125 LYS 127 -1.76514 77 ILE 125 MET 128 -0.45243 78 GLN 126 MET 128 -1.54525 79 GLN 126 VAL 129 -0.81462 80 LYS 127 VAL 129 -1.42368 81 LYS 127 ARG 130 -0.54520 82 MET 128 ARG 130 -0.84600 83 MET 128 ASP 131 -0.44779 84 VAL 129 ASP 131 -1.01880 85 ASP 131 GLU 133 -1.22207 86 ASP 131 ALA 134 -0.41803 87 ALA 132 ALA 134 -0.90956 88 ALA 132 ASN 135 -0.76213 89 GLU 133 ASN 135 -2.09176 90 ASN 135 GLU 137 -1.03801 91 ASN 135 ALA 138 -0.43528 92 ALA 136 ALA 138 -1.11994 93 ALA 136 ASP 139 -0.61624 94 GLU 137 ASP 139 -2.47587 95 GLU 137 ARG 140 -0.78273 96 ALA 138 ARG 140 -1.29322 97 ALA 138 LYS 141 -0.63129 98 ASP 139 LYS 141 -1.17156 99 ARG 140 PHE 142 -0.54628 100 ARG 140 GLU 143 -0.38232 101 LYS 141 GLU 143 -1.39698 102 LYS 141 GLU 144 -0.43275 103 PHE 142 GLU 144 -0.91297 104 PHE 142 LEU 145 -0.43853 105 GLU 143 LEU 145 -1.90635 106 GLU 143 VAL 146 -0.46066 107 GLU 144 VAL 146 -0.68192 108 GLU 144 GLN 147 -0.35020 109 LEU 145 GLN 147 -1.09834 110 VAL 146 THR 148 -0.58684 111 VAL 146 ARG 149 -0.37546 112 GLN 147 ARG 149 -1.07464 113 GLN 147 ASN 150 -0.46367 114 THR 148 ASN 150 -0.97492 115 THR 148 GLN 151 -0.33420 116 ARG 149 GLN 151 -1.90997 117 ARG 149 GLY 152 -0.60616 118 ASN 150 GLY 152 -1.08820 119 ASN 150 ASP 153 -0.33775 120 GLN 151 ASP 153 -1.11566 121 GLN 151 HIS 154 -0.54094 122 GLY 152 HIS 154 -2.05535 123 GLY 152 LEU 155 -0.76586 124 ASP 153 LEU 155 -1.22126 125 ASP 153 LEU 156 -0.52844 126 HIS 154 LEU 156 -1.01170 127 HIS 154 HIS 157 -0.49444 128 LEU 155 HIS 157 -0.91881 129 LEU 155 SER 158 -0.52457 130 LEU 156 SER 158 -1.05531 131 LEU 156 THR 159 -0.57812 132 HIS 157 THR 159 -0.98427 133 SER 158 LYS 161 -0.33550 134 THR 159 LYS 161 -1.13330 135 THR 159 GLN 162 -0.31528 136 ARG 160 GLN 162 -0.56282 137 LYS 161 VAL 163 -1.39956 138 LYS 161 GLU 164 -0.31302 139 GLN 162 GLU 164 -0.54499 140 VAL 163 GLU 165 -0.95107 141 VAL 163 ALA 166 -0.45746 142 GLU 164 ALA 166 -1.80334 143 ALA 166 ASP 168 -1.05388 144 ALA 166 LYS 169 -0.47907 145 GLY 167 LYS 169 -0.72593 146 PRO 171 ASP 173 -1.25817 147 PRO 171 ASP 174 -0.62714 148 ALA 172 ASP 174 -1.32314 149 ALA 172 LYS 175 -0.45261 150 ASP 173 LYS 175 -0.85431 151 ASP 174 THR 176 -0.79658 152 LYS 175 ALA 177 -0.77421 153 LYS 175 ILE 178 -0.36779 154 THR 176 ILE 178 -0.93502 155 THR 176 GLU 179 -0.38433 156 ALA 177 GLU 179 -0.99756 157 ALA 177 SER 180 -0.58910 158 ILE 178 SER 180 -1.53817 159 ILE 178 ALA 181 -0.64897 160 GLU 179 ALA 181 -1.00435 161 GLU 179 LEU 182 -0.40032 162 SER 180 LEU 182 -0.99421 163 SER 180 THR 183 -0.38815 164 ALA 181 THR 183 -1.05665 165 ALA 181 ALA 184 -0.46092 166 LEU 182 ALA 184 -1.15736 167 LEU 182 LEU 185 -0.50304 168 THR 183 LEU 185 -1.16742 169 THR 183 GLU 186 -0.44171 170 ALA 184 GLU 186 -1.14755 171 ALA 184 THR 187 -0.53627 172 LEU 185 THR 187 -1.24875 173 LEU 185 ALA 188 -0.50480 174 GLU 186 ALA 188 -1.02484 175 GLU 186 LEU 189 -0.35860 176 THR 187 LEU 189 -1.13446 177 ALA 188 LYS 190 -0.78202 178 ASP 193 ALA 195 -1.06491 179 ASP 193 ALA 196 -0.40812 180 LYS 194 ALA 196 -1.05898 181 LYS 194 ILE 197 -0.59183 182 ALA 195 ILE 197 -1.47476 183 ALA 195 GLU 198 -0.82086 184 ALA 196 GLU 198 -1.36118 185 ALA 196 ALA 199 -0.34867 186 ILE 197 ALA 199 -0.67471 187 ILE 197 LYS 200 -0.32289 188 GLU 198 LYS 200 -0.92079 189 GLU 198 MET 201 -0.37264 190 ALA 199 MET 201 -1.01488 191 ALA 199 GLN 202 -0.55031 192 LYS 200 GLN 202 -2.31641 193 LYS 200 GLU 203 -0.67422 194 MET 201 GLU 203 -1.13747 195 MET 201 LEU 204 -0.48004 196 GLN 202 LEU 204 -1.25866 197 GLN 202 ALA 205 -0.60339 198 GLU 203 ALA 205 -1.19792 199 GLU 203 GLN 206 -0.38410 200 LEU 204 GLN 206 -0.99609 201 LEU 204 VAL 207 -0.43165 202 ALA 205 VAL 207 -0.74127 203 SER 208 LYS 210 -0.88916 204 SER 208 LEU 211 -0.33193 205 GLN 209 LEU 211 -0.76337 206 GLN 209 MET 212 -0.34005 207 LYS 210 MET 212 -1.29428 208 LYS 210 GLU 213 -0.48763 209 LEU 211 GLU 213 -1.21211 210 LEU 211 ILE 214 -0.64861 211 MET 212 ILE 214 -1.27631 212 MET 212 ALA 215 -0.54387 213 GLU 213 ALA 215 -0.88878 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.61081 2 VAL 7 THR 29 -0.66557 3 PRO 9 LYS 27 -0.40251 4 LEU 10 ALA 26 -0.47485 5 LEU 10 GLY 56 -0.30452 6 SER 11 ILE 25 -0.72326 7 SER 11 GLN 55 -0.96717 8 LEU 12 THR 23 -0.44519 9 LEU 12 LEU 54 -0.59913 10 GLY 13 THR 22 -0.33126 11 GLY 13 VAL 53 -0.50999 12 ILE 14 MET 21 -0.37290 13 GLU 15 VAL 20 -0.86164 14 THR 16 GLY 18 -1.68190 15 VAL 20 ARG 60 -0.67458 16 ALA 26 ASN 28 -0.56529 17 PRO 32 ILE 91 -0.37535 18 THR 33 ASP 90 -0.49019 19 LYS 34 PHE 89 -0.43101 20 HIS 35 THR 88 -0.44739 21 SER 36 VAL 87 -0.47896 22 PHE 39 ARG 219 -0.89159 23 ALA 42 ARG 80 -0.34772 24 GLU 43 ASN 45 -0.58975 25 GLU 43 PRO 79 -0.90230 26 ASP 44 ALA 78 -0.31090 27 SER 47 GLY 74 -0.39750 28 ALA 48 LEU 72 -0.42919 29 VAL 49 THR 223 -0.81748 30 SER 50 PHE 70 -0.64591 31 ILE 51 GLN 69 -0.76600 32 HIS 52 GLY 68 -0.63687 33 VAL 53 SER 66 -0.99995 34 LEU 54 LYS 65 -0.60834 35 GLN 55 ASN 64 -0.30114 36 ARG 60 ALA 62 -1.04055 37 ALA 61 ASP 63 -0.86677 38 ILE 85 ALA 101 -0.59834 39 PHE 89 HIS 98 -0.43616 40 ASP 90 LEU 97 -0.67260 41 ILE 91 GLY 95 -0.46256 42 ASP 92 ASP 94 -0.99726 43 ILE 96 ILE 114 -0.33420 44 LEU 97 THR 113 -0.49735 45 HIS 98 ILE 112 -0.56251 46 VAL 99 LYS 111 -0.47634 47 SER 100 GLN 110 -0.49681 48 ALA 101 LYS 108 -0.35443 49 LYS 102 GLY 107 -0.62100 50 ASP 103 ASN 105 -0.70309 51 LYS 115 SER 117 -0.95004 52 LEU 120 GLU 124 -0.45782 53 ASN 121 ASP 123 -1.17674 54 ASN 121 GLU 124 -0.76836 55 GLU 122 GLU 124 -1.95152 56 GLU 122 ILE 125 -0.48441 57 ASP 123 ILE 125 -0.77680 58 ASP 123 GLN 126 -0.34113 59 GLU 124 GLN 126 -1.18448 60 GLU 124 LYS 127 -0.58851 61 ILE 125 LYS 127 -1.76514 62 ILE 125 MET 128 -0.45243 63 GLN 126 MET 128 -1.54525 64 GLN 126 VAL 129 -0.81462 65 LYS 127 VAL 129 -1.42368 66 LYS 127 ARG 130 -0.54520 67 MET 128 ARG 130 -0.84600 68 MET 128 ASP 131 -0.44779 69 VAL 129 ASP 131 -1.01880 70 ASP 131 GLU 133 -1.22207 71 ASP 131 ALA 134 -0.41803 72 ALA 132 ALA 134 -0.90956 73 ALA 132 ASN 135 -0.76213 74 GLU 133 ASN 135 -2.09176 75 ASN 135 GLU 137 -1.03801 76 ASN 135 ALA 138 -0.43528 77 ALA 136 ALA 138 -1.11994 78 ALA 136 ASP 139 -0.61624 79 GLU 137 ASP 139 -2.47587 80 GLU 137 ARG 140 -0.78273 81 ALA 138 ARG 140 -1.29322 82 ALA 138 LYS 141 -0.63129 83 ASP 139 LYS 141 -1.17156 84 ARG 140 PHE 142 -0.54628 85 ARG 140 GLU 143 -0.38232 86 LYS 141 GLU 143 -1.39698 87 LYS 141 GLU 144 -0.43275 88 PHE 142 GLU 144 -0.91297 89 PHE 142 LEU 145 -0.43853 90 GLU 143 LEU 145 -1.90635 91 GLU 143 VAL 146 -0.46066 92 GLU 144 VAL 146 -0.68192 93 GLU 144 GLN 147 -0.35020 94 LEU 145 GLN 147 -1.09834 95 VAL 146 THR 148 -0.58684 96 VAL 146 ARG 149 -0.37546 97 GLN 147 ARG 149 -1.07464 98 GLN 147 ASN 150 -0.46367 99 THR 148 ASN 150 -0.97492 100 THR 148 GLN 151 -0.33420 101 ARG 149 GLN 151 -1.90997 102 ARG 149 GLY 152 -0.60616 103 ASN 150 GLY 152 -1.08820 104 ASN 150 ASP 153 -0.33775 105 GLN 151 ASP 153 -1.11566 106 GLN 151 HIS 154 -0.54094 107 GLY 152 HIS 154 -2.05535 108 GLY 152 LEU 155 -0.76586 109 ASP 153 LEU 155 -1.22126 110 ASP 153 LEU 156 -0.52844 111 HIS 154 LEU 156 -1.01170 112 HIS 154 HIS 157 -0.49444 113 LEU 155 HIS 157 -0.91881 114 LEU 155 SER 158 -0.52457 115 LEU 156 SER 158 -1.05531 116 LEU 156 THR 159 -0.57812 117 HIS 157 THR 159 -0.98427 118 SER 158 LYS 161 -0.33550 119 THR 159 LYS 161 -1.13330 120 THR 159 GLN 162 -0.31528 121 ARG 160 GLN 162 -0.56282 122 LYS 161 VAL 163 -1.39956 123 LYS 161 GLU 164 -0.31302 124 GLN 162 GLU 164 -0.54499 125 VAL 163 GLU 165 -0.95107 126 VAL 163 ALA 166 -0.45746 127 GLU 164 ALA 166 -1.80334 128 ALA 166 ASP 168 -1.05388 129 ALA 166 LYS 169 -0.47907 130 GLY 167 LYS 169 -0.72593 131 PRO 171 ASP 173 -1.25817 132 PRO 171 ASP 174 -0.62714 133 ALA 172 ASP 174 -1.32314 134 ALA 172 LYS 175 -0.45261 135 ASP 173 LYS 175 -0.85431 136 ASP 174 THR 176 -0.79658 137 LYS 175 ALA 177 -0.77421 138 LYS 175 ILE 178 -0.36779 139 THR 176 ILE 178 -0.93502 140 THR 176 GLU 179 -0.38433 141 ALA 177 GLU 179 -0.99756 142 ALA 177 SER 180 -0.58910 143 ILE 178 SER 180 -1.53817 144 ILE 178 ALA 181 -0.64897 145 GLU 179 ALA 181 -1.00435 146 GLU 179 LEU 182 -0.40032 147 SER 180 LEU 182 -0.99421 148 SER 180 THR 183 -0.38815 149 ALA 181 THR 183 -1.05665 150 ALA 181 ALA 184 -0.46092 151 LEU 182 ALA 184 -1.15736 152 LEU 182 LEU 185 -0.50304 153 THR 183 LEU 185 -1.16742 154 THR 183 GLU 186 -0.44171 155 ALA 184 GLU 186 -1.14755 156 ALA 184 THR 187 -0.53627 157 LEU 185 THR 187 -1.24875 158 LEU 185 ALA 188 -0.50480 159 GLU 186 ALA 188 -1.02484 160 GLU 186 LEU 189 -0.35860 161 THR 187 LEU 189 -1.13446 162 ALA 188 LYS 190 -0.78202 163 ASP 193 ALA 195 -1.06491 164 ASP 193 ALA 196 -0.40812 165 LYS 194 ALA 196 -1.05898 166 LYS 194 ILE 197 -0.59183 167 ALA 195 ILE 197 -1.47476 168 ALA 195 GLU 198 -0.82086 169 ALA 196 GLU 198 -1.36118 170 ALA 196 ALA 199 -0.34867 171 ILE 197 ALA 199 -0.67471 172 ILE 197 LYS 200 -0.32289 173 GLU 198 LYS 200 -0.92079 174 GLU 198 MET 201 -0.37264 175 ALA 199 MET 201 -1.01488 176 ALA 199 GLN 202 -0.55031 177 LYS 200 GLN 202 -2.31641 178 LYS 200 GLU 203 -0.67422 179 MET 201 GLU 203 -1.13747 180 MET 201 LEU 204 -0.48004 181 GLN 202 LEU 204 -1.25866 182 GLN 202 ALA 205 -0.60339 183 GLU 203 ALA 205 -1.19792 184 GLU 203 GLN 206 -0.38410 185 LEU 204 GLN 206 -0.99609 186 LEU 204 VAL 207 -0.43165 187 ALA 205 VAL 207 -0.74127 188 SER 208 LYS 210 -0.88916 189 SER 208 LEU 211 -0.33193 190 GLN 209 LEU 211 -0.76337 191 GLN 209 MET 212 -0.34005 192 LYS 210 MET 212 -1.29428 193 LYS 210 GLU 213 -0.48763 194 LEU 211 GLU 213 -1.21211 195 LEU 211 ILE 214 -0.64861 196 MET 212 ILE 214 -1.27631 197 MET 212 ALA 215 -0.54387 198 GLU 213 ALA 215 -0.88878 Helix 1 121 132 Helix 2 135 142 Helix 3 145 160 Helix 4 174 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 52 55 66 63 antiparallel beta 8 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 143 helix 146 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.419595652074338 1 roznica 0.417967321543386 1 roznica 0.416335452125090 1 roznica 0.414701982060185 1 roznica 0.413068736035304 1 roznica 0.411437431413035 1 roznica 0.409809685252384 1 roznica 0.408187021912126 1 roznica 0.406570881020376 1 roznica 0.404962625591451 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 PRO 79 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 ASN 45 PRO 77 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 ASN 105 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 SER 106 LYS 108 188 ILE 114 ALA 116 189 ILE 114 SER 117 190 LYS 115 SER 117 191 ALA 116 SER 118 192 LEU 120 GLU 122 193 LEU 120 ASP 123 194 LEU 120 GLU 124 195 ASN 121 ASP 123 196 ASN 121 GLU 124 197 ASN 121 ILE 125 198 GLU 122 GLU 124 199 GLU 122 ILE 125 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 ALA 134 ALA 136 225 ASN 135 GLU 137 226 ASN 135 ALA 138 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 ALA 136 ARG 140 230 GLU 137 ASP 139 231 GLU 137 ARG 140 232 GLU 137 LYS 141 233 ALA 138 ARG 140 234 ALA 138 LYS 141 235 ALA 138 PHE 142 236 ASP 139 LYS 141 237 ASP 139 PHE 142 238 ASP 139 GLU 143 239 ARG 140 PHE 142 240 ARG 140 GLU 143 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 LEU 145 GLN 147 250 LEU 145 THR 148 251 LEU 145 ARG 149 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLN 151 LEU 155 266 GLY 152 HIS 154 267 GLY 152 LEU 155 268 GLY 152 LEU 156 269 ASP 153 LEU 155 270 ASP 153 LEU 156 271 ASP 153 HIS 157 272 HIS 154 LEU 156 273 HIS 154 HIS 157 274 HIS 154 SER 158 275 LEU 155 HIS 157 276 LEU 155 SER 158 277 LEU 155 THR 159 278 LEU 156 SER 158 279 LEU 156 THR 159 280 HIS 157 THR 159 281 HIS 157 ARG 160 282 SER 158 ARG 160 283 SER 158 LYS 161 284 SER 158 GLN 162 285 THR 159 LYS 161 286 THR 159 GLN 162 287 ARG 160 GLN 162 288 ARG 160 VAL 163 289 LYS 161 VAL 163 290 LYS 161 GLU 164 291 GLN 162 GLU 164 292 GLN 162 GLU 165 293 VAL 163 GLU 165 294 VAL 163 ALA 166 295 GLU 164 ALA 166 296 GLU 165 GLY 167 297 ALA 166 ASP 168 298 ALA 166 LYS 169 299 GLY 167 LYS 169 300 ASP 168 LEU 170 301 LEU 170 ALA 172 302 LEU 170 ASP 173 303 LEU 170 ASP 174 304 PRO 171 ASP 173 305 PRO 171 ASP 174 306 PRO 171 LYS 175 307 ALA 172 ASP 174 308 ALA 172 LYS 175 309 ASP 173 LYS 175 310 ASP 173 THR 176 311 ASP 174 THR 176 312 ASP 174 ALA 177 313 LYS 175 ALA 177 314 LYS 175 ILE 178 315 THR 176 ILE 178 316 THR 176 GLU 179 317 ALA 177 GLU 179 318 ALA 177 SER 180 319 ALA 177 ALA 181 320 ILE 178 SER 180 321 ILE 178 ALA 181 322 ILE 178 LEU 182 323 GLU 179 ALA 181 324 GLU 179 LEU 182 325 SER 180 LEU 182 326 SER 180 THR 183 327 ALA 181 THR 183 328 ALA 181 ALA 184 329 LEU 182 ALA 184 330 LEU 182 LEU 185 331 THR 183 LEU 185 332 THR 183 GLU 186 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 ASP 193 ILE 197 349 LYS 194 ALA 196 350 LYS 194 ILE 197 351 LYS 194 GLU 198 352 ALA 195 ILE 197 353 ALA 195 GLU 198 354 ALA 195 ALA 199 355 ALA 196 GLU 198 356 ALA 196 ALA 199 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 LYS 200 LEU 204 366 MET 201 GLU 203 367 MET 201 LEU 204 368 MET 201 ALA 205 369 GLN 202 LEU 204 370 GLN 202 ALA 205 371 GLU 203 ALA 205 372 GLU 203 GLN 206 373 LEU 204 GLN 206 374 LEU 204 VAL 207 375 ALA 205 VAL 207 376 ALA 205 SER 208 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.486140914405 VDW energy between peptide-group centers: -377.521546717623 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.61749 2 VAL 7 ASN 28 -0.64560 3 VAL 7 THR 29 -0.65783 4 THR 8 LYS 27 -0.30518 5 PRO 9 LYS 27 -0.40383 6 LEU 10 ALA 26 -0.46828 7 LEU 10 GLN 55 -0.50544 8 LEU 10 GLY 56 -0.30575 9 SER 11 ILE 25 -0.72327 10 SER 11 GLN 55 -0.96435 11 LEU 12 THR 23 -0.44811 12 LEU 12 LEU 24 -0.38176 13 LEU 12 LEU 54 -0.60960 14 GLY 13 THR 22 -0.33027 15 GLY 13 VAL 53 -0.51252 16 ILE 14 MET 21 -0.37061 17 GLU 15 GLY 19 -0.54687 18 GLU 15 VAL 20 -0.87415 19 THR 16 GLY 18 -1.65318 20 GLY 19 ARG 60 -0.66336 21 VAL 20 LYS 59 -0.47137 22 VAL 20 ARG 60 -0.67503 23 ALA 26 ASN 28 -0.56304 24 PRO 32 ILE 91 -0.37784 25 THR 33 ASP 90 -0.48949 26 LYS 34 THR 88 -0.32327 27 LYS 34 PHE 89 -0.43959 28 HIS 35 THR 88 -0.45339 29 SER 36 VAL 87 -0.47138 30 PHE 39 ARG 219 -0.89351 31 THR 41 ARG 80 -0.31649 32 ALA 42 ARG 80 -0.31926 33 GLU 43 ASN 45 -0.61132 34 GLU 43 PRO 79 -0.79732 35 ASP 44 ALA 78 -0.30947 36 SER 47 ASP 73 -0.32290 37 SER 47 GLY 74 -0.38844 38 ALA 48 LEU 72 -0.42297 39 VAL 49 THR 223 -0.80579 40 SER 50 PHE 70 -0.65516 41 ILE 51 GLN 69 -0.77798 42 HIS 52 GLY 68 -0.63993 43 VAL 53 SER 66 -0.99734 44 LEU 54 ASN 64 -0.35906 45 LEU 54 LYS 65 -0.60969 46 GLN 55 ASN 64 -0.30108 47 ARG 60 ALA 62 -1.02749 48 ALA 61 ASP 63 -0.86798 49 ILE 85 ALA 101 -0.58606 50 ILE 85 LYS 102 -0.32560 51 PHE 89 HIS 98 -0.43671 52 ASP 90 LEU 97 -0.67263 53 ILE 91 GLY 95 -0.46212 54 ILE 91 ILE 96 -0.43869 55 ASP 92 ASP 94 -0.98721 56 ILE 96 ILE 114 -0.33905 57 LEU 97 THR 113 -0.49778 58 HIS 98 ILE 112 -0.56402 59 VAL 99 LYS 111 -0.47500 60 SER 100 GLU 109 -0.42893 61 SER 100 GLN 110 -0.50371 62 ALA 101 LYS 108 -0.35505 63 LYS 102 GLY 107 -0.62415 64 LYS 102 LYS 108 -0.31435 65 ASP 103 ASN 105 -0.68460 66 LYS 115 SER 117 -0.93042 67 LEU 120 GLU 124 -0.44112 68 ASN 121 ASP 123 -1.14070 69 ASN 121 GLU 124 -0.68794 70 GLU 122 GLU 124 -1.73069 71 GLU 122 ILE 125 -0.47611 72 ASP 123 ILE 125 -0.83133 73 ASP 123 GLN 126 -0.36791 74 GLU 124 GLN 126 -1.29488 75 GLU 124 LYS 127 -0.59372 76 ILE 125 LYS 127 -1.67558 77 ILE 125 MET 128 -0.45236 78 GLN 126 MET 128 -1.46081 79 GLN 126 VAL 129 -0.78398 80 LYS 127 VAL 129 -1.53078 81 LYS 127 ARG 130 -0.56023 82 MET 128 ARG 130 -0.85695 83 MET 128 ASP 131 -0.44595 84 VAL 129 ASP 131 -1.00873 85 ASP 131 GLU 133 -1.31105 86 ASP 131 ALA 134 -0.43223 87 ALA 132 ALA 134 -0.92909 88 ALA 132 ASN 135 -0.69862 89 GLU 133 ASN 135 -1.78033 90 ASN 135 GLU 137 -1.11057 91 ASN 135 ALA 138 -0.45628 92 ALA 136 ALA 138 -1.12314 93 ALA 136 ASP 139 -0.60914 94 GLU 137 ASP 139 -2.25439 95 GLU 137 ARG 140 -0.74105 96 ALA 138 ARG 140 -1.31207 97 ALA 138 LYS 141 -0.62228 98 ASP 139 LYS 141 -1.15688 99 ASP 139 PHE 142 -0.31947 100 ARG 140 PHE 142 -0.58334 101 ARG 140 GLU 143 -0.40298 102 LYS 141 GLU 143 -1.45206 103 LYS 141 GLU 144 -0.43176 104 PHE 142 GLU 144 -0.90303 105 PHE 142 LEU 145 -0.43000 106 GLU 143 LEU 145 -1.73544 107 GLU 143 VAL 146 -0.44371 108 GLU 144 VAL 146 -0.70626 109 GLU 144 GLN 147 -0.35090 110 LEU 145 GLN 147 -1.08181 111 LEU 145 THR 148 -0.30793 112 VAL 146 THR 148 -0.60754 113 VAL 146 ARG 149 -0.39365 114 GLN 147 ARG 149 -1.13268 115 GLN 147 ASN 150 -0.47139 116 THR 148 ASN 150 -0.97036 117 THR 148 GLN 151 -0.33880 118 ARG 149 GLN 151 -1.76108 119 ARG 149 GLY 152 -0.57824 120 ASN 150 GLY 152 -1.09482 121 ASN 150 ASP 153 -0.34319 122 GLN 151 ASP 153 -1.12689 123 GLN 151 HIS 154 -0.54589 124 GLY 152 HIS 154 -2.01439 125 GLY 152 LEU 155 -0.76296 126 ASP 153 LEU 155 -1.21763 127 ASP 153 LEU 156 -0.52752 128 HIS 154 LEU 156 -1.01988 129 HIS 154 HIS 157 -0.50011 130 LEU 155 HIS 157 -0.92330 131 LEU 155 SER 158 -0.52362 132 LEU 156 SER 158 -1.03937 133 LEU 156 THR 159 -0.55898 134 HIS 157 THR 159 -0.98577 135 SER 158 ARG 160 -0.51277 136 SER 158 LYS 161 -0.35723 137 THR 159 LYS 161 -1.18247 138 THR 159 GLN 162 -0.31733 139 ARG 160 GLN 162 -0.57275 140 LYS 161 VAL 163 -1.28923 141 LYS 161 GLU 164 -0.31752 142 GLN 162 GLU 164 -0.61391 143 VAL 163 GLU 165 -1.01085 144 VAL 163 ALA 166 -0.46437 145 GLU 164 ALA 166 -1.67732 146 ALA 166 ASP 168 -1.04564 147 ALA 166 LYS 169 -0.47036 148 GLY 167 LYS 169 -0.71325 149 PRO 171 ASP 173 -1.24136 150 PRO 171 ASP 174 -0.62598 151 ALA 172 ASP 174 -1.33100 152 ALA 172 LYS 175 -0.45582 153 ASP 173 LYS 175 -0.85343 154 ASP 174 THR 176 -0.79351 155 LYS 175 ALA 177 -0.78179 156 LYS 175 ILE 178 -0.37110 157 THR 176 ILE 178 -0.92722 158 THR 176 GLU 179 -0.38362 159 ALA 177 GLU 179 -1.00678 160 ALA 177 SER 180 -0.58096 161 ILE 178 SER 180 -1.49605 162 ILE 178 ALA 181 -0.64739 163 GLU 179 ALA 181 -1.02173 164 GLU 179 LEU 182 -0.40307 165 SER 180 LEU 182 -0.99847 166 SER 180 THR 183 -0.39061 167 ALA 181 THR 183 -1.04775 168 ALA 181 ALA 184 -0.45945 169 LEU 182 ALA 184 -1.15875 170 LEU 182 LEU 185 -0.50200 171 THR 183 LEU 185 -1.15978 172 THR 183 GLU 186 -0.43890 173 ALA 184 GLU 186 -1.12877 174 ALA 184 THR 187 -0.53965 175 LEU 185 THR 187 -1.26239 176 LEU 185 ALA 188 -0.50938 177 GLU 186 ALA 188 -1.02337 178 GLU 186 LEU 189 -0.35680 179 THR 187 LEU 189 -1.12407 180 ALA 188 LYS 190 -0.76450 181 ASP 193 ALA 195 -1.06364 182 ASP 193 ALA 196 -0.41203 183 LYS 194 ALA 196 -1.07758 184 LYS 194 ILE 197 -0.59274 185 ALA 195 ILE 197 -1.45395 186 ALA 195 GLU 198 -0.80637 187 ALA 196 GLU 198 -1.34970 188 ALA 196 ALA 199 -0.35087 189 ILE 197 ALA 199 -0.68010 190 ILE 197 LYS 200 -0.33412 191 GLU 198 LYS 200 -0.97198 192 GLU 198 MET 201 -0.37951 193 ALA 199 MET 201 -0.98665 194 ALA 199 GLN 202 -0.53730 195 LYS 200 GLN 202 -2.19626 196 LYS 200 GLU 203 -0.65323 197 MET 201 GLU 203 -1.12972 198 MET 201 LEU 204 -0.48440 199 GLN 202 LEU 204 -1.27578 200 GLN 202 ALA 205 -0.61595 201 GLU 203 ALA 205 -1.21877 202 GLU 203 GLN 206 -0.38407 203 LEU 204 GLN 206 -0.98091 204 LEU 204 VAL 207 -0.42951 205 ALA 205 VAL 207 -0.74245 206 SER 208 LYS 210 -0.88692 207 SER 208 LEU 211 -0.33549 208 GLN 209 LEU 211 -0.77403 209 GLN 209 MET 212 -0.34256 210 LYS 210 MET 212 -1.29012 211 LYS 210 GLU 213 -0.48365 212 LEU 211 GLU 213 -1.20124 213 LEU 211 ILE 214 -0.64001 214 MET 212 ILE 214 -1.26611 215 MET 212 ALA 215 -0.54570 216 GLU 213 ALA 215 -0.90496 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.61749 2 VAL 7 THR 29 -0.65783 3 PRO 9 LYS 27 -0.40383 4 LEU 10 ALA 26 -0.46828 5 LEU 10 GLY 56 -0.30575 6 SER 11 ILE 25 -0.72327 7 SER 11 GLN 55 -0.96435 8 LEU 12 THR 23 -0.44811 9 LEU 12 LEU 54 -0.60960 10 GLY 13 THR 22 -0.33027 11 GLY 13 VAL 53 -0.51252 12 ILE 14 MET 21 -0.37061 13 GLU 15 VAL 20 -0.87415 14 THR 16 GLY 18 -1.65318 15 VAL 20 ARG 60 -0.67503 16 ALA 26 ASN 28 -0.56304 17 PRO 32 ILE 91 -0.37784 18 THR 33 ASP 90 -0.48949 19 LYS 34 PHE 89 -0.43959 20 HIS 35 THR 88 -0.45339 21 SER 36 VAL 87 -0.47138 22 PHE 39 ARG 219 -0.89351 23 ALA 42 ARG 80 -0.31926 24 GLU 43 ASN 45 -0.61132 25 GLU 43 PRO 79 -0.79732 26 ASP 44 ALA 78 -0.30947 27 SER 47 GLY 74 -0.38844 28 ALA 48 LEU 72 -0.42297 29 VAL 49 THR 223 -0.80579 30 SER 50 PHE 70 -0.65516 31 ILE 51 GLN 69 -0.77798 32 HIS 52 GLY 68 -0.63993 33 VAL 53 SER 66 -0.99734 34 LEU 54 LYS 65 -0.60969 35 GLN 55 ASN 64 -0.30108 36 ARG 60 ALA 62 -1.02749 37 ALA 61 ASP 63 -0.86798 38 ILE 85 ALA 101 -0.58606 39 PHE 89 HIS 98 -0.43671 40 ASP 90 LEU 97 -0.67263 41 ILE 91 GLY 95 -0.46212 42 ASP 92 ASP 94 -0.98721 43 ILE 96 ILE 114 -0.33905 44 LEU 97 THR 113 -0.49778 45 HIS 98 ILE 112 -0.56402 46 VAL 99 LYS 111 -0.47500 47 SER 100 GLN 110 -0.50371 48 ALA 101 LYS 108 -0.35505 49 LYS 102 GLY 107 -0.62415 50 ASP 103 ASN 105 -0.68460 51 LYS 115 SER 117 -0.93042 52 LEU 120 GLU 124 -0.44112 53 ASN 121 ASP 123 -1.14070 54 ASN 121 GLU 124 -0.68794 55 GLU 122 GLU 124 -1.73069 56 GLU 122 ILE 125 -0.47611 57 ASP 123 ILE 125 -0.83133 58 ASP 123 GLN 126 -0.36791 59 GLU 124 GLN 126 -1.29488 60 GLU 124 LYS 127 -0.59372 61 ILE 125 LYS 127 -1.67558 62 ILE 125 MET 128 -0.45236 63 GLN 126 MET 128 -1.46081 64 GLN 126 VAL 129 -0.78398 65 LYS 127 VAL 129 -1.53078 66 LYS 127 ARG 130 -0.56023 67 MET 128 ARG 130 -0.85695 68 MET 128 ASP 131 -0.44595 69 VAL 129 ASP 131 -1.00873 70 ASP 131 GLU 133 -1.31105 71 ASP 131 ALA 134 -0.43223 72 ALA 132 ALA 134 -0.92909 73 ALA 132 ASN 135 -0.69862 74 GLU 133 ASN 135 -1.78033 75 ASN 135 GLU 137 -1.11057 76 ASN 135 ALA 138 -0.45628 77 ALA 136 ALA 138 -1.12314 78 ALA 136 ASP 139 -0.60914 79 GLU 137 ASP 139 -2.25439 80 GLU 137 ARG 140 -0.74105 81 ALA 138 ARG 140 -1.31207 82 ALA 138 LYS 141 -0.62228 83 ASP 139 LYS 141 -1.15688 84 ASP 139 PHE 142 -0.31947 85 ARG 140 PHE 142 -0.58334 86 ARG 140 GLU 143 -0.40298 87 LYS 141 GLU 143 -1.45206 88 LYS 141 GLU 144 -0.43176 89 PHE 142 GLU 144 -0.90303 90 PHE 142 LEU 145 -0.43000 91 GLU 143 LEU 145 -1.73544 92 GLU 143 VAL 146 -0.44371 93 GLU 144 VAL 146 -0.70626 94 GLU 144 GLN 147 -0.35090 95 LEU 145 GLN 147 -1.08181 96 LEU 145 THR 148 -0.30793 97 VAL 146 THR 148 -0.60754 98 VAL 146 ARG 149 -0.39365 99 GLN 147 ARG 149 -1.13268 100 GLN 147 ASN 150 -0.47139 101 THR 148 ASN 150 -0.97036 102 THR 148 GLN 151 -0.33880 103 ARG 149 GLN 151 -1.76108 104 ARG 149 GLY 152 -0.57824 105 ASN 150 GLY 152 -1.09482 106 ASN 150 ASP 153 -0.34319 107 GLN 151 ASP 153 -1.12689 108 GLN 151 HIS 154 -0.54589 109 GLY 152 HIS 154 -2.01439 110 GLY 152 LEU 155 -0.76296 111 ASP 153 LEU 155 -1.21763 112 ASP 153 LEU 156 -0.52752 113 HIS 154 LEU 156 -1.01988 114 HIS 154 HIS 157 -0.50011 115 LEU 155 HIS 157 -0.92330 116 LEU 155 SER 158 -0.52362 117 LEU 156 SER 158 -1.03937 118 LEU 156 THR 159 -0.55898 119 HIS 157 THR 159 -0.98577 120 SER 158 ARG 160 -0.51277 121 SER 158 LYS 161 -0.35723 122 THR 159 LYS 161 -1.18247 123 THR 159 GLN 162 -0.31733 124 ARG 160 GLN 162 -0.57275 125 LYS 161 VAL 163 -1.28923 126 LYS 161 GLU 164 -0.31752 127 GLN 162 GLU 164 -0.61391 128 VAL 163 GLU 165 -1.01085 129 VAL 163 ALA 166 -0.46437 130 GLU 164 ALA 166 -1.67732 131 ALA 166 ASP 168 -1.04564 132 ALA 166 LYS 169 -0.47036 133 GLY 167 LYS 169 -0.71325 134 PRO 171 ASP 173 -1.24136 135 PRO 171 ASP 174 -0.62598 136 ALA 172 ASP 174 -1.33100 137 ALA 172 LYS 175 -0.45582 138 ASP 173 LYS 175 -0.85343 139 ASP 174 THR 176 -0.79351 140 LYS 175 ALA 177 -0.78179 141 LYS 175 ILE 178 -0.37110 142 THR 176 ILE 178 -0.92722 143 THR 176 GLU 179 -0.38362 144 ALA 177 GLU 179 -1.00678 145 ALA 177 SER 180 -0.58096 146 ILE 178 SER 180 -1.49605 147 ILE 178 ALA 181 -0.64739 148 GLU 179 ALA 181 -1.02173 149 GLU 179 LEU 182 -0.40307 150 SER 180 LEU 182 -0.99847 151 SER 180 THR 183 -0.39061 152 ALA 181 THR 183 -1.04775 153 ALA 181 ALA 184 -0.45945 154 LEU 182 ALA 184 -1.15875 155 LEU 182 LEU 185 -0.50200 156 THR 183 LEU 185 -1.15978 157 THR 183 GLU 186 -0.43890 158 ALA 184 GLU 186 -1.12877 159 ALA 184 THR 187 -0.53965 160 LEU 185 THR 187 -1.26239 161 LEU 185 ALA 188 -0.50938 162 GLU 186 ALA 188 -1.02337 163 GLU 186 LEU 189 -0.35680 164 THR 187 LEU 189 -1.12407 165 ALA 188 LYS 190 -0.76450 166 ASP 193 ALA 195 -1.06364 167 ASP 193 ALA 196 -0.41203 168 LYS 194 ALA 196 -1.07758 169 LYS 194 ILE 197 -0.59274 170 ALA 195 ILE 197 -1.45395 171 ALA 195 GLU 198 -0.80637 172 ALA 196 GLU 198 -1.34970 173 ALA 196 ALA 199 -0.35087 174 ILE 197 ALA 199 -0.68010 175 ILE 197 LYS 200 -0.33412 176 GLU 198 LYS 200 -0.97198 177 GLU 198 MET 201 -0.37951 178 ALA 199 MET 201 -0.98665 179 ALA 199 GLN 202 -0.53730 180 LYS 200 GLN 202 -2.19626 181 LYS 200 GLU 203 -0.65323 182 MET 201 GLU 203 -1.12972 183 MET 201 LEU 204 -0.48440 184 GLN 202 LEU 204 -1.27578 185 GLN 202 ALA 205 -0.61595 186 GLU 203 ALA 205 -1.21877 187 GLU 203 GLN 206 -0.38407 188 LEU 204 GLN 206 -0.98091 189 LEU 204 VAL 207 -0.42951 190 ALA 205 VAL 207 -0.74245 191 SER 208 LYS 210 -0.88692 192 SER 208 LEU 211 -0.33549 193 GLN 209 LEU 211 -0.77403 194 GLN 209 MET 212 -0.34256 195 LYS 210 MET 212 -1.29012 196 LYS 210 GLU 213 -0.48365 197 LEU 211 GLU 213 -1.20124 198 LEU 211 ILE 214 -0.64001 199 MET 212 ILE 214 -1.26611 200 MET 212 ALA 215 -0.54570 201 GLU 213 ALA 215 -0.90496 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 52 55 66 63 antiparallel beta 8 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.403363666127310 1 roznica 0.401775120127502 1 roznica 0.400198168614864 1 roznica 0.398633946651535 1 roznica 0.397083549865753 1 roznica 0.395548040297779 1 roznica 0.394028451473659 1 roznica 0.392525792637051 1 roznica 0.391041052083812 1 roznica 0.389575199533596 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 ASN 45 PRO 77 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 ASN 105 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 SER 106 LYS 108 188 ILE 114 ALA 116 189 ILE 114 SER 117 190 LYS 115 SER 117 191 ALA 116 SER 118 192 LEU 120 GLU 122 193 LEU 120 ASP 123 194 LEU 120 GLU 124 195 ASN 121 ASP 123 196 ASN 121 GLU 124 197 ASN 121 ILE 125 198 GLU 122 GLU 124 199 GLU 122 ILE 125 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 ALA 134 ALA 136 225 ASN 135 GLU 137 226 ASN 135 ALA 138 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 GLU 137 ASP 139 230 GLU 137 ARG 140 231 GLU 137 LYS 141 232 ALA 138 ARG 140 233 ALA 138 LYS 141 234 ALA 138 PHE 142 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ASP 139 GLU 143 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 LYS 141 GLU 143 241 LYS 141 GLU 144 242 PHE 142 GLU 144 243 PHE 142 LEU 145 244 GLU 143 LEU 145 245 GLU 143 VAL 146 246 GLU 144 VAL 146 247 GLU 144 GLN 147 248 LEU 145 GLN 147 249 LEU 145 THR 148 250 LEU 145 ARG 149 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 ASP 193 ILE 197 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 LYS 200 LEU 204 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.498790790596 VDW energy between peptide-group centers: -384.680727026618 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.62044 2 VAL 7 ASN 28 -0.65144 3 VAL 7 THR 29 -0.64918 4 THR 8 LYS 27 -0.30714 5 PRO 9 LYS 27 -0.40593 6 LEU 10 ALA 26 -0.46130 7 LEU 10 GLN 55 -0.50331 8 LEU 10 GLY 56 -0.30718 9 SER 11 ILE 25 -0.72408 10 SER 11 GLN 55 -0.96243 11 LEU 12 THR 23 -0.45195 12 LEU 12 LEU 24 -0.38148 13 LEU 12 LEU 54 -0.61913 14 GLY 13 THR 22 -0.32964 15 GLY 13 VAL 53 -0.51776 16 ILE 14 MET 21 -0.36982 17 GLU 15 GLY 19 -0.54472 18 GLU 15 VAL 20 -0.88616 19 THR 16 GLY 18 -1.60999 20 GLY 19 ARG 60 -0.66664 21 VAL 20 LYS 59 -0.46206 22 VAL 20 ARG 60 -0.67182 23 ALA 26 ASN 28 -0.55600 24 PRO 32 ILE 91 -0.38045 25 THR 33 ASP 90 -0.48764 26 LYS 34 THR 88 -0.32635 27 LYS 34 PHE 89 -0.44875 28 HIS 35 THR 88 -0.45995 29 SER 36 VAL 87 -0.46347 30 PHE 39 ARG 219 -0.89367 31 THR 41 ARG 80 -0.31778 32 GLU 43 ASN 45 -0.63746 33 GLU 43 PRO 79 -0.69656 34 ASP 44 ALA 78 -0.30784 35 SER 47 ASP 73 -0.32307 36 SER 47 GLY 74 -0.37773 37 ALA 48 LEU 72 -0.41695 38 VAL 49 THR 223 -0.79448 39 SER 50 PHE 70 -0.66716 40 ILE 51 GLN 69 -0.79457 41 HIS 52 GLY 68 -0.64230 42 VAL 53 SER 66 -0.99210 43 LEU 54 ASN 64 -0.35964 44 LEU 54 LYS 65 -0.60885 45 GLN 55 ASN 64 -0.30092 46 ARG 60 ALA 62 -1.01204 47 ALA 61 ASP 63 -0.86733 48 ILE 85 ALA 101 -0.57755 49 ILE 85 LYS 102 -0.31715 50 PHE 89 HIS 98 -0.43485 51 ASP 90 LEU 97 -0.67382 52 ILE 91 GLY 95 -0.46255 53 ILE 91 ILE 96 -0.43735 54 ASP 92 ASP 94 -0.97807 55 ILE 96 ILE 114 -0.34345 56 LEU 97 THR 113 -0.50001 57 HIS 98 ILE 112 -0.56248 58 VAL 99 LYS 111 -0.47513 59 SER 100 GLU 109 -0.42068 60 SER 100 GLN 110 -0.50699 61 ALA 101 LYS 108 -0.35678 62 LYS 102 GLY 107 -0.62788 63 LYS 102 LYS 108 -0.31161 64 ASP 103 ASN 105 -0.67300 65 LYS 115 SER 117 -0.91401 66 LEU 120 GLU 124 -0.42390 67 ASN 121 ASP 123 -1.10095 68 ASN 121 GLU 124 -0.61302 69 GLU 122 GLU 124 -1.52494 70 GLU 122 ILE 125 -0.46854 71 ASP 123 ILE 125 -0.89853 72 ASP 123 GLN 126 -0.39868 73 GLU 124 GLN 126 -1.41081 74 GLU 124 LYS 127 -0.60092 75 ILE 125 LYS 127 -1.58006 76 ILE 125 MET 128 -0.44583 77 GLN 126 MET 128 -1.36118 78 GLN 126 VAL 129 -0.74611 79 LYS 127 VAL 129 -1.61957 80 LYS 127 ARG 130 -0.57169 81 MET 128 ARG 130 -0.86433 82 MET 128 ASP 131 -0.44535 83 VAL 129 ASP 131 -0.99638 84 ASP 131 GLU 133 -1.38682 85 ASP 131 ALA 134 -0.44427 86 ALA 132 ALA 134 -0.94195 87 ALA 132 ASN 135 -0.63729 88 GLU 133 ASN 135 -1.51548 89 ASN 135 GLU 137 -1.18145 90 ASN 135 ALA 138 -0.47762 91 ALA 136 ALA 138 -1.12044 92 ALA 136 ASP 139 -0.59677 93 GLU 137 ASP 139 -2.05086 94 GLU 137 ARG 140 -0.69833 95 ALA 138 ARG 140 -1.32984 96 ALA 138 LYS 141 -0.61357 97 ASP 139 LYS 141 -1.14389 98 ASP 139 PHE 142 -0.34378 99 ARG 140 PHE 142 -0.62927 100 ARG 140 GLU 143 -0.42484 101 LYS 141 GLU 143 -1.49860 102 LYS 141 GLU 144 -0.42901 103 PHE 142 GLU 144 -0.88574 104 PHE 142 LEU 145 -0.41781 105 GLU 143 LEU 145 -1.58027 106 GLU 143 VAL 146 -0.42666 107 GLU 144 VAL 146 -0.73214 108 GLU 144 GLN 147 -0.35209 109 LEU 145 GLN 147 -1.06775 110 LEU 145 THR 148 -0.32747 111 VAL 146 THR 148 -0.63354 112 VAL 146 ARG 149 -0.41343 113 GLN 147 ARG 149 -1.18590 114 GLN 147 ASN 150 -0.47775 115 THR 148 ASN 150 -0.96242 116 THR 148 GLN 151 -0.34176 117 ARG 149 GLN 151 -1.61680 118 ARG 149 GLY 152 -0.54922 119 ASN 150 GLY 152 -1.09921 120 ASN 150 ASP 153 -0.34894 121 GLN 151 ASP 153 -1.14190 122 GLN 151 HIS 154 -0.55120 123 GLY 152 HIS 154 -1.97922 124 GLY 152 LEU 155 -0.75999 125 ASP 153 LEU 155 -1.21352 126 ASP 153 LEU 156 -0.52718 127 HIS 154 LEU 156 -1.03114 128 HIS 154 HIS 157 -0.50673 129 LEU 155 HIS 157 -0.92882 130 LEU 155 SER 158 -0.52203 131 LEU 156 SER 158 -1.02173 132 LEU 156 THR 159 -0.53903 133 HIS 157 THR 159 -0.98414 134 SER 158 ARG 160 -0.54840 135 SER 158 LYS 161 -0.37924 136 THR 159 LYS 161 -1.22456 137 THR 159 GLN 162 -0.31769 138 ARG 160 GLN 162 -0.57665 139 LYS 161 VAL 163 -1.20200 140 LYS 161 GLU 164 -0.32426 141 GLN 162 GLU 164 -0.68934 142 VAL 163 GLU 165 -1.07392 143 VAL 163 ALA 166 -0.46960 144 GLU 164 ALA 166 -1.53141 145 ALA 166 ASP 168 -1.04170 146 ALA 166 LYS 169 -0.46465 147 GLY 167 LYS 169 -0.70277 148 PRO 171 ASP 173 -1.22075 149 PRO 171 ASP 174 -0.62501 150 ALA 172 ASP 174 -1.34482 151 ALA 172 LYS 175 -0.46046 152 ASP 173 LYS 175 -0.85404 153 ASP 174 THR 176 -0.78865 154 LYS 175 ALA 177 -0.79133 155 LYS 175 ILE 178 -0.37521 156 THR 176 ILE 178 -0.92558 157 THR 176 GLU 179 -0.38281 158 ALA 177 GLU 179 -1.01393 159 ALA 177 SER 180 -0.57231 160 ILE 178 SER 180 -1.45835 161 ILE 178 ALA 181 -0.64436 162 GLU 179 ALA 181 -1.03930 163 GLU 179 LEU 182 -0.40633 164 SER 180 LEU 182 -1.00202 165 SER 180 THR 183 -0.39391 166 ALA 181 THR 183 -1.04291 167 ALA 181 ALA 184 -0.45833 168 LEU 182 ALA 184 -1.15703 169 LEU 182 LEU 185 -0.50060 170 THR 183 LEU 185 -1.15168 171 THR 183 GLU 186 -0.43603 172 ALA 184 GLU 186 -1.11283 173 ALA 184 THR 187 -0.54403 174 LEU 185 THR 187 -1.27828 175 LEU 185 ALA 188 -0.51434 176 GLU 186 ALA 188 -1.02073 177 GLU 186 LEU 189 -0.35441 178 THR 187 LEU 189 -1.11294 179 ALA 188 LYS 190 -0.74671 180 ASP 193 ALA 195 -1.06323 181 ASP 193 ALA 196 -0.41604 182 LYS 194 ALA 196 -1.09788 183 LYS 194 ILE 197 -0.59269 184 ALA 195 ILE 197 -1.43186 185 ALA 195 GLU 198 -0.79224 186 ALA 196 GLU 198 -1.33724 187 ALA 196 ALA 199 -0.35406 188 ILE 197 ALA 199 -0.69028 189 ILE 197 LYS 200 -0.34621 190 GLU 198 LYS 200 -1.02043 191 GLU 198 MET 201 -0.38640 192 ALA 199 MET 201 -0.96507 193 ALA 199 GLN 202 -0.52250 194 LYS 200 GLN 202 -2.08875 195 LYS 200 GLU 203 -0.63323 196 MET 201 GLU 203 -1.12370 197 MET 201 LEU 204 -0.48958 198 GLN 202 LEU 204 -1.30126 199 GLN 202 ALA 205 -0.62894 200 GLU 203 ALA 205 -1.23574 201 GLU 203 GLN 206 -0.38348 202 LEU 204 GLN 206 -0.96549 203 LEU 204 VAL 207 -0.42531 204 ALA 205 VAL 207 -0.74392 205 SER 208 LYS 210 -0.88520 206 SER 208 LEU 211 -0.33965 207 GLN 209 LEU 211 -0.78439 208 GLN 209 MET 212 -0.34511 209 LYS 210 MET 212 -1.28059 210 LYS 210 GLU 213 -0.47924 211 LEU 211 GLU 213 -1.19020 212 LEU 211 ILE 214 -0.63081 213 MET 212 ILE 214 -1.24936 214 MET 212 ALA 215 -0.54704 215 GLU 213 ALA 215 -0.92289 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.62044 2 VAL 7 ASN 28 -0.65144 3 PRO 9 LYS 27 -0.40593 4 LEU 10 ALA 26 -0.46130 5 LEU 10 GLY 56 -0.30718 6 SER 11 ILE 25 -0.72408 7 SER 11 GLN 55 -0.96243 8 LEU 12 THR 23 -0.45195 9 LEU 12 LEU 54 -0.61913 10 GLY 13 THR 22 -0.32964 11 GLY 13 VAL 53 -0.51776 12 ILE 14 MET 21 -0.36982 13 GLU 15 VAL 20 -0.88616 14 THR 16 GLY 18 -1.60999 15 VAL 20 ARG 60 -0.67182 16 ALA 26 ASN 28 -0.55600 17 PRO 32 ILE 91 -0.38045 18 THR 33 ASP 90 -0.48764 19 LYS 34 PHE 89 -0.44875 20 HIS 35 THR 88 -0.45995 21 SER 36 VAL 87 -0.46347 22 PHE 39 ARG 219 -0.89367 23 THR 41 ARG 80 -0.31778 24 GLU 43 ASN 45 -0.63746 25 GLU 43 PRO 79 -0.69656 26 ASP 44 ALA 78 -0.30784 27 SER 47 GLY 74 -0.37773 28 ALA 48 LEU 72 -0.41695 29 VAL 49 THR 223 -0.79448 30 SER 50 PHE 70 -0.66716 31 ILE 51 GLN 69 -0.79457 32 HIS 52 GLY 68 -0.64230 33 VAL 53 SER 66 -0.99210 34 LEU 54 LYS 65 -0.60885 35 GLN 55 ASN 64 -0.30092 36 ARG 60 ALA 62 -1.01204 37 ALA 61 ASP 63 -0.86733 38 ILE 85 ALA 101 -0.57755 39 PHE 89 HIS 98 -0.43485 40 ASP 90 LEU 97 -0.67382 41 ILE 91 GLY 95 -0.46255 42 ASP 92 ASP 94 -0.97807 43 ILE 96 ILE 114 -0.34345 44 LEU 97 THR 113 -0.50001 45 HIS 98 ILE 112 -0.56248 46 VAL 99 LYS 111 -0.47513 47 SER 100 GLN 110 -0.50699 48 ALA 101 LYS 108 -0.35678 49 LYS 102 GLY 107 -0.62788 50 ASP 103 ASN 105 -0.67300 51 LYS 115 SER 117 -0.91401 52 LEU 120 GLU 124 -0.42390 53 ASN 121 ASP 123 -1.10095 54 ASN 121 GLU 124 -0.61302 55 GLU 122 GLU 124 -1.52494 56 GLU 122 ILE 125 -0.46854 57 ASP 123 ILE 125 -0.89853 58 ASP 123 GLN 126 -0.39868 59 GLU 124 GLN 126 -1.41081 60 GLU 124 LYS 127 -0.60092 61 ILE 125 LYS 127 -1.58006 62 ILE 125 MET 128 -0.44583 63 GLN 126 MET 128 -1.36118 64 GLN 126 VAL 129 -0.74611 65 LYS 127 VAL 129 -1.61957 66 LYS 127 ARG 130 -0.57169 67 MET 128 ARG 130 -0.86433 68 MET 128 ASP 131 -0.44535 69 VAL 129 ASP 131 -0.99638 70 ASP 131 GLU 133 -1.38682 71 ASP 131 ALA 134 -0.44427 72 ALA 132 ALA 134 -0.94195 73 ALA 132 ASN 135 -0.63729 74 GLU 133 ASN 135 -1.51548 75 ASN 135 GLU 137 -1.18145 76 ASN 135 ALA 138 -0.47762 77 ALA 136 ALA 138 -1.12044 78 ALA 136 ASP 139 -0.59677 79 GLU 137 ASP 139 -2.05086 80 GLU 137 ARG 140 -0.69833 81 ALA 138 ARG 140 -1.32984 82 ALA 138 LYS 141 -0.61357 83 ASP 139 LYS 141 -1.14389 84 ASP 139 PHE 142 -0.34378 85 ARG 140 PHE 142 -0.62927 86 ARG 140 GLU 143 -0.42484 87 LYS 141 GLU 143 -1.49860 88 LYS 141 GLU 144 -0.42901 89 PHE 142 GLU 144 -0.88574 90 PHE 142 LEU 145 -0.41781 91 GLU 143 LEU 145 -1.58027 92 GLU 143 VAL 146 -0.42666 93 GLU 144 VAL 146 -0.73214 94 GLU 144 GLN 147 -0.35209 95 LEU 145 GLN 147 -1.06775 96 LEU 145 THR 148 -0.32747 97 VAL 146 THR 148 -0.63354 98 VAL 146 ARG 149 -0.41343 99 GLN 147 ARG 149 -1.18590 100 GLN 147 ASN 150 -0.47775 101 THR 148 ASN 150 -0.96242 102 THR 148 GLN 151 -0.34176 103 ARG 149 GLN 151 -1.61680 104 ARG 149 GLY 152 -0.54922 105 ASN 150 GLY 152 -1.09921 106 ASN 150 ASP 153 -0.34894 107 GLN 151 ASP 153 -1.14190 108 GLN 151 HIS 154 -0.55120 109 GLY 152 HIS 154 -1.97922 110 GLY 152 LEU 155 -0.75999 111 ASP 153 LEU 155 -1.21352 112 ASP 153 LEU 156 -0.52718 113 HIS 154 LEU 156 -1.03114 114 HIS 154 HIS 157 -0.50673 115 LEU 155 HIS 157 -0.92882 116 LEU 155 SER 158 -0.52203 117 LEU 156 SER 158 -1.02173 118 LEU 156 THR 159 -0.53903 119 HIS 157 THR 159 -0.98414 120 SER 158 ARG 160 -0.54840 121 SER 158 LYS 161 -0.37924 122 THR 159 LYS 161 -1.22456 123 THR 159 GLN 162 -0.31769 124 ARG 160 GLN 162 -0.57665 125 LYS 161 VAL 163 -1.20200 126 LYS 161 GLU 164 -0.32426 127 GLN 162 GLU 164 -0.68934 128 VAL 163 GLU 165 -1.07392 129 VAL 163 ALA 166 -0.46960 130 GLU 164 ALA 166 -1.53141 131 ALA 166 ASP 168 -1.04170 132 ALA 166 LYS 169 -0.46465 133 GLY 167 LYS 169 -0.70277 134 PRO 171 ASP 173 -1.22075 135 PRO 171 ASP 174 -0.62501 136 ALA 172 ASP 174 -1.34482 137 ALA 172 LYS 175 -0.46046 138 ASP 173 LYS 175 -0.85404 139 ASP 174 THR 176 -0.78865 140 LYS 175 ALA 177 -0.79133 141 LYS 175 ILE 178 -0.37521 142 THR 176 ILE 178 -0.92558 143 THR 176 GLU 179 -0.38281 144 ALA 177 GLU 179 -1.01393 145 ALA 177 SER 180 -0.57231 146 ILE 178 SER 180 -1.45835 147 ILE 178 ALA 181 -0.64436 148 GLU 179 ALA 181 -1.03930 149 GLU 179 LEU 182 -0.40633 150 SER 180 LEU 182 -1.00202 151 SER 180 THR 183 -0.39391 152 ALA 181 THR 183 -1.04291 153 ALA 181 ALA 184 -0.45833 154 LEU 182 ALA 184 -1.15703 155 LEU 182 LEU 185 -0.50060 156 THR 183 LEU 185 -1.15168 157 THR 183 GLU 186 -0.43603 158 ALA 184 GLU 186 -1.11283 159 ALA 184 THR 187 -0.54403 160 LEU 185 THR 187 -1.27828 161 LEU 185 ALA 188 -0.51434 162 GLU 186 ALA 188 -1.02073 163 GLU 186 LEU 189 -0.35441 164 THR 187 LEU 189 -1.11294 165 ALA 188 LYS 190 -0.74671 166 ASP 193 ALA 195 -1.06323 167 ASP 193 ALA 196 -0.41604 168 LYS 194 ALA 196 -1.09788 169 LYS 194 ILE 197 -0.59269 170 ALA 195 ILE 197 -1.43186 171 ALA 195 GLU 198 -0.79224 172 ALA 196 GLU 198 -1.33724 173 ALA 196 ALA 199 -0.35406 174 ILE 197 ALA 199 -0.69028 175 ILE 197 LYS 200 -0.34621 176 GLU 198 LYS 200 -1.02043 177 GLU 198 MET 201 -0.38640 178 ALA 199 MET 201 -0.96507 179 ALA 199 GLN 202 -0.52250 180 LYS 200 GLN 202 -2.08875 181 LYS 200 GLU 203 -0.63323 182 MET 201 GLU 203 -1.12370 183 MET 201 LEU 204 -0.48958 184 GLN 202 LEU 204 -1.30126 185 GLN 202 ALA 205 -0.62894 186 GLU 203 ALA 205 -1.23574 187 GLU 203 GLN 206 -0.38348 188 LEU 204 GLN 206 -0.96549 189 LEU 204 VAL 207 -0.42531 190 ALA 205 VAL 207 -0.74392 191 SER 208 LYS 210 -0.88520 192 SER 208 LEU 211 -0.33965 193 GLN 209 LEU 211 -0.78439 194 GLN 209 MET 212 -0.34511 195 LYS 210 MET 212 -1.28059 196 LYS 210 GLU 213 -0.47924 197 LEU 211 GLU 213 -1.19020 198 LEU 211 ILE 214 -0.63081 199 MET 212 ILE 214 -1.24936 200 MET 212 ALA 215 -0.54704 201 GLU 213 ALA 215 -0.92289 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.388129584590647 1 roznica 0.386704743606567 1 roznica 0.385301594819138 1 roznica 0.383921038165748 1 roznica 0.382563953205442 1 roznica 0.381231196284502 1 roznica 0.379923596989315 1 roznica 0.378641954011065 1 roznica 0.377387030487953 1 roznica 0.376159549006564 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 ASN 45 PRO 77 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 ASN 105 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 SER 106 LYS 108 188 ILE 114 ALA 116 189 ILE 114 SER 117 190 LYS 115 SER 117 191 ALA 116 SER 118 192 LEU 120 GLU 122 193 LEU 120 ASP 123 194 LEU 120 GLU 124 195 ASN 121 ASP 123 196 ASN 121 GLU 124 197 ASN 121 ILE 125 198 GLU 122 GLU 124 199 GLU 122 ILE 125 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 ALA 134 ALA 136 225 ASN 135 GLU 137 226 ASN 135 ALA 138 227 ASN 135 ASP 139 228 ALA 136 ALA 138 229 ALA 136 ASP 139 230 GLU 137 ASP 139 231 GLU 137 ARG 140 232 GLU 137 LYS 141 233 ALA 138 ARG 140 234 ALA 138 LYS 141 235 ALA 138 PHE 142 236 ASP 139 LYS 141 237 ASP 139 PHE 142 238 ASP 139 GLU 143 239 ARG 140 PHE 142 240 ARG 140 GLU 143 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 LEU 145 GLN 147 250 LEU 145 THR 148 251 LEU 145 ARG 149 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLN 151 LEU 155 266 GLY 152 HIS 154 267 GLY 152 LEU 155 268 GLY 152 LEU 156 269 ASP 153 LEU 155 270 ASP 153 LEU 156 271 ASP 153 HIS 157 272 HIS 154 LEU 156 273 HIS 154 HIS 157 274 HIS 154 SER 158 275 LEU 155 HIS 157 276 LEU 155 SER 158 277 LEU 155 THR 159 278 LEU 156 SER 158 279 LEU 156 THR 159 280 HIS 157 THR 159 281 HIS 157 ARG 160 282 SER 158 ARG 160 283 SER 158 LYS 161 284 SER 158 GLN 162 285 THR 159 LYS 161 286 THR 159 GLN 162 287 ARG 160 GLN 162 288 ARG 160 VAL 163 289 LYS 161 VAL 163 290 LYS 161 GLU 164 291 GLN 162 GLU 164 292 GLN 162 GLU 165 293 VAL 163 GLU 165 294 VAL 163 ALA 166 295 GLU 164 ALA 166 296 GLU 165 GLY 167 297 ALA 166 ASP 168 298 ALA 166 LYS 169 299 GLY 167 LYS 169 300 ASP 168 LEU 170 301 LEU 170 ALA 172 302 LEU 170 ASP 173 303 LEU 170 ASP 174 304 PRO 171 ASP 173 305 PRO 171 ASP 174 306 PRO 171 LYS 175 307 ALA 172 ASP 174 308 ALA 172 LYS 175 309 ASP 173 LYS 175 310 ASP 173 THR 176 311 ASP 174 THR 176 312 ASP 174 ALA 177 313 LYS 175 ALA 177 314 LYS 175 ILE 178 315 THR 176 ILE 178 316 THR 176 GLU 179 317 ALA 177 GLU 179 318 ALA 177 SER 180 319 ALA 177 ALA 181 320 ILE 178 SER 180 321 ILE 178 ALA 181 322 ILE 178 LEU 182 323 GLU 179 ALA 181 324 GLU 179 LEU 182 325 SER 180 LEU 182 326 SER 180 THR 183 327 ALA 181 THR 183 328 ALA 181 ALA 184 329 LEU 182 ALA 184 330 LEU 182 LEU 185 331 THR 183 LEU 185 332 THR 183 GLU 186 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 LYS 200 LEU 204 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -210.634496590577 VDW energy between peptide-group centers: -389.625138627510 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.61933 2 VAL 7 ASN 28 -0.65826 3 VAL 7 THR 29 -0.64084 4 THR 8 LYS 27 -0.30861 5 PRO 9 LYS 27 -0.40838 6 LEU 10 ALA 26 -0.45442 7 LEU 10 GLN 55 -0.50132 8 LEU 10 GLY 56 -0.30862 9 SER 11 ILE 25 -0.72440 10 SER 11 GLN 55 -0.96131 11 LEU 12 THR 23 -0.45645 12 LEU 12 LEU 24 -0.38066 13 LEU 12 LEU 54 -0.62718 14 GLY 13 THR 22 -0.33041 15 GLY 13 VAL 53 -0.52565 16 ILE 14 MET 21 -0.37078 17 GLU 15 GLY 19 -0.54057 18 GLU 15 VAL 20 -0.89706 19 THR 16 GLY 18 -1.55380 20 GLY 19 ARG 60 -0.66581 21 VAL 20 LYS 59 -0.45176 22 VAL 20 ARG 60 -0.66440 23 ALA 26 ASN 28 -0.54496 24 PRO 32 ILE 91 -0.38219 25 THR 33 ASP 90 -0.48524 26 LYS 34 THR 88 -0.32951 27 LYS 34 PHE 89 -0.45777 28 HIS 35 THR 88 -0.46622 29 SER 36 VAL 87 -0.45557 30 PHE 39 ARG 219 -0.89303 31 THR 41 ARG 80 -0.31836 32 GLU 43 ASN 45 -0.66637 33 GLU 43 PRO 79 -0.61004 34 ASP 44 ALA 78 -0.30634 35 SER 47 ASP 73 -0.32426 36 SER 47 GLY 74 -0.36621 37 ALA 48 LEU 72 -0.41195 38 VAL 49 THR 223 -0.78505 39 SER 50 PHE 70 -0.68112 40 ILE 51 GLN 69 -0.81510 41 HIS 52 GLY 68 -0.64326 42 VAL 53 SER 66 -0.98447 43 LEU 54 ASN 64 -0.36062 44 LEU 54 LYS 65 -0.60598 45 GLN 55 ASN 64 -0.30073 46 ARG 60 ALA 62 -0.99679 47 ALA 61 ASP 63 -0.86584 48 ILE 85 ALA 101 -0.57343 49 ILE 85 LYS 102 -0.30873 50 PHE 89 HIS 98 -0.43083 51 ASP 90 LEU 97 -0.67602 52 ILE 91 GLY 95 -0.46441 53 ILE 91 ILE 96 -0.43539 54 ASP 92 ASP 94 -0.97072 55 ILE 96 ILE 114 -0.34714 56 LEU 97 THR 113 -0.50382 57 HIS 98 ILE 112 -0.55864 58 VAL 99 LYS 111 -0.47686 59 SER 100 GLU 109 -0.41563 60 SER 100 GLN 110 -0.50673 61 ALA 101 LYS 108 -0.35950 62 LYS 102 GLY 107 -0.63089 63 LYS 102 LYS 108 -0.30873 64 ASP 103 ASN 105 -0.66837 65 LYS 115 SER 117 -0.90217 66 LEU 120 GLU 124 -0.40775 67 ASN 121 ASP 123 -1.05890 68 ASN 121 GLU 124 -0.54963 69 GLU 122 GLU 124 -1.34996 70 GLU 122 ILE 125 -0.46260 71 ASP 123 ILE 125 -0.97532 72 ASP 123 GLN 126 -0.43101 73 GLU 124 GLN 126 -1.51657 74 GLU 124 LYS 127 -0.61126 75 ILE 125 LYS 127 -1.48757 76 ILE 125 MET 128 -0.43420 77 GLN 126 MET 128 -1.25792 78 GLN 126 VAL 129 -0.70379 79 LYS 127 VAL 129 -1.66189 80 LYS 127 ARG 130 -0.57659 81 MET 128 ARG 130 -0.86766 82 MET 128 ASP 131 -0.44609 83 VAL 129 ASP 131 -0.98384 84 ARG 130 ALA 132 -0.51057 85 ASP 131 GLU 133 -1.43632 86 ASP 131 ALA 134 -0.45281 87 ALA 132 ALA 134 -0.94719 88 ALA 132 ASN 135 -0.58429 89 GLU 133 ASN 135 -1.31315 90 ASN 135 GLU 137 -1.23900 91 ASN 135 ALA 138 -0.49630 92 ALA 136 ALA 138 -1.11222 93 ALA 136 ASP 139 -0.58076 94 GLU 137 ASP 139 -1.87702 95 GLU 137 ARG 140 -0.65847 96 ALA 138 ARG 140 -1.34613 97 ALA 138 LYS 141 -0.60638 98 ASP 139 LYS 141 -1.13537 99 ASP 139 PHE 142 -0.37091 100 ARG 140 PHE 142 -0.68083 101 ARG 140 GLU 143 -0.44555 102 LYS 141 GLU 143 -1.52878 103 LYS 141 GLU 144 -0.42439 104 PHE 142 GLU 144 -0.86174 105 PHE 142 LEU 145 -0.40362 106 GLU 143 LEU 145 -1.45169 107 GLU 143 VAL 146 -0.41109 108 GLU 144 VAL 146 -0.75772 109 GLU 144 GLN 147 -0.35379 110 LEU 145 GLN 147 -1.05741 111 LEU 145 THR 148 -0.34880 112 VAL 146 THR 148 -0.66479 113 VAL 146 ARG 149 -0.43321 114 GLN 147 ARG 149 -1.22480 115 GLN 147 ASN 150 -0.48154 116 THR 148 ASN 150 -0.95169 117 THR 148 GLN 151 -0.34276 118 ARG 149 GLN 151 -1.48987 119 ARG 149 GLY 152 -0.52221 120 ASN 150 GLY 152 -1.10215 121 ASN 150 ASP 153 -0.35472 122 GLN 151 ASP 153 -1.15914 123 GLN 151 HIS 154 -0.55639 124 GLY 152 HIS 154 -1.94938 125 GLY 152 LEU 155 -0.75659 126 ASP 153 LEU 155 -1.20878 127 ASP 153 LEU 156 -0.52728 128 HIS 154 LEU 156 -1.04436 129 HIS 154 HIS 157 -0.51424 130 LEU 155 HIS 157 -0.93598 131 LEU 155 SER 158 -0.52008 132 LEU 156 SER 158 -1.00389 133 LEU 156 THR 159 -0.52024 134 HIS 157 THR 159 -0.97944 135 SER 158 ARG 160 -0.58559 136 SER 158 LYS 161 -0.39854 137 THR 159 LYS 161 -1.25247 138 THR 159 GLN 162 -0.31605 139 ARG 160 GLN 162 -0.57201 140 LYS 161 VAL 163 -1.14366 141 LYS 161 GLU 164 -0.33352 142 GLN 162 GLU 164 -0.76397 143 VAL 163 GLU 165 -1.13333 144 VAL 163 ALA 166 -0.47240 145 GLU 164 ALA 166 -1.38576 146 ALA 166 ASP 168 -1.03990 147 ALA 166 LYS 169 -0.46197 148 GLY 167 LYS 169 -0.69549 149 PRO 171 ASP 173 -1.19886 150 PRO 171 ASP 174 -0.62404 151 ALA 172 ASP 174 -1.36252 152 ALA 172 LYS 175 -0.46658 153 ASP 173 LYS 175 -0.85808 154 ASP 174 THR 176 -0.78253 155 LYS 175 ALA 177 -0.80084 156 LYS 175 ILE 178 -0.37984 157 THR 176 ILE 178 -0.93290 158 THR 176 GLU 179 -0.38234 159 ALA 177 GLU 179 -1.01734 160 ALA 177 SER 180 -0.56400 161 ILE 178 SER 180 -1.42877 162 ILE 178 ALA 181 -0.63991 163 GLU 179 ALA 181 -1.05468 164 GLU 179 LEU 182 -0.40975 165 SER 180 LEU 182 -1.00501 166 SER 180 THR 183 -0.39786 167 ALA 181 THR 183 -1.04236 168 ALA 181 ALA 184 -0.45762 169 LEU 182 ALA 184 -1.15218 170 LEU 182 LEU 185 -0.49889 171 THR 183 LEU 185 -1.14468 172 THR 183 GLU 186 -0.43325 173 ALA 184 GLU 186 -1.10106 174 ALA 184 THR 187 -0.54920 175 LEU 185 THR 187 -1.29586 176 LEU 185 ALA 188 -0.51937 177 GLU 186 ALA 188 -1.01879 178 GLU 186 LEU 189 -0.35165 179 THR 187 LEU 189 -1.10178 180 ALA 188 LYS 190 -0.72977 181 ASP 193 ALA 195 -1.06443 182 ASP 193 ALA 196 -0.41978 183 LYS 194 ALA 196 -1.11784 184 LYS 194 ILE 197 -0.59158 185 ALA 195 ILE 197 -1.41149 186 ALA 195 GLU 198 -0.78048 187 ALA 196 GLU 198 -1.32508 188 ALA 196 ALA 199 -0.35826 189 ILE 197 ALA 199 -0.70519 190 ILE 197 LYS 200 -0.35809 191 GLU 198 LYS 200 -1.05905 192 GLU 198 MET 201 -0.39235 193 ALA 199 MET 201 -0.95229 194 ALA 199 GLN 202 -0.50710 195 LYS 200 GLN 202 -2.00085 196 LYS 200 GLU 203 -0.61603 197 MET 201 GLU 203 -1.12078 198 MET 201 LEU 204 -0.49528 199 GLN 202 LEU 204 -1.33404 200 GLN 202 ALA 205 -0.64172 201 GLU 203 ALA 205 -1.24663 202 GLU 203 GLN 206 -0.38266 203 LEU 204 GLN 206 -0.95126 204 LEU 204 VAL 207 -0.41889 205 ALA 205 VAL 207 -0.74422 206 SER 208 LYS 210 -0.88535 207 SER 208 LEU 211 -0.34470 208 GLN 209 LEU 211 -0.79451 209 GLN 209 MET 212 -0.34731 210 LYS 210 MET 212 -1.26521 211 LYS 210 GLU 213 -0.47471 212 LEU 211 GLU 213 -1.17998 213 LEU 211 ILE 214 -0.62144 214 MET 212 ILE 214 -1.22790 215 MET 212 ALA 215 -0.54766 216 GLU 213 ALA 215 -0.94088 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.61933 2 VAL 7 ASN 28 -0.65826 3 PRO 9 LYS 27 -0.40838 4 LEU 10 ALA 26 -0.45442 5 LEU 10 GLY 56 -0.30862 6 SER 11 ILE 25 -0.72440 7 SER 11 GLN 55 -0.96131 8 LEU 12 THR 23 -0.45645 9 LEU 12 LEU 54 -0.62718 10 GLY 13 THR 22 -0.33041 11 GLY 13 VAL 53 -0.52565 12 ILE 14 MET 21 -0.37078 13 GLU 15 VAL 20 -0.89706 14 THR 16 GLY 18 -1.55380 15 GLY 19 ARG 60 -0.66581 16 VAL 20 LYS 59 -0.45176 17 ALA 26 ASN 28 -0.54496 18 PRO 32 ILE 91 -0.38219 19 THR 33 ASP 90 -0.48524 20 LYS 34 PHE 89 -0.45777 21 HIS 35 THR 88 -0.46622 22 SER 36 VAL 87 -0.45557 23 PHE 39 ARG 219 -0.89303 24 THR 41 ARG 80 -0.31836 25 GLU 43 ASN 45 -0.66637 26 GLU 43 PRO 79 -0.61004 27 ASP 44 ALA 78 -0.30634 28 SER 47 GLY 74 -0.36621 29 ALA 48 LEU 72 -0.41195 30 VAL 49 THR 223 -0.78505 31 SER 50 PHE 70 -0.68112 32 ILE 51 GLN 69 -0.81510 33 HIS 52 GLY 68 -0.64326 34 VAL 53 SER 66 -0.98447 35 LEU 54 LYS 65 -0.60598 36 GLN 55 ASN 64 -0.30073 37 ARG 60 ALA 62 -0.99679 38 ALA 61 ASP 63 -0.86584 39 ILE 85 ALA 101 -0.57343 40 PHE 89 HIS 98 -0.43083 41 ASP 90 LEU 97 -0.67602 42 ILE 91 GLY 95 -0.46441 43 ASP 92 ASP 94 -0.97072 44 ILE 96 ILE 114 -0.34714 45 LEU 97 THR 113 -0.50382 46 HIS 98 ILE 112 -0.55864 47 VAL 99 LYS 111 -0.47686 48 SER 100 GLN 110 -0.50673 49 ALA 101 LYS 108 -0.35950 50 LYS 102 GLY 107 -0.63089 51 ASP 103 ASN 105 -0.66837 52 LYS 115 SER 117 -0.90217 53 LEU 120 GLU 124 -0.40775 54 ASN 121 ASP 123 -1.05890 55 ASN 121 GLU 124 -0.54963 56 GLU 122 GLU 124 -1.34996 57 GLU 122 ILE 125 -0.46260 58 ASP 123 ILE 125 -0.97532 59 ASP 123 GLN 126 -0.43101 60 GLU 124 GLN 126 -1.51657 61 GLU 124 LYS 127 -0.61126 62 ILE 125 LYS 127 -1.48757 63 ILE 125 MET 128 -0.43420 64 GLN 126 MET 128 -1.25792 65 GLN 126 VAL 129 -0.70379 66 LYS 127 VAL 129 -1.66189 67 LYS 127 ARG 130 -0.57659 68 MET 128 ARG 130 -0.86766 69 MET 128 ASP 131 -0.44609 70 VAL 129 ASP 131 -0.98384 71 ARG 130 ALA 132 -0.51057 72 ASP 131 GLU 133 -1.43632 73 ASP 131 ALA 134 -0.45281 74 ALA 132 ALA 134 -0.94719 75 ALA 132 ASN 135 -0.58429 76 GLU 133 ASN 135 -1.31315 77 ASN 135 GLU 137 -1.23900 78 ASN 135 ALA 138 -0.49630 79 ALA 136 ALA 138 -1.11222 80 ALA 136 ASP 139 -0.58076 81 GLU 137 ASP 139 -1.87702 82 GLU 137 ARG 140 -0.65847 83 ALA 138 ARG 140 -1.34613 84 ALA 138 LYS 141 -0.60638 85 ASP 139 LYS 141 -1.13537 86 ASP 139 PHE 142 -0.37091 87 ARG 140 PHE 142 -0.68083 88 ARG 140 GLU 143 -0.44555 89 LYS 141 GLU 143 -1.52878 90 LYS 141 GLU 144 -0.42439 91 PHE 142 GLU 144 -0.86174 92 PHE 142 LEU 145 -0.40362 93 GLU 143 LEU 145 -1.45169 94 GLU 143 VAL 146 -0.41109 95 GLU 144 VAL 146 -0.75772 96 GLU 144 GLN 147 -0.35379 97 LEU 145 GLN 147 -1.05741 98 LEU 145 THR 148 -0.34880 99 VAL 146 THR 148 -0.66479 100 VAL 146 ARG 149 -0.43321 101 GLN 147 ARG 149 -1.22480 102 GLN 147 ASN 150 -0.48154 103 THR 148 ASN 150 -0.95169 104 THR 148 GLN 151 -0.34276 105 ARG 149 GLN 151 -1.48987 106 ARG 149 GLY 152 -0.52221 107 ASN 150 GLY 152 -1.10215 108 ASN 150 ASP 153 -0.35472 109 GLN 151 ASP 153 -1.15914 110 GLN 151 HIS 154 -0.55639 111 GLY 152 HIS 154 -1.94938 112 GLY 152 LEU 155 -0.75659 113 ASP 153 LEU 155 -1.20878 114 ASP 153 LEU 156 -0.52728 115 HIS 154 LEU 156 -1.04436 116 HIS 154 HIS 157 -0.51424 117 LEU 155 HIS 157 -0.93598 118 LEU 155 SER 158 -0.52008 119 LEU 156 SER 158 -1.00389 120 LEU 156 THR 159 -0.52024 121 HIS 157 THR 159 -0.97944 122 SER 158 ARG 160 -0.58559 123 SER 158 LYS 161 -0.39854 124 THR 159 LYS 161 -1.25247 125 THR 159 GLN 162 -0.31605 126 ARG 160 GLN 162 -0.57201 127 LYS 161 VAL 163 -1.14366 128 LYS 161 GLU 164 -0.33352 129 GLN 162 GLU 164 -0.76397 130 VAL 163 GLU 165 -1.13333 131 VAL 163 ALA 166 -0.47240 132 GLU 164 ALA 166 -1.38576 133 ALA 166 ASP 168 -1.03990 134 ALA 166 LYS 169 -0.46197 135 GLY 167 LYS 169 -0.69549 136 PRO 171 ASP 173 -1.19886 137 PRO 171 ASP 174 -0.62404 138 ALA 172 ASP 174 -1.36252 139 ALA 172 LYS 175 -0.46658 140 ASP 173 LYS 175 -0.85808 141 ASP 174 THR 176 -0.78253 142 LYS 175 ALA 177 -0.80084 143 LYS 175 ILE 178 -0.37984 144 THR 176 ILE 178 -0.93290 145 THR 176 GLU 179 -0.38234 146 ALA 177 GLU 179 -1.01734 147 ALA 177 SER 180 -0.56400 148 ILE 178 SER 180 -1.42877 149 ILE 178 ALA 181 -0.63991 150 GLU 179 ALA 181 -1.05468 151 GLU 179 LEU 182 -0.40975 152 SER 180 LEU 182 -1.00501 153 SER 180 THR 183 -0.39786 154 ALA 181 THR 183 -1.04236 155 ALA 181 ALA 184 -0.45762 156 LEU 182 ALA 184 -1.15218 157 LEU 182 LEU 185 -0.49889 158 THR 183 LEU 185 -1.14468 159 THR 183 GLU 186 -0.43325 160 ALA 184 GLU 186 -1.10106 161 ALA 184 THR 187 -0.54920 162 LEU 185 THR 187 -1.29586 163 LEU 185 ALA 188 -0.51937 164 GLU 186 ALA 188 -1.01879 165 GLU 186 LEU 189 -0.35165 166 THR 187 LEU 189 -1.10178 167 ALA 188 LYS 190 -0.72977 168 ASP 193 ALA 195 -1.06443 169 ASP 193 ALA 196 -0.41978 170 LYS 194 ALA 196 -1.11784 171 LYS 194 ILE 197 -0.59158 172 ALA 195 ILE 197 -1.41149 173 ALA 195 GLU 198 -0.78048 174 ALA 196 GLU 198 -1.32508 175 ALA 196 ALA 199 -0.35826 176 ILE 197 ALA 199 -0.70519 177 ILE 197 LYS 200 -0.35809 178 GLU 198 LYS 200 -1.05905 179 GLU 198 MET 201 -0.39235 180 ALA 199 MET 201 -0.95229 181 ALA 199 GLN 202 -0.50710 182 LYS 200 GLN 202 -2.00085 183 LYS 200 GLU 203 -0.61603 184 MET 201 GLU 203 -1.12078 185 MET 201 LEU 204 -0.49528 186 GLN 202 LEU 204 -1.33404 187 GLN 202 ALA 205 -0.64172 188 GLU 203 ALA 205 -1.24663 189 GLU 203 GLN 206 -0.38266 190 LEU 204 GLN 206 -0.95126 191 LEU 204 VAL 207 -0.41889 192 ALA 205 VAL 207 -0.74422 193 SER 208 LYS 210 -0.88535 194 SER 208 LEU 211 -0.34470 195 GLN 209 LEU 211 -0.79451 196 GLN 209 MET 212 -0.34731 197 LYS 210 MET 212 -1.26521 198 LYS 210 GLU 213 -0.47471 199 LEU 211 GLU 213 -1.17998 200 LEU 211 ILE 214 -0.62144 201 MET 212 ILE 214 -1.22790 202 MET 212 ALA 215 -0.54766 203 GLU 213 ALA 215 -0.94088 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.374960591324160 1 roznica 0.373790374654337 1 roznica 0.372649466659456 1 roznica 0.371538373344921 1 roznica 0.370457534166579 1 roznica 0.369407317508223 1 roznica 0.368388016630974 1 roznica 0.367399846189355 1 roznica 0.366442939387450 1 roznica 0.365517345845137 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 ASN 45 PRO 77 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 ASN 105 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 ILE 114 ALA 116 188 ILE 114 SER 117 189 LYS 115 SER 117 190 ALA 116 SER 118 191 LEU 120 GLU 122 192 LEU 120 ASP 123 193 LEU 120 GLU 124 194 ASN 121 ASP 123 195 ASN 121 GLU 124 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 ASP 123 ILE 125 199 ASP 123 GLN 126 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 LEU 182 ALA 184 328 LEU 182 LEU 185 329 THR 183 LEU 185 330 THR 183 GLU 186 331 ALA 184 GLU 186 332 ALA 184 THR 187 333 ALA 184 ALA 188 334 LEU 185 THR 187 335 LEU 185 ALA 188 336 GLU 186 ALA 188 337 GLU 186 LEU 189 338 THR 187 LEU 189 339 THR 187 LYS 190 340 ALA 188 LYS 190 341 LEU 189 GLY 191 342 GLY 191 ASP 193 343 GLU 192 LYS 194 344 ASP 193 ALA 195 345 ASP 193 ALA 196 346 LYS 194 ALA 196 347 LYS 194 ILE 197 348 LYS 194 GLU 198 349 ALA 195 ILE 197 350 ALA 195 GLU 198 351 ALA 195 ALA 199 352 ALA 196 GLU 198 353 ALA 196 ALA 199 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 GLU 198 LYS 200 357 GLU 198 MET 201 358 ALA 199 MET 201 359 ALA 199 GLN 202 360 LYS 200 GLN 202 361 LYS 200 GLU 203 362 LYS 200 LEU 204 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLU 203 ALA 205 369 GLU 203 GLN 206 370 LEU 204 GLN 206 371 LEU 204 VAL 207 372 ALA 205 VAL 207 373 ALA 205 SER 208 374 GLN 206 SER 208 375 VAL 207 GLN 209 376 SER 208 LYS 210 377 SER 208 LEU 211 378 GLN 209 LEU 211 379 GLN 209 MET 212 380 LYS 210 MET 212 381 LYS 210 GLU 213 382 LYS 210 ILE 214 383 LEU 211 GLU 213 384 LEU 211 ILE 214 385 LEU 211 ALA 215 386 MET 212 ILE 214 387 MET 212 ALA 215 388 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -209.900266460822 VDW energy between peptide-group centers: -392.913966884630 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.61516 2 VAL 7 ASN 28 -0.66521 3 VAL 7 THR 29 -0.63385 4 THR 8 LYS 27 -0.30953 5 PRO 9 LYS 27 -0.41048 6 LEU 10 ALA 26 -0.44806 7 LEU 10 GLN 55 -0.50048 8 LEU 10 GLY 56 -0.30977 9 SER 11 ILE 25 -0.72336 10 SER 11 GLN 55 -0.96010 11 LEU 12 THR 23 -0.46132 12 LEU 12 LEU 24 -0.37951 13 LEU 12 LEU 54 -0.63398 14 GLY 13 THR 22 -0.33328 15 GLY 13 VAL 53 -0.53520 16 ILE 14 MET 21 -0.37322 17 GLU 15 GLY 19 -0.53323 18 GLU 15 VAL 20 -0.90609 19 THR 16 GLY 18 -1.48838 20 GLY 19 ARG 60 -0.66197 21 VAL 20 LYS 59 -0.44136 22 VAL 20 ARG 60 -0.65361 23 ALA 26 ASN 28 -0.53183 24 PRO 32 ILE 91 -0.38245 25 THR 33 ASP 90 -0.48316 26 LYS 34 THR 88 -0.33273 27 LYS 34 PHE 89 -0.46601 28 HIS 35 THR 88 -0.47167 29 SER 36 VAL 87 -0.44753 30 PHE 39 ARG 219 -0.89255 31 THR 41 ARG 80 -0.31840 32 GLU 43 ASN 45 -0.69529 33 GLU 43 PRO 79 -0.54255 34 ASP 44 ALA 78 -0.30513 35 SER 47 ASP 73 -0.32642 36 SER 47 GLY 74 -0.35488 37 ALA 48 LEU 72 -0.40840 38 VAL 49 ASN 71 -0.30123 39 VAL 49 THR 223 -0.77851 40 SER 50 PHE 70 -0.69578 41 ILE 51 GLN 69 -0.83821 42 HIS 52 GLY 68 -0.64253 43 VAL 53 SER 66 -0.97509 44 LEU 54 ASN 64 -0.36169 45 LEU 54 LYS 65 -0.60187 46 GLN 55 ASN 64 -0.30073 47 ARG 60 ALA 62 -0.98385 48 ALA 61 ASP 63 -0.86476 49 ILE 85 ALA 101 -0.57230 50 ILE 85 LYS 102 -0.30138 51 PHE 89 HIS 98 -0.42578 52 ASP 90 LEU 97 -0.67866 53 ILE 91 GLY 95 -0.46773 54 ILE 91 ILE 96 -0.43329 55 ASP 92 ASP 94 -0.96507 56 ILE 96 ILE 114 -0.35031 57 LEU 97 THR 113 -0.50841 58 HIS 98 ILE 112 -0.55425 59 VAL 99 LYS 111 -0.47961 60 SER 100 GLU 109 -0.41309 61 SER 100 GLN 110 -0.50414 62 ALA 101 LYS 108 -0.36280 63 LYS 102 GLY 107 -0.63139 64 LYS 102 LYS 108 -0.30630 65 ASP 103 ASN 105 -0.66874 66 LYS 115 SER 117 -0.89429 67 LEU 120 GLU 124 -0.39387 68 ASN 121 ASP 123 -1.01783 69 ASN 121 GLU 124 -0.50016 70 GLU 122 GLU 124 -1.21241 71 GLU 122 ILE 125 -0.45884 72 ASP 123 ILE 125 -1.05657 73 ASP 123 GLN 126 -0.46219 74 GLU 124 GLN 126 -1.60038 75 GLU 124 LYS 127 -0.62574 76 ILE 125 LYS 127 -1.40665 77 ILE 125 MET 128 -0.42043 78 GLN 126 MET 128 -1.16241 79 GLN 126 VAL 129 -0.66088 80 LYS 127 VAL 129 -1.64545 81 LYS 127 ARG 130 -0.57367 82 MET 128 ARG 130 -0.86707 83 MET 128 ASP 131 -0.44731 84 VAL 129 ASP 131 -0.97302 85 ARG 130 ALA 132 -0.54909 86 ARG 130 GLU 133 -0.30355 87 ASP 131 GLU 133 -1.45895 88 ASP 131 ALA 134 -0.45800 89 ALA 132 ALA 134 -0.94596 90 ALA 132 ASN 135 -0.54220 91 GLU 133 ASN 135 -1.17000 92 ASN 135 GLU 137 -1.27825 93 ASN 135 ALA 138 -0.51056 94 ALA 136 ALA 138 -1.10062 95 ALA 136 ASP 139 -0.56331 96 GLU 137 ASP 139 -1.73494 97 GLU 137 ARG 140 -0.62392 98 ALA 138 ARG 140 -1.36048 99 ALA 138 LYS 141 -0.60125 100 ASP 139 LYS 141 -1.13296 101 ASP 139 PHE 142 -0.39886 102 ARG 140 PHE 142 -0.73305 103 ARG 140 GLU 143 -0.46334 104 LYS 141 GLU 143 -1.54089 105 LYS 141 GLU 144 -0.41829 106 PHE 142 GLU 144 -0.83420 107 PHE 142 LEU 145 -0.38945 108 GLU 143 LEU 145 -1.35241 109 GLU 143 VAL 146 -0.39797 110 GLU 144 VAL 146 -0.78161 111 GLU 144 GLN 147 -0.35590 112 LEU 145 GLN 147 -1.05075 113 LEU 145 THR 148 -0.37089 114 VAL 146 THR 148 -0.70008 115 VAL 146 ARG 149 -0.45168 116 GLN 147 ARG 149 -1.24513 117 GLN 147 ASN 150 -0.48248 118 THR 148 ASN 150 -0.93913 119 THR 148 GLN 151 -0.34214 120 ARG 149 GLN 151 -1.38557 121 ARG 149 GLY 152 -0.49913 122 ASN 150 GLY 152 -1.10508 123 ASN 150 ASP 153 -0.36027 124 GLN 151 ASP 153 -1.17598 125 GLN 151 HIS 154 -0.56081 126 GLY 152 HIS 154 -1.92222 127 GLY 152 LEU 155 -0.75246 128 ASP 153 LEU 155 -1.20376 129 ASP 153 LEU 156 -0.52780 130 HIS 154 LEU 156 -1.05851 131 HIS 154 HIS 157 -0.52256 132 LEU 155 HIS 157 -0.94486 133 LEU 155 SER 158 -0.51807 134 LEU 156 SER 158 -0.98730 135 LEU 156 THR 159 -0.50400 136 HIS 157 THR 159 -0.97255 137 SER 158 ARG 160 -0.62013 138 SER 158 LYS 161 -0.41322 139 THR 159 LYS 161 -1.26500 140 THR 159 GLN 162 -0.31277 141 ARG 160 GLN 162 -0.55943 142 LYS 161 VAL 163 -1.11260 143 LYS 161 GLU 164 -0.34505 144 GLN 162 GLU 164 -0.83205 145 GLN 162 GLU 165 -0.32005 146 VAL 163 GLU 165 -1.18348 147 VAL 163 ALA 166 -0.47290 148 GLU 164 ALA 166 -1.25692 149 ALA 166 ASP 168 -1.03765 150 ALA 166 LYS 169 -0.46121 151 GLY 167 LYS 169 -0.69128 152 PRO 171 ASP 173 -1.17885 153 PRO 171 ASP 174 -0.62301 154 ALA 172 ASP 174 -1.38084 155 ALA 172 LYS 175 -0.47381 156 ASP 173 LYS 175 -0.86641 157 ASP 174 THR 176 -0.77612 158 LYS 175 ALA 177 -0.80851 159 LYS 175 ILE 178 -0.38468 160 THR 176 ILE 178 -0.94941 161 THR 176 GLU 179 -0.38246 162 ALA 177 GLU 179 -1.01622 163 ALA 177 SER 180 -0.55641 164 ILE 178 SER 180 -1.40795 165 ILE 178 ALA 181 -0.63437 166 GLU 179 ALA 181 -1.06643 167 GLU 179 LEU 182 -0.41303 168 SER 180 LEU 182 -1.00811 169 SER 180 THR 183 -0.40219 170 ALA 181 THR 183 -1.04506 171 ALA 181 ALA 184 -0.45732 172 LEU 182 ALA 184 -1.14544 173 LEU 182 LEU 185 -0.49707 174 THR 183 LEU 185 -1.13994 175 THR 183 GLU 186 -0.43067 176 ALA 184 GLU 186 -1.09353 177 ALA 184 THR 187 -0.55459 178 LEU 185 THR 187 -1.31406 179 LEU 185 ALA 188 -0.52424 180 GLU 186 ALA 188 -1.01975 181 GLU 186 LEU 189 -0.34893 182 THR 187 LEU 189 -1.09117 183 ALA 188 LYS 190 -0.71441 184 ASP 193 ALA 195 -1.06719 185 ASP 193 ALA 196 -0.42302 186 LYS 194 ALA 196 -1.13637 187 LYS 194 ILE 197 -0.58968 188 ALA 195 ILE 197 -1.39453 189 ALA 195 GLU 198 -0.77182 190 ALA 196 GLU 198 -1.31389 191 ALA 196 ALA 199 -0.36336 192 ILE 197 ALA 199 -0.72370 193 ILE 197 LYS 200 -0.36916 194 GLU 198 LYS 200 -1.08504 195 GLU 198 MET 201 -0.39680 196 ALA 199 MET 201 -0.94752 197 ALA 199 GLN 202 -0.49213 198 LYS 200 GLN 202 -1.93212 199 LYS 200 GLU 203 -0.60222 200 MET 201 GLU 203 -1.12144 201 MET 201 LEU 204 -0.50121 202 GLN 202 LEU 204 -1.37185 203 GLN 202 ALA 205 -0.65423 204 GLU 203 ALA 205 -1.25199 205 GLU 203 GLN 206 -0.38181 206 LEU 204 GLN 206 -0.93873 207 LEU 204 VAL 207 -0.41059 208 ALA 205 VAL 207 -0.74193 209 SER 208 LYS 210 -0.88831 210 SER 208 LEU 211 -0.35075 211 GLN 209 LEU 211 -0.80468 212 GLN 209 MET 212 -0.34889 213 LYS 210 MET 212 -1.24475 214 LYS 210 GLU 213 -0.47028 215 LEU 211 GLU 213 -1.17137 216 LEU 211 ILE 214 -0.61243 217 MET 212 ILE 214 -1.20482 218 MET 212 ALA 215 -0.54760 219 GLU 213 ALA 215 -0.95735 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.61516 2 VAL 7 ASN 28 -0.66521 3 PRO 9 LYS 27 -0.41048 4 LEU 10 ALA 26 -0.44806 5 LEU 10 GLY 56 -0.30977 6 SER 11 ILE 25 -0.72336 7 SER 11 GLN 55 -0.96010 8 LEU 12 THR 23 -0.46132 9 LEU 12 LEU 54 -0.63398 10 GLY 13 THR 22 -0.33328 11 GLY 13 VAL 53 -0.53520 12 ILE 14 MET 21 -0.37322 13 GLU 15 VAL 20 -0.90609 14 THR 16 GLY 18 -1.48838 15 GLY 19 ARG 60 -0.66197 16 VAL 20 LYS 59 -0.44136 17 ALA 26 ASN 28 -0.53183 18 PRO 32 ILE 91 -0.38245 19 THR 33 ASP 90 -0.48316 20 LYS 34 PHE 89 -0.46601 21 HIS 35 THR 88 -0.47167 22 SER 36 VAL 87 -0.44753 23 PHE 39 ARG 219 -0.89255 24 THR 41 ARG 80 -0.31840 25 GLU 43 ASN 45 -0.69529 26 GLU 43 PRO 79 -0.54255 27 ASP 44 ALA 78 -0.30513 28 SER 47 GLY 74 -0.35488 29 ALA 48 LEU 72 -0.40840 30 VAL 49 ASN 71 -0.30123 31 VAL 49 THR 223 -0.77851 32 SER 50 PHE 70 -0.69578 33 ILE 51 GLN 69 -0.83821 34 HIS 52 GLY 68 -0.64253 35 VAL 53 SER 66 -0.97509 36 LEU 54 LYS 65 -0.60187 37 GLN 55 ASN 64 -0.30073 38 ARG 60 ALA 62 -0.98385 39 ALA 61 ASP 63 -0.86476 40 ILE 85 ALA 101 -0.57230 41 PHE 89 HIS 98 -0.42578 42 ASP 90 LEU 97 -0.67866 43 ILE 91 GLY 95 -0.46773 44 ASP 92 ASP 94 -0.96507 45 ILE 96 ILE 114 -0.35031 46 LEU 97 THR 113 -0.50841 47 HIS 98 ILE 112 -0.55425 48 VAL 99 LYS 111 -0.47961 49 SER 100 GLN 110 -0.50414 50 ALA 101 LYS 108 -0.36280 51 LYS 102 GLY 107 -0.63139 52 ASP 103 ASN 105 -0.66874 53 LYS 115 SER 117 -0.89429 54 LEU 120 GLU 124 -0.39387 55 ASN 121 ASP 123 -1.01783 56 ASN 121 GLU 124 -0.50016 57 GLU 122 GLU 124 -1.21241 58 GLU 122 ILE 125 -0.45884 59 ASP 123 ILE 125 -1.05657 60 ASP 123 GLN 126 -0.46219 61 GLU 124 GLN 126 -1.60038 62 GLU 124 LYS 127 -0.62574 63 ILE 125 LYS 127 -1.40665 64 ILE 125 MET 128 -0.42043 65 GLN 126 MET 128 -1.16241 66 GLN 126 VAL 129 -0.66088 67 LYS 127 VAL 129 -1.64545 68 LYS 127 ARG 130 -0.57367 69 MET 128 ARG 130 -0.86707 70 MET 128 ASP 131 -0.44731 71 VAL 129 ASP 131 -0.97302 72 ARG 130 ALA 132 -0.54909 73 ARG 130 GLU 133 -0.30355 74 ASP 131 GLU 133 -1.45895 75 ASP 131 ALA 134 -0.45800 76 ALA 132 ALA 134 -0.94596 77 ALA 132 ASN 135 -0.54220 78 GLU 133 ASN 135 -1.17000 79 ASN 135 GLU 137 -1.27825 80 ASN 135 ALA 138 -0.51056 81 ALA 136 ALA 138 -1.10062 82 ALA 136 ASP 139 -0.56331 83 GLU 137 ASP 139 -1.73494 84 GLU 137 ARG 140 -0.62392 85 ALA 138 ARG 140 -1.36048 86 ALA 138 LYS 141 -0.60125 87 ASP 139 LYS 141 -1.13296 88 ASP 139 PHE 142 -0.39886 89 ARG 140 PHE 142 -0.73305 90 ARG 140 GLU 143 -0.46334 91 LYS 141 GLU 143 -1.54089 92 LYS 141 GLU 144 -0.41829 93 PHE 142 GLU 144 -0.83420 94 PHE 142 LEU 145 -0.38945 95 GLU 143 LEU 145 -1.35241 96 GLU 143 VAL 146 -0.39797 97 GLU 144 VAL 146 -0.78161 98 GLU 144 GLN 147 -0.35590 99 LEU 145 GLN 147 -1.05075 100 LEU 145 THR 148 -0.37089 101 VAL 146 THR 148 -0.70008 102 VAL 146 ARG 149 -0.45168 103 GLN 147 ARG 149 -1.24513 104 GLN 147 ASN 150 -0.48248 105 THR 148 ASN 150 -0.93913 106 THR 148 GLN 151 -0.34214 107 ARG 149 GLN 151 -1.38557 108 ARG 149 GLY 152 -0.49913 109 ASN 150 GLY 152 -1.10508 110 ASN 150 ASP 153 -0.36027 111 GLN 151 ASP 153 -1.17598 112 GLN 151 HIS 154 -0.56081 113 GLY 152 HIS 154 -1.92222 114 GLY 152 LEU 155 -0.75246 115 ASP 153 LEU 155 -1.20376 116 ASP 153 LEU 156 -0.52780 117 HIS 154 LEU 156 -1.05851 118 HIS 154 HIS 157 -0.52256 119 LEU 155 HIS 157 -0.94486 120 LEU 155 SER 158 -0.51807 121 LEU 156 SER 158 -0.98730 122 LEU 156 THR 159 -0.50400 123 HIS 157 THR 159 -0.97255 124 SER 158 ARG 160 -0.62013 125 SER 158 LYS 161 -0.41322 126 THR 159 LYS 161 -1.26500 127 THR 159 GLN 162 -0.31277 128 ARG 160 GLN 162 -0.55943 129 LYS 161 VAL 163 -1.11260 130 LYS 161 GLU 164 -0.34505 131 GLN 162 GLU 164 -0.83205 132 GLN 162 GLU 165 -0.32005 133 VAL 163 GLU 165 -1.18348 134 VAL 163 ALA 166 -0.47290 135 GLU 164 ALA 166 -1.25692 136 ALA 166 ASP 168 -1.03765 137 ALA 166 LYS 169 -0.46121 138 GLY 167 LYS 169 -0.69128 139 PRO 171 ASP 173 -1.17885 140 PRO 171 ASP 174 -0.62301 141 ALA 172 ASP 174 -1.38084 142 ALA 172 LYS 175 -0.47381 143 ASP 173 LYS 175 -0.86641 144 ASP 174 THR 176 -0.77612 145 LYS 175 ALA 177 -0.80851 146 LYS 175 ILE 178 -0.38468 147 THR 176 ILE 178 -0.94941 148 THR 176 GLU 179 -0.38246 149 ALA 177 GLU 179 -1.01622 150 ALA 177 SER 180 -0.55641 151 ILE 178 SER 180 -1.40795 152 ILE 178 ALA 181 -0.63437 153 GLU 179 ALA 181 -1.06643 154 GLU 179 LEU 182 -0.41303 155 SER 180 LEU 182 -1.00811 156 SER 180 THR 183 -0.40219 157 ALA 181 THR 183 -1.04506 158 ALA 181 ALA 184 -0.45732 159 LEU 182 ALA 184 -1.14544 160 LEU 182 LEU 185 -0.49707 161 THR 183 LEU 185 -1.13994 162 THR 183 GLU 186 -0.43067 163 ALA 184 GLU 186 -1.09353 164 ALA 184 THR 187 -0.55459 165 LEU 185 THR 187 -1.31406 166 LEU 185 ALA 188 -0.52424 167 GLU 186 ALA 188 -1.01975 168 GLU 186 LEU 189 -0.34893 169 THR 187 LEU 189 -1.09117 170 ALA 188 LYS 190 -0.71441 171 ASP 193 ALA 195 -1.06719 172 ASP 193 ALA 196 -0.42302 173 LYS 194 ALA 196 -1.13637 174 LYS 194 ILE 197 -0.58968 175 ALA 195 ILE 197 -1.39453 176 ALA 195 GLU 198 -0.77182 177 ALA 196 GLU 198 -1.31389 178 ALA 196 ALA 199 -0.36336 179 ILE 197 ALA 199 -0.72370 180 ILE 197 LYS 200 -0.36916 181 GLU 198 LYS 200 -1.08504 182 GLU 198 MET 201 -0.39680 183 ALA 199 MET 201 -0.94752 184 ALA 199 GLN 202 -0.49213 185 LYS 200 GLN 202 -1.93212 186 LYS 200 GLU 203 -0.60222 187 MET 201 GLU 203 -1.12144 188 MET 201 LEU 204 -0.50121 189 GLN 202 LEU 204 -1.37185 190 GLN 202 ALA 205 -0.65423 191 GLU 203 ALA 205 -1.25199 192 GLU 203 GLN 206 -0.38181 193 LEU 204 GLN 206 -0.93873 194 LEU 204 VAL 207 -0.41059 195 ALA 205 VAL 207 -0.74193 196 SER 208 LYS 210 -0.88831 197 SER 208 LEU 211 -0.35075 198 GLN 209 LEU 211 -0.80468 199 GLN 209 MET 212 -0.34889 200 LYS 210 MET 212 -1.24475 201 LYS 210 GLU 213 -0.47028 202 LEU 211 GLU 213 -1.17137 203 LEU 211 ILE 214 -0.61243 204 MET 212 ILE 214 -1.20482 205 MET 212 ALA 215 -0.54760 206 GLU 213 ALA 215 -0.95735 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 47 52 72 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 48 53 73 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.364623156419749 1 roznica 0.363760122119194 1 roznica 0.362928035642348 1 roznica 0.362126605829621 1 roznica 0.361355459794468 1 roznica 0.360614145961511 1 roznica 0.359902137958786 1 roznica 0.359218839352902 1 roznica 0.358563589199233 1 roznica 0.357935668281192 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 GLU 43 ARG 80 94 ASP 44 GLN 46 95 ASP 44 PRO 77 96 ASP 44 ALA 78 97 ASP 44 PRO 79 98 ASN 45 SER 47 99 ASN 45 PRO 77 100 GLN 46 ALA 48 101 SER 47 ASP 73 102 SER 47 GLY 74 103 ALA 48 ASN 71 104 ALA 48 LEU 72 105 ALA 48 ASP 73 106 ALA 48 THR 223 107 VAL 49 PHE 70 108 VAL 49 ASN 71 109 VAL 49 LEU 222 110 VAL 49 THR 223 111 SER 50 GLN 69 112 SER 50 PHE 70 113 SER 50 ASN 71 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 ASN 105 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 ILE 114 ALA 116 188 ILE 114 SER 117 189 LYS 115 SER 117 190 ALA 116 SER 118 191 LEU 120 GLU 122 192 LEU 120 ASP 123 193 LEU 120 GLU 124 194 ASN 121 ASP 123 195 ASN 121 GLU 124 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 ASP 123 ILE 125 199 ASP 123 GLN 126 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 173 300 LEU 170 ASP 174 301 PRO 171 ASP 173 302 PRO 171 ASP 174 303 PRO 171 LYS 175 304 ALA 172 ASP 174 305 ALA 172 LYS 175 306 ASP 173 LYS 175 307 ASP 173 THR 176 308 ASP 174 THR 176 309 ASP 174 ALA 177 310 LYS 175 ALA 177 311 LYS 175 ILE 178 312 THR 176 ILE 178 313 THR 176 GLU 179 314 ALA 177 GLU 179 315 ALA 177 SER 180 316 ALA 177 ALA 181 317 ILE 178 SER 180 318 ILE 178 ALA 181 319 ILE 178 LEU 182 320 GLU 179 ALA 181 321 GLU 179 LEU 182 322 SER 180 LEU 182 323 SER 180 THR 183 324 ALA 181 THR 183 325 ALA 181 ALA 184 326 LEU 182 ALA 184 327 LEU 182 LEU 185 328 THR 183 LEU 185 329 THR 183 GLU 186 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ILE 197 ALA 199 354 ILE 197 LYS 200 355 GLU 198 LYS 200 356 GLU 198 MET 201 357 ALA 199 MET 201 358 ALA 199 GLN 202 359 LYS 200 GLN 202 360 LYS 200 GLU 203 361 MET 201 GLU 203 362 MET 201 LEU 204 363 MET 201 ALA 205 364 GLN 202 LEU 204 365 GLN 202 ALA 205 366 GLU 203 ALA 205 367 GLU 203 GLN 206 368 LEU 204 GLN 206 369 LEU 204 VAL 207 370 ALA 205 VAL 207 371 ALA 205 SER 208 372 GLN 206 SER 208 373 VAL 207 GLN 209 374 SER 208 LYS 210 375 SER 208 LEU 211 376 GLN 209 LEU 211 377 GLN 209 MET 212 378 LYS 210 MET 212 379 LYS 210 GLU 213 380 LYS 210 ILE 214 381 LEU 211 GLU 213 382 LEU 211 ILE 214 383 LEU 211 ALA 215 384 MET 212 ILE 214 385 MET 212 ALA 215 386 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -209.319610716385 VDW energy between peptide-group centers: -395.054941593514 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.60976 2 VAL 7 ASN 28 -0.67102 3 VAL 7 THR 29 -0.62885 4 THR 8 LYS 27 -0.30992 5 PRO 9 LYS 27 -0.41142 6 LEU 10 ALA 26 -0.44242 7 LEU 10 GLN 55 -0.50126 8 LEU 10 GLY 56 -0.31024 9 SER 11 ILE 25 -0.72084 10 SER 11 GLN 55 -0.95760 11 LEU 12 THR 23 -0.46631 12 LEU 12 LEU 24 -0.37812 13 LEU 12 LEU 54 -0.64033 14 GLY 13 THR 22 -0.33855 15 GLY 13 VAL 53 -0.54463 16 ILE 14 MET 21 -0.37666 17 GLU 15 GLY 19 -0.52205 18 GLU 15 VAL 20 -0.91198 19 THR 16 GLY 18 -1.41913 20 GLY 19 ARG 60 -0.65738 21 VAL 20 LYS 59 -0.43184 22 VAL 20 ARG 60 -0.64152 23 ALA 26 ASN 28 -0.51899 24 PRO 32 ILE 91 -0.38101 25 THR 33 ASP 90 -0.48217 26 LYS 34 THR 88 -0.33594 27 LYS 34 PHE 89 -0.47297 28 HIS 35 THR 88 -0.47605 29 SER 36 VAL 87 -0.43893 30 PHE 39 ARG 219 -0.89293 31 THR 41 ARG 80 -0.31823 32 GLU 43 ASN 45 -0.72066 33 GLU 43 PRO 79 -0.49521 34 ASP 44 ALA 78 -0.30418 35 SER 47 ASP 73 -0.32918 36 SER 47 GLY 74 -0.34462 37 ALA 48 LEU 72 -0.40637 38 VAL 49 ASN 71 -0.30263 39 VAL 49 THR 223 -0.77539 40 SER 50 PHE 70 -0.70964 41 ILE 51 GLN 69 -0.86205 42 HIS 52 GLY 68 -0.64028 43 VAL 53 SER 66 -0.96472 44 LEU 54 ASN 64 -0.36237 45 LEU 54 LYS 65 -0.59761 46 GLN 55 ASN 64 -0.30116 47 ARG 60 ALA 62 -0.97416 48 ALA 61 ASP 63 -0.86507 49 ILE 85 ALA 101 -0.57143 50 PHE 89 HIS 98 -0.42115 51 ASP 90 LEU 97 -0.68089 52 ILE 91 GLY 95 -0.47210 53 ILE 91 ILE 96 -0.43166 54 ASP 92 ASP 94 -0.96051 55 ILE 96 ILE 114 -0.35332 56 LEU 97 THR 113 -0.51267 57 HIS 98 ILE 112 -0.55120 58 VAL 99 LYS 111 -0.48240 59 SER 100 GLU 109 -0.41178 60 SER 100 GLN 110 -0.50087 61 ALA 101 LYS 108 -0.36603 62 LYS 102 GLY 107 -0.62763 63 LYS 102 LYS 108 -0.30480 64 ASP 103 ASN 105 -0.67152 65 LYS 115 SER 117 -0.88840 66 LEU 120 GLU 124 -0.38299 67 ASN 121 ASP 123 -0.98187 68 ASN 121 GLU 124 -0.46476 69 GLU 122 GLU 124 -1.11342 70 GLU 122 ILE 125 -0.45766 71 ASP 123 ILE 125 -1.13512 72 ASP 123 GLN 126 -0.48970 73 GLU 124 GLN 126 -1.65823 74 GLU 124 LYS 127 -0.64431 75 ILE 125 LYS 127 -1.34448 76 ILE 125 MET 128 -0.40738 77 GLN 126 MET 128 -1.08313 78 GLN 126 VAL 129 -0.62131 79 LYS 127 VAL 129 -1.58236 80 LYS 127 ARG 130 -0.56393 81 MET 128 ARG 130 -0.86297 82 MET 128 ASP 131 -0.44763 83 VAL 129 ASP 131 -0.96557 84 ARG 130 ALA 132 -0.58458 85 ARG 130 GLU 133 -0.32140 86 ASP 131 GLU 133 -1.46577 87 ASP 131 ALA 134 -0.46124 88 ALA 132 ALA 134 -0.94108 89 ALA 132 ASN 135 -0.51124 90 GLU 133 ASN 135 -1.07571 91 ASN 135 GLU 137 -1.30172 92 ASN 135 ALA 138 -0.52017 93 ALA 136 ALA 138 -1.08898 94 ALA 136 ASP 139 -0.54670 95 GLU 137 ASP 139 -1.62332 96 GLU 137 ARG 140 -0.59611 97 ALA 138 ARG 140 -1.37224 98 ALA 138 LYS 141 -0.59835 99 ASP 139 LYS 141 -1.13685 100 ASP 139 PHE 142 -0.42514 101 ARG 140 PHE 142 -0.77980 102 ARG 140 GLU 143 -0.47725 103 LYS 141 GLU 143 -1.53920 104 LYS 141 GLU 144 -0.41145 105 PHE 142 GLU 144 -0.80749 106 PHE 142 LEU 145 -0.37701 107 GLU 143 LEU 145 -1.28065 108 GLU 143 VAL 146 -0.38779 109 GLU 144 VAL 146 -0.80280 110 GLU 144 GLN 147 -0.35822 111 LEU 145 GLN 147 -1.04724 112 LEU 145 THR 148 -0.39251 113 VAL 146 THR 148 -0.73679 114 VAL 146 ARG 149 -0.46790 115 GLN 147 ARG 149 -1.24919 116 GLN 147 ASN 150 -0.48104 117 THR 148 ASN 150 -0.92589 118 THR 148 GLN 151 -0.34059 119 ARG 149 GLN 151 -1.30439 120 ARG 149 GLY 152 -0.48092 121 ASN 150 GLY 152 -1.10971 122 ASN 150 ASP 153 -0.36539 123 GLN 151 ASP 153 -1.18921 124 GLN 151 HIS 154 -0.56380 125 GLY 152 HIS 154 -1.89409 126 GLY 152 LEU 155 -0.74737 127 ASP 153 LEU 155 -1.19924 128 ASP 153 LEU 156 -0.52885 129 HIS 154 LEU 156 -1.07282 130 HIS 154 HIS 157 -0.53154 131 LEU 155 HIS 157 -0.95491 132 LEU 155 SER 158 -0.51623 133 LEU 156 SER 158 -0.97320 134 LEU 156 THR 159 -0.49117 135 HIS 157 THR 159 -0.96502 136 SER 158 ARG 160 -0.64759 137 SER 158 LYS 161 -0.42254 138 THR 159 LYS 161 -1.26650 139 THR 159 GLN 162 -0.30859 140 ARG 160 GLN 162 -0.54220 141 LYS 161 VAL 163 -1.10304 142 LYS 161 GLU 164 -0.35810 143 GLN 162 GLU 164 -0.89088 144 GLN 162 GLU 165 -0.34218 145 VAL 163 GLU 165 -1.22196 146 VAL 163 ALA 166 -0.47202 147 GLU 164 ALA 166 -1.15492 148 ALA 166 ASP 168 -1.03282 149 ALA 166 LYS 169 -0.46066 150 GLY 167 LYS 169 -0.68909 151 PRO 171 ASP 173 -1.16371 152 PRO 171 ASP 174 -0.62200 153 ALA 172 ASP 174 -1.39622 154 ALA 172 LYS 175 -0.48146 155 ASP 173 LYS 175 -0.87846 156 ASP 174 THR 176 -0.77071 157 LYS 175 ALA 177 -0.81319 158 LYS 175 ILE 178 -0.38943 159 THR 176 ILE 178 -0.97293 160 THR 176 GLU 179 -0.38319 161 ALA 177 GLU 179 -1.01099 162 ALA 177 SER 180 -0.54961 163 ILE 178 SER 180 -1.39434 164 ILE 178 ALA 181 -0.62840 165 GLU 179 ALA 181 -1.07417 166 GLU 179 LEU 182 -0.41586 167 SER 180 LEU 182 -1.01220 168 SER 180 THR 183 -0.40668 169 ALA 181 THR 183 -1.04920 170 ALA 181 ALA 184 -0.45743 171 LEU 182 ALA 184 -1.13874 172 LEU 182 LEU 185 -0.49540 173 THR 183 LEU 185 -1.13787 174 THR 183 GLU 186 -0.42837 175 ALA 184 GLU 186 -1.08924 176 ALA 184 THR 187 -0.55952 177 LEU 185 THR 187 -1.33159 178 LEU 185 ALA 188 -0.52878 179 GLU 186 ALA 188 -1.02502 180 GLU 186 LEU 189 -0.34669 181 THR 187 LEU 189 -1.08144 182 ALA 188 LYS 190 -0.70095 183 ASP 193 ALA 195 -1.07080 184 ASP 193 ALA 196 -0.42566 185 LYS 194 ALA 196 -1.15321 186 LYS 194 ILE 197 -0.58752 187 ALA 195 ILE 197 -1.38152 188 ALA 195 GLU 198 -0.76591 189 ALA 196 GLU 198 -1.30376 190 ALA 196 ALA 199 -0.36900 191 ILE 197 ALA 199 -0.74370 192 ILE 197 LYS 200 -0.37921 193 GLU 198 LYS 200 -1.10057 194 GLU 198 MET 201 -0.39959 195 ALA 199 MET 201 -0.94734 196 ALA 199 GLN 202 -0.47824 197 LYS 200 GLN 202 -1.87787 198 LYS 200 GLU 203 -0.59156 199 MET 201 GLU 203 -1.12540 200 MET 201 LEU 204 -0.50723 201 GLN 202 LEU 204 -1.41138 202 GLN 202 ALA 205 -0.66689 203 GLU 203 ALA 205 -1.25474 204 GLU 203 GLN 206 -0.38100 205 LEU 204 GLN 206 -0.92760 206 LEU 204 VAL 207 -0.40110 207 ALA 205 VAL 207 -0.73610 208 SER 208 LYS 210 -0.89439 209 SER 208 LEU 211 -0.35766 210 GLN 209 LEU 211 -0.81505 211 GLN 209 MET 212 -0.34977 212 LYS 210 MET 212 -1.22110 213 LYS 210 GLU 213 -0.46613 214 LEU 211 GLU 213 -1.16499 215 LEU 211 ILE 214 -0.60448 216 MET 212 ILE 214 -1.18374 217 MET 212 ALA 215 -0.54705 218 GLU 213 ALA 215 -0.97090 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.60976 2 VAL 7 ASN 28 -0.67102 3 PRO 9 LYS 27 -0.41142 4 LEU 10 ALA 26 -0.44242 5 LEU 10 GLY 56 -0.31024 6 SER 11 ILE 25 -0.72084 7 SER 11 GLN 55 -0.95760 8 LEU 12 THR 23 -0.46631 9 LEU 12 LEU 54 -0.64033 10 GLY 13 THR 22 -0.33855 11 GLY 13 VAL 53 -0.54463 12 ILE 14 MET 21 -0.37666 13 GLU 15 VAL 20 -0.91198 14 THR 16 GLY 18 -1.41913 15 GLY 19 ARG 60 -0.65738 16 VAL 20 LYS 59 -0.43184 17 ALA 26 ASN 28 -0.51899 18 PRO 32 ILE 91 -0.38101 19 THR 33 ASP 90 -0.48217 20 LYS 34 PHE 89 -0.47297 21 HIS 35 THR 88 -0.47605 22 SER 36 VAL 87 -0.43893 23 PHE 39 ARG 219 -0.89293 24 THR 41 ARG 80 -0.31823 25 GLU 43 ASN 45 -0.72066 26 GLU 43 PRO 79 -0.49521 27 ASP 44 ALA 78 -0.30418 28 SER 47 GLY 74 -0.34462 29 ALA 48 LEU 72 -0.40637 30 VAL 49 ASN 71 -0.30263 31 VAL 49 THR 223 -0.77539 32 SER 50 PHE 70 -0.70964 33 ILE 51 GLN 69 -0.86205 34 HIS 52 GLY 68 -0.64028 35 VAL 53 SER 66 -0.96472 36 LEU 54 LYS 65 -0.59761 37 GLN 55 ASN 64 -0.30116 38 ARG 60 ALA 62 -0.97416 39 ALA 61 ASP 63 -0.86507 40 ILE 85 ALA 101 -0.57143 41 PHE 89 HIS 98 -0.42115 42 ASP 90 LEU 97 -0.68089 43 ILE 91 GLY 95 -0.47210 44 ASP 92 ASP 94 -0.96051 45 ILE 96 ILE 114 -0.35332 46 LEU 97 THR 113 -0.51267 47 HIS 98 ILE 112 -0.55120 48 VAL 99 LYS 111 -0.48240 49 SER 100 GLN 110 -0.50087 50 ALA 101 LYS 108 -0.36603 51 LYS 102 GLY 107 -0.62763 52 ASP 103 ASN 105 -0.67152 53 LYS 115 SER 117 -0.88840 54 LEU 120 GLU 124 -0.38299 55 ASN 121 ASP 123 -0.98187 56 ASN 121 GLU 124 -0.46476 57 GLU 122 GLU 124 -1.11342 58 GLU 122 ILE 125 -0.45766 59 ASP 123 ILE 125 -1.13512 60 ASP 123 GLN 126 -0.48970 61 GLU 124 GLN 126 -1.65823 62 GLU 124 LYS 127 -0.64431 63 ILE 125 LYS 127 -1.34448 64 ILE 125 MET 128 -0.40738 65 GLN 126 MET 128 -1.08313 66 GLN 126 VAL 129 -0.62131 67 LYS 127 VAL 129 -1.58236 68 LYS 127 ARG 130 -0.56393 69 MET 128 ARG 130 -0.86297 70 MET 128 ASP 131 -0.44763 71 VAL 129 ASP 131 -0.96557 72 ARG 130 ALA 132 -0.58458 73 ARG 130 GLU 133 -0.32140 74 ASP 131 GLU 133 -1.46577 75 ASP 131 ALA 134 -0.46124 76 ALA 132 ALA 134 -0.94108 77 ALA 132 ASN 135 -0.51124 78 GLU 133 ASN 135 -1.07571 79 ASN 135 GLU 137 -1.30172 80 ASN 135 ALA 138 -0.52017 81 ALA 136 ALA 138 -1.08898 82 ALA 136 ASP 139 -0.54670 83 GLU 137 ASP 139 -1.62332 84 GLU 137 ARG 140 -0.59611 85 ALA 138 ARG 140 -1.37224 86 ALA 138 LYS 141 -0.59835 87 ASP 139 LYS 141 -1.13685 88 ASP 139 PHE 142 -0.42514 89 ARG 140 PHE 142 -0.77980 90 ARG 140 GLU 143 -0.47725 91 LYS 141 GLU 143 -1.53920 92 LYS 141 GLU 144 -0.41145 93 PHE 142 GLU 144 -0.80749 94 PHE 142 LEU 145 -0.37701 95 GLU 143 LEU 145 -1.28065 96 GLU 143 VAL 146 -0.38779 97 GLU 144 VAL 146 -0.80280 98 GLU 144 GLN 147 -0.35822 99 LEU 145 GLN 147 -1.04724 100 LEU 145 THR 148 -0.39251 101 VAL 146 THR 148 -0.73679 102 VAL 146 ARG 149 -0.46790 103 GLN 147 ARG 149 -1.24919 104 GLN 147 ASN 150 -0.48104 105 THR 148 ASN 150 -0.92589 106 THR 148 GLN 151 -0.34059 107 ARG 149 GLN 151 -1.30439 108 ARG 149 GLY 152 -0.48092 109 ASN 150 GLY 152 -1.10971 110 ASN 150 ASP 153 -0.36539 111 GLN 151 ASP 153 -1.18921 112 GLN 151 HIS 154 -0.56380 113 GLY 152 HIS 154 -1.89409 114 GLY 152 LEU 155 -0.74737 115 ASP 153 LEU 155 -1.19924 116 ASP 153 LEU 156 -0.52885 117 HIS 154 LEU 156 -1.07282 118 HIS 154 HIS 157 -0.53154 119 LEU 155 HIS 157 -0.95491 120 LEU 155 SER 158 -0.51623 121 LEU 156 SER 158 -0.97320 122 LEU 156 THR 159 -0.49117 123 HIS 157 THR 159 -0.96502 124 SER 158 ARG 160 -0.64759 125 SER 158 LYS 161 -0.42254 126 THR 159 LYS 161 -1.26650 127 THR 159 GLN 162 -0.30859 128 ARG 160 GLN 162 -0.54220 129 LYS 161 VAL 163 -1.10304 130 LYS 161 GLU 164 -0.35810 131 GLN 162 GLU 164 -0.89088 132 GLN 162 GLU 165 -0.34218 133 VAL 163 GLU 165 -1.22196 134 VAL 163 ALA 166 -0.47202 135 GLU 164 ALA 166 -1.15492 136 ALA 166 ASP 168 -1.03282 137 ALA 166 LYS 169 -0.46066 138 GLY 167 LYS 169 -0.68909 139 PRO 171 ASP 173 -1.16371 140 PRO 171 ASP 174 -0.62200 141 ALA 172 ASP 174 -1.39622 142 ALA 172 LYS 175 -0.48146 143 ASP 173 LYS 175 -0.87846 144 ASP 174 THR 176 -0.77071 145 LYS 175 ALA 177 -0.81319 146 LYS 175 ILE 178 -0.38943 147 THR 176 ILE 178 -0.97293 148 THR 176 GLU 179 -0.38319 149 ALA 177 GLU 179 -1.01099 150 ALA 177 SER 180 -0.54961 151 ILE 178 SER 180 -1.39434 152 ILE 178 ALA 181 -0.62840 153 GLU 179 ALA 181 -1.07417 154 GLU 179 LEU 182 -0.41586 155 SER 180 LEU 182 -1.01220 156 SER 180 THR 183 -0.40668 157 ALA 181 THR 183 -1.04920 158 ALA 181 ALA 184 -0.45743 159 LEU 182 ALA 184 -1.13874 160 LEU 182 LEU 185 -0.49540 161 THR 183 LEU 185 -1.13787 162 THR 183 GLU 186 -0.42837 163 ALA 184 GLU 186 -1.08924 164 ALA 184 THR 187 -0.55952 165 LEU 185 THR 187 -1.33159 166 LEU 185 ALA 188 -0.52878 167 GLU 186 ALA 188 -1.02502 168 GLU 186 LEU 189 -0.34669 169 THR 187 LEU 189 -1.08144 170 ALA 188 LYS 190 -0.70095 171 ASP 193 ALA 195 -1.07080 172 ASP 193 ALA 196 -0.42566 173 LYS 194 ALA 196 -1.15321 174 LYS 194 ILE 197 -0.58752 175 ALA 195 ILE 197 -1.38152 176 ALA 195 GLU 198 -0.76591 177 ALA 196 GLU 198 -1.30376 178 ALA 196 ALA 199 -0.36900 179 ILE 197 ALA 199 -0.74370 180 ILE 197 LYS 200 -0.37921 181 GLU 198 LYS 200 -1.10057 182 GLU 198 MET 201 -0.39959 183 ALA 199 MET 201 -0.94734 184 ALA 199 GLN 202 -0.47824 185 LYS 200 GLN 202 -1.87787 186 LYS 200 GLU 203 -0.59156 187 MET 201 GLU 203 -1.12540 188 MET 201 LEU 204 -0.50723 189 GLN 202 LEU 204 -1.41138 190 GLN 202 ALA 205 -0.66689 191 GLU 203 ALA 205 -1.25474 192 GLU 203 GLN 206 -0.38100 193 LEU 204 GLN 206 -0.92760 194 LEU 204 VAL 207 -0.40110 195 ALA 205 VAL 207 -0.73610 196 SER 208 LYS 210 -0.89439 197 SER 208 LEU 211 -0.35766 198 GLN 209 LEU 211 -0.81505 199 GLN 209 MET 212 -0.34977 200 LYS 210 MET 212 -1.22110 201 LYS 210 GLU 213 -0.46613 202 LEU 211 GLU 213 -1.16499 203 LEU 211 ILE 214 -0.60448 204 MET 212 ILE 214 -1.18374 205 MET 212 ALA 215 -0.54705 206 GLU 213 ALA 215 -0.97090 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 47 52 72 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 48 53 73 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.357334112375177 1 roznica 0.356758300788662 1 roznica 0.356207382483596 1 roznica 0.355680478974711 1 roznica 0.355176692987242 1 roznica 0.354695117288232 1 roznica 0.354234843569282 1 roznica 0.353794971290928 1 roznica 0.353374616361860 1 roznica 0.352972919569277 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 GLU 43 ARG 80 94 ASP 44 GLN 46 95 ASP 44 PRO 77 96 ASP 44 ALA 78 97 ASP 44 PRO 79 98 ASN 45 SER 47 99 ASN 45 PRO 77 100 GLN 46 ALA 48 101 SER 47 ASP 73 102 SER 47 GLY 74 103 ALA 48 ASN 71 104 ALA 48 LEU 72 105 ALA 48 ASP 73 106 ALA 48 THR 223 107 VAL 49 PHE 70 108 VAL 49 ASN 71 109 VAL 49 LEU 222 110 VAL 49 THR 223 111 SER 50 GLN 69 112 SER 50 PHE 70 113 SER 50 ASN 71 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 ILE 51 PHE 70 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 ASN 105 181 LYS 102 SER 106 182 LYS 102 GLY 107 183 LYS 102 LYS 108 184 ASP 103 ASN 105 185 ASP 103 SER 106 186 LYS 104 SER 106 187 ASN 105 GLY 107 188 ILE 114 ALA 116 189 ILE 114 SER 117 190 LYS 115 SER 117 191 ALA 116 SER 118 192 LEU 120 GLU 122 193 LEU 120 ASP 123 194 LEU 120 GLU 124 195 ASN 121 ASP 123 196 ASN 121 GLU 124 197 GLU 122 GLU 124 198 GLU 122 ILE 125 199 ASP 123 ILE 125 200 ASP 123 GLN 126 201 GLU 124 GLN 126 202 GLU 124 LYS 127 203 ILE 125 LYS 127 204 ILE 125 MET 128 205 GLN 126 MET 128 206 GLN 126 VAL 129 207 GLN 126 ARG 130 208 LYS 127 VAL 129 209 LYS 127 ARG 130 210 LYS 127 ASP 131 211 MET 128 ARG 130 212 MET 128 ASP 131 213 VAL 129 ASP 131 214 VAL 129 ALA 132 215 ARG 130 ALA 132 216 ARG 130 GLU 133 217 ASP 131 GLU 133 218 ASP 131 ALA 134 219 ASP 131 ASN 135 220 ALA 132 ALA 134 221 ALA 132 ASN 135 222 GLU 133 ASN 135 223 ALA 134 ALA 136 224 ASN 135 GLU 137 225 ASN 135 ALA 138 226 ASN 135 ASP 139 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 GLU 137 ASP 139 230 GLU 137 ARG 140 231 GLU 137 LYS 141 232 ALA 138 ARG 140 233 ALA 138 LYS 141 234 ALA 138 PHE 142 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ASP 139 GLU 143 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 LYS 141 GLU 143 241 LYS 141 GLU 144 242 PHE 142 GLU 144 243 PHE 142 LEU 145 244 GLU 143 LEU 145 245 GLU 143 VAL 146 246 GLU 144 VAL 146 247 GLU 144 GLN 147 248 LEU 145 GLN 147 249 LEU 145 THR 148 250 LEU 145 ARG 149 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 LEU 182 ALA 184 328 LEU 182 LEU 185 329 THR 183 LEU 185 330 THR 183 GLU 186 331 ALA 184 GLU 186 332 ALA 184 THR 187 333 ALA 184 ALA 188 334 LEU 185 THR 187 335 LEU 185 ALA 188 336 GLU 186 ALA 188 337 GLU 186 LEU 189 338 THR 187 LEU 189 339 THR 187 LYS 190 340 ALA 188 LYS 190 341 LEU 189 GLY 191 342 GLY 191 ASP 193 343 GLU 192 LYS 194 344 ASP 193 ALA 195 345 ASP 193 ALA 196 346 LYS 194 ALA 196 347 LYS 194 ILE 197 348 LYS 194 GLU 198 349 ALA 195 ILE 197 350 ALA 195 GLU 198 351 ALA 195 ALA 199 352 ALA 196 GLU 198 353 ALA 196 ALA 199 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 GLU 198 LYS 200 357 GLU 198 MET 201 358 ALA 199 MET 201 359 ALA 199 GLN 202 360 LYS 200 GLN 202 361 LYS 200 GLU 203 362 MET 201 GLU 203 363 MET 201 LEU 204 364 MET 201 ALA 205 365 GLN 202 LEU 204 366 GLN 202 ALA 205 367 GLU 203 ALA 205 368 GLU 203 GLN 206 369 LEU 204 GLN 206 370 LEU 204 VAL 207 371 ALA 205 VAL 207 372 ALA 205 SER 208 373 GLN 206 SER 208 374 VAL 207 GLN 209 375 SER 208 LYS 210 376 SER 208 LEU 211 377 GLN 209 LEU 211 378 GLN 209 MET 212 379 LYS 210 MET 212 380 LYS 210 GLU 213 381 LYS 210 ILE 214 382 LEU 211 GLU 213 383 LEU 211 ILE 214 384 LEU 211 ALA 215 385 MET 212 ILE 214 386 MET 212 ALA 215 387 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -208.933293449899 VDW energy between peptide-group centers: -396.351557191227 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.60508 2 VAL 7 ASN 28 -0.67438 3 VAL 7 THR 29 -0.62591 4 THR 8 LYS 27 -0.30979 5 PRO 9 LYS 27 -0.41060 6 LEU 10 ALA 26 -0.43752 7 LEU 10 GLN 55 -0.50335 8 LEU 10 GLY 56 -0.30971 9 SER 11 ILE 25 -0.71741 10 SER 11 GLN 55 -0.95287 11 LEU 12 THR 23 -0.47138 12 LEU 12 LEU 24 -0.37651 13 LEU 12 LEU 54 -0.64715 14 GLY 13 THR 22 -0.34605 15 GLY 13 VAL 53 -0.55199 16 ILE 14 MET 21 -0.38078 17 GLU 15 GLY 19 -0.50737 18 GLU 15 VAL 20 -0.91301 19 THR 16 GLY 18 -1.35191 20 THR 16 LEU 221 -0.30394 21 GLY 19 ARG 60 -0.65452 22 VAL 20 LYS 59 -0.42417 23 VAL 20 ARG 60 -0.63080 24 ALA 26 ASN 28 -0.50857 25 PRO 32 ILE 91 -0.37801 26 THR 33 ASP 90 -0.48273 27 LYS 34 THR 88 -0.33900 28 LYS 34 PHE 89 -0.47841 29 HIS 35 THR 88 -0.47936 30 SER 36 VAL 87 -0.42941 31 PHE 39 ARG 219 -0.89442 32 THR 41 ARG 80 -0.31821 33 GLU 43 ASN 45 -0.73889 34 GLU 43 PRO 79 -0.46719 35 ASP 44 ALA 78 -0.30331 36 SER 47 ASP 73 -0.33190 37 SER 47 GLY 74 -0.33604 38 ALA 48 LEU 72 -0.40568 39 VAL 49 ASN 71 -0.30279 40 VAL 49 THR 223 -0.77591 41 SER 50 PHE 70 -0.72140 42 ILE 51 GLN 69 -0.88453 43 HIS 52 GLY 68 -0.63709 44 VAL 53 SER 66 -0.95407 45 LEU 54 ASN 64 -0.36212 46 LEU 54 LYS 65 -0.59412 47 GLN 55 ASN 64 -0.30231 48 ARG 60 ALA 62 -0.96738 49 ALA 61 ASP 63 -0.86713 50 ILE 85 ALA 101 -0.56806 51 PHE 89 HIS 98 -0.41817 52 ASP 90 LEU 97 -0.68184 53 ILE 91 GLY 95 -0.47696 54 ILE 91 ILE 96 -0.43097 55 ASP 92 ASP 94 -0.95647 56 ILE 96 ILE 114 -0.35653 57 LEU 97 THR 113 -0.51572 58 HIS 98 ILE 112 -0.55081 59 VAL 99 LYS 111 -0.48433 60 SER 100 GLU 109 -0.41046 61 SER 100 GLN 110 -0.49843 62 ALA 101 LYS 108 -0.36840 63 LYS 102 GLY 107 -0.61854 64 LYS 102 LYS 108 -0.30446 65 ASP 103 ASN 105 -0.67466 66 LYS 115 SER 117 -0.88213 67 LEU 120 GLU 124 -0.37541 68 ASN 121 ASP 123 -0.95473 69 ASN 121 GLU 124 -0.44258 70 GLU 122 GLU 124 -1.05162 71 GLU 122 ILE 125 -0.45941 72 ASP 123 ILE 125 -1.20261 73 ASP 123 GLN 126 -0.51164 74 GLU 124 GLN 126 -1.69390 75 GLU 124 LYS 127 -0.66524 76 ILE 125 LYS 127 -1.30573 77 ILE 125 MET 128 -0.39697 78 GLN 126 MET 128 -1.02501 79 GLN 126 VAL 129 -0.58867 80 LYS 127 VAL 129 -1.50309 81 LYS 127 ARG 130 -0.55027 82 MET 128 ARG 130 -0.85546 83 MET 128 ASP 131 -0.44574 84 VAL 129 ASP 131 -0.96288 85 ARG 130 ALA 132 -0.61376 86 ARG 130 GLU 133 -0.33508 87 ASP 131 GLU 133 -1.47208 88 ASP 131 ALA 134 -0.46427 89 ALA 132 ALA 134 -0.93603 90 ALA 132 ASN 135 -0.49049 91 GLU 133 ASN 135 -1.02000 92 ASN 135 GLU 137 -1.31612 93 ASN 135 ALA 138 -0.52606 94 ALA 136 ALA 138 -1.08093 95 ALA 136 ASP 139 -0.53271 96 GLU 137 ASP 139 -1.54050 97 GLU 137 ARG 140 -0.57573 98 ALA 138 ARG 140 -1.38028 99 ALA 138 LYS 141 -0.59749 100 ASP 139 LYS 141 -1.14592 101 ASP 139 PHE 142 -0.44710 102 ARG 140 PHE 142 -0.81516 103 ARG 140 GLU 143 -0.48712 104 LYS 141 GLU 143 -1.53141 105 LYS 141 GLU 144 -0.40469 106 PHE 142 GLU 144 -0.78563 107 PHE 142 LEU 145 -0.36734 108 GLU 143 LEU 145 -1.23294 109 GLU 143 VAL 146 -0.38069 110 GLU 144 VAL 146 -0.82050 111 GLU 144 GLN 147 -0.36053 112 LEU 145 GLN 147 -1.04644 113 LEU 145 THR 148 -0.41234 114 VAL 146 THR 148 -0.77110 115 VAL 146 ARG 149 -0.48129 116 GLN 147 ARG 149 -1.24402 117 GLN 147 ASN 150 -0.47819 118 THR 148 ASN 150 -0.91318 119 THR 148 GLN 151 -0.33882 120 ARG 149 GLN 151 -1.24453 121 ARG 149 GLY 152 -0.46789 122 ASN 150 GLY 152 -1.11753 123 ASN 150 ASP 153 -0.36987 124 GLN 151 ASP 153 -1.19588 125 GLN 151 HIS 154 -0.56477 126 GLY 152 HIS 154 -1.86177 127 GLY 152 LEU 155 -0.74125 128 ASP 153 LEU 155 -1.19622 129 ASP 153 LEU 156 -0.53062 130 HIS 154 LEU 156 -1.08676 131 HIS 154 HIS 157 -0.54097 132 LEU 155 HIS 157 -0.96513 133 LEU 155 SER 158 -0.51476 134 LEU 156 SER 158 -0.96247 135 LEU 156 THR 159 -0.48222 136 HIS 157 THR 159 -0.95869 137 SER 158 ARG 160 -0.66423 138 SER 158 LYS 161 -0.42663 139 THR 159 LYS 161 -1.26408 140 THR 159 GLN 162 -0.30422 141 ARG 160 GLN 162 -0.52470 142 LYS 161 VAL 163 -1.10731 143 LYS 161 GLU 164 -0.37156 144 GLN 162 GLU 164 -0.94101 145 GLN 162 GLU 165 -0.36130 146 VAL 163 GLU 165 -1.25014 147 VAL 163 ALA 166 -0.47107 148 GLU 164 ALA 166 -1.08384 149 ALA 166 ASP 168 -1.02444 150 ALA 166 LYS 169 -0.45870 151 GLY 167 LYS 169 -0.68744 152 PRO 171 ASP 173 -1.15550 153 PRO 171 ASP 174 -0.62122 154 ALA 172 ASP 174 -1.40581 155 ALA 172 LYS 175 -0.48862 156 ASP 173 LYS 175 -0.89238 157 ASP 174 THR 176 -0.76748 158 LYS 175 ALA 177 -0.81474 159 LYS 175 ILE 178 -0.39388 160 THR 176 ILE 178 -0.99939 161 THR 176 GLU 179 -0.38440 162 ALA 177 GLU 179 -1.00313 163 ALA 177 SER 180 -0.54352 164 ILE 178 SER 180 -1.38528 165 ILE 178 ALA 181 -0.62283 166 GLU 179 ALA 181 -1.07824 167 GLU 179 LEU 182 -0.41799 168 SER 180 LEU 182 -1.01797 169 SER 180 THR 183 -0.41107 170 ALA 181 THR 183 -1.05288 171 ALA 181 ALA 184 -0.45794 172 LEU 182 ALA 184 -1.13377 173 LEU 182 LEU 185 -0.49406 174 THR 183 LEU 185 -1.13809 175 THR 183 GLU 186 -0.42643 176 ALA 184 GLU 186 -1.08649 177 ALA 184 THR 187 -0.56343 178 LEU 185 THR 187 -1.34729 179 LEU 185 ALA 188 -0.53282 180 GLU 186 ALA 188 -1.03445 181 GLU 186 LEU 189 -0.34522 182 THR 187 LEU 189 -1.07264 183 ALA 188 LYS 190 -0.68940 184 ASP 193 ALA 195 -1.07424 185 ASP 193 ALA 196 -0.42768 186 LYS 194 ALA 196 -1.16834 187 LYS 194 ILE 197 -0.58575 188 ALA 195 ILE 197 -1.37212 189 ALA 195 GLU 198 -0.76174 190 ALA 196 GLU 198 -1.29461 191 ALA 196 ALA 199 -0.37462 192 ILE 197 ALA 199 -0.76248 193 ILE 197 LYS 200 -0.38832 194 GLU 198 LYS 200 -1.11127 195 GLU 198 MET 201 -0.40078 196 ALA 199 MET 201 -0.94634 197 ALA 199 GLN 202 -0.46575 198 LYS 200 GLN 202 -1.83276 199 LYS 200 GLU 203 -0.58355 200 MET 201 GLU 203 -1.13212 201 MET 201 LEU 204 -0.51350 202 GLN 202 LEU 204 -1.44888 203 GLN 202 ALA 205 -0.68031 204 GLU 203 ALA 205 -1.25884 205 GLU 203 GLN 206 -0.38022 206 LEU 204 GLN 206 -0.91714 207 LEU 204 VAL 207 -0.39122 208 ALA 205 VAL 207 -0.72651 209 SER 208 LYS 210 -0.90342 210 SER 208 LEU 211 -0.36501 211 GLN 209 LEU 211 -0.82552 212 GLN 209 MET 212 -0.34997 213 LYS 210 MET 212 -1.19688 214 LYS 210 GLU 213 -0.46239 215 LEU 211 GLU 213 -1.16127 216 LEU 211 ILE 214 -0.59840 217 MET 212 ILE 214 -1.16797 218 MET 212 ALA 215 -0.54632 219 GLU 213 ALA 215 -0.98039 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.60508 2 VAL 7 ASN 28 -0.67438 3 PRO 9 LYS 27 -0.41060 4 LEU 10 ALA 26 -0.43752 5 LEU 10 GLY 56 -0.30971 6 SER 11 ILE 25 -0.71741 7 SER 11 GLN 55 -0.95287 8 LEU 12 THR 23 -0.47138 9 LEU 12 LEU 54 -0.64715 10 GLY 13 THR 22 -0.34605 11 GLY 13 VAL 53 -0.55199 12 ILE 14 MET 21 -0.38078 13 GLU 15 VAL 20 -0.91301 14 THR 16 GLY 18 -1.35191 15 THR 16 LEU 221 -0.30394 16 GLY 19 ARG 60 -0.65452 17 VAL 20 LYS 59 -0.42417 18 ALA 26 ASN 28 -0.50857 19 PRO 32 ILE 91 -0.37801 20 THR 33 ASP 90 -0.48273 21 LYS 34 PHE 89 -0.47841 22 HIS 35 THR 88 -0.47936 23 SER 36 VAL 87 -0.42941 24 PHE 39 ARG 219 -0.89442 25 THR 41 ARG 80 -0.31821 26 GLU 43 ASN 45 -0.73889 27 GLU 43 PRO 79 -0.46719 28 ASP 44 ALA 78 -0.30331 29 SER 47 GLY 74 -0.33604 30 ALA 48 LEU 72 -0.40568 31 VAL 49 ASN 71 -0.30279 32 VAL 49 THR 223 -0.77591 33 SER 50 PHE 70 -0.72140 34 ILE 51 GLN 69 -0.88453 35 HIS 52 GLY 68 -0.63709 36 VAL 53 SER 66 -0.95407 37 LEU 54 LYS 65 -0.59412 38 GLN 55 ASN 64 -0.30231 39 ARG 60 ALA 62 -0.96738 40 ALA 61 ASP 63 -0.86713 41 ILE 85 ALA 101 -0.56806 42 PHE 89 HIS 98 -0.41817 43 ASP 90 LEU 97 -0.68184 44 ILE 91 GLY 95 -0.47696 45 ASP 92 ASP 94 -0.95647 46 ILE 96 ILE 114 -0.35653 47 LEU 97 THR 113 -0.51572 48 HIS 98 ILE 112 -0.55081 49 VAL 99 LYS 111 -0.48433 50 SER 100 GLN 110 -0.49843 51 ALA 101 LYS 108 -0.36840 52 LYS 102 GLY 107 -0.61854 53 ASP 103 ASN 105 -0.67466 54 LYS 115 SER 117 -0.88213 55 LEU 120 GLU 124 -0.37541 56 ASN 121 ASP 123 -0.95473 57 ASN 121 GLU 124 -0.44258 58 GLU 122 GLU 124 -1.05162 59 GLU 122 ILE 125 -0.45941 60 ASP 123 ILE 125 -1.20261 61 ASP 123 GLN 126 -0.51164 62 GLU 124 GLN 126 -1.69390 63 GLU 124 LYS 127 -0.66524 64 ILE 125 LYS 127 -1.30573 65 ILE 125 MET 128 -0.39697 66 GLN 126 MET 128 -1.02501 67 GLN 126 VAL 129 -0.58867 68 LYS 127 VAL 129 -1.50309 69 LYS 127 ARG 130 -0.55027 70 MET 128 ARG 130 -0.85546 71 MET 128 ASP 131 -0.44574 72 VAL 129 ASP 131 -0.96288 73 ARG 130 ALA 132 -0.61376 74 ARG 130 GLU 133 -0.33508 75 ASP 131 GLU 133 -1.47208 76 ASP 131 ALA 134 -0.46427 77 ALA 132 ALA 134 -0.93603 78 ALA 132 ASN 135 -0.49049 79 GLU 133 ASN 135 -1.02000 80 ASN 135 GLU 137 -1.31612 81 ASN 135 ALA 138 -0.52606 82 ALA 136 ALA 138 -1.08093 83 ALA 136 ASP 139 -0.53271 84 GLU 137 ASP 139 -1.54050 85 GLU 137 ARG 140 -0.57573 86 ALA 138 ARG 140 -1.38028 87 ALA 138 LYS 141 -0.59749 88 ASP 139 LYS 141 -1.14592 89 ASP 139 PHE 142 -0.44710 90 ARG 140 PHE 142 -0.81516 91 ARG 140 GLU 143 -0.48712 92 LYS 141 GLU 143 -1.53141 93 LYS 141 GLU 144 -0.40469 94 PHE 142 GLU 144 -0.78563 95 PHE 142 LEU 145 -0.36734 96 GLU 143 LEU 145 -1.23294 97 GLU 143 VAL 146 -0.38069 98 GLU 144 VAL 146 -0.82050 99 GLU 144 GLN 147 -0.36053 100 LEU 145 GLN 147 -1.04644 101 LEU 145 THR 148 -0.41234 102 VAL 146 THR 148 -0.77110 103 VAL 146 ARG 149 -0.48129 104 GLN 147 ARG 149 -1.24402 105 GLN 147 ASN 150 -0.47819 106 THR 148 ASN 150 -0.91318 107 THR 148 GLN 151 -0.33882 108 ARG 149 GLN 151 -1.24453 109 ARG 149 GLY 152 -0.46789 110 ASN 150 GLY 152 -1.11753 111 ASN 150 ASP 153 -0.36987 112 GLN 151 ASP 153 -1.19588 113 GLN 151 HIS 154 -0.56477 114 GLY 152 HIS 154 -1.86177 115 GLY 152 LEU 155 -0.74125 116 ASP 153 LEU 155 -1.19622 117 ASP 153 LEU 156 -0.53062 118 HIS 154 LEU 156 -1.08676 119 HIS 154 HIS 157 -0.54097 120 LEU 155 HIS 157 -0.96513 121 LEU 155 SER 158 -0.51476 122 LEU 156 SER 158 -0.96247 123 LEU 156 THR 159 -0.48222 124 HIS 157 THR 159 -0.95869 125 SER 158 ARG 160 -0.66423 126 SER 158 LYS 161 -0.42663 127 THR 159 LYS 161 -1.26408 128 THR 159 GLN 162 -0.30422 129 ARG 160 GLN 162 -0.52470 130 LYS 161 VAL 163 -1.10731 131 LYS 161 GLU 164 -0.37156 132 GLN 162 GLU 164 -0.94101 133 GLN 162 GLU 165 -0.36130 134 VAL 163 GLU 165 -1.25014 135 VAL 163 ALA 166 -0.47107 136 GLU 164 ALA 166 -1.08384 137 ALA 166 ASP 168 -1.02444 138 ALA 166 LYS 169 -0.45870 139 GLY 167 LYS 169 -0.68744 140 PRO 171 ASP 173 -1.15550 141 PRO 171 ASP 174 -0.62122 142 ALA 172 ASP 174 -1.40581 143 ALA 172 LYS 175 -0.48862 144 ASP 173 LYS 175 -0.89238 145 ASP 174 THR 176 -0.76748 146 LYS 175 ALA 177 -0.81474 147 LYS 175 ILE 178 -0.39388 148 THR 176 ILE 178 -0.99939 149 THR 176 GLU 179 -0.38440 150 ALA 177 GLU 179 -1.00313 151 ALA 177 SER 180 -0.54352 152 ILE 178 SER 180 -1.38528 153 ILE 178 ALA 181 -0.62283 154 GLU 179 ALA 181 -1.07824 155 GLU 179 LEU 182 -0.41799 156 SER 180 LEU 182 -1.01797 157 SER 180 THR 183 -0.41107 158 ALA 181 THR 183 -1.05288 159 ALA 181 ALA 184 -0.45794 160 LEU 182 ALA 184 -1.13377 161 LEU 182 LEU 185 -0.49406 162 THR 183 LEU 185 -1.13809 163 THR 183 GLU 186 -0.42643 164 ALA 184 GLU 186 -1.08649 165 ALA 184 THR 187 -0.56343 166 LEU 185 THR 187 -1.34729 167 LEU 185 ALA 188 -0.53282 168 GLU 186 ALA 188 -1.03445 169 GLU 186 LEU 189 -0.34522 170 THR 187 LEU 189 -1.07264 171 ALA 188 LYS 190 -0.68940 172 ASP 193 ALA 195 -1.07424 173 ASP 193 ALA 196 -0.42768 174 LYS 194 ALA 196 -1.16834 175 LYS 194 ILE 197 -0.58575 176 ALA 195 ILE 197 -1.37212 177 ALA 195 GLU 198 -0.76174 178 ALA 196 GLU 198 -1.29461 179 ALA 196 ALA 199 -0.37462 180 ILE 197 ALA 199 -0.76248 181 ILE 197 LYS 200 -0.38832 182 GLU 198 LYS 200 -1.11127 183 GLU 198 MET 201 -0.40078 184 ALA 199 MET 201 -0.94634 185 ALA 199 GLN 202 -0.46575 186 LYS 200 GLN 202 -1.83276 187 LYS 200 GLU 203 -0.58355 188 MET 201 GLU 203 -1.13212 189 MET 201 LEU 204 -0.51350 190 GLN 202 LEU 204 -1.44888 191 GLN 202 ALA 205 -0.68031 192 GLU 203 ALA 205 -1.25884 193 GLU 203 GLN 206 -0.38022 194 LEU 204 GLN 206 -0.91714 195 LEU 204 VAL 207 -0.39122 196 ALA 205 VAL 207 -0.72651 197 SER 208 LYS 210 -0.90342 198 SER 208 LEU 211 -0.36501 199 GLN 209 LEU 211 -0.82552 200 GLN 209 MET 212 -0.34997 201 LYS 210 MET 212 -1.19688 202 LYS 210 GLU 213 -0.46239 203 LEU 211 GLU 213 -1.16127 204 LEU 211 ILE 214 -0.59840 205 MET 212 ILE 214 -1.16797 206 MET 212 ALA 215 -0.54632 207 GLU 213 ALA 215 -0.98039 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 47 52 72 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 48 53 73 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.352588766891133 1 roznica 0.352221661404437 1 roznica 0.351870865048812 1 roznica 0.351535694122683 1 roznica 0.351215525253696 1 roznica 0.350909800723036 1 roznica 0.350618033036773 1 roznica 0.350339808764980 1 roznica 0.350074791491906 1 Velocities reset to random values, time 4.00 Momenta zeroed out, time 4.00 roznica 0.349844367826205 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 GLU 43 ARG 80 94 ASP 44 GLN 46 95 ASP 44 PRO 77 96 ASP 44 ALA 78 97 ASP 44 PRO 79 98 ASN 45 SER 47 99 ASN 45 PRO 77 100 GLN 46 ALA 48 101 SER 47 ASP 73 102 SER 47 GLY 74 103 ALA 48 ASN 71 104 ALA 48 LEU 72 105 ALA 48 ASP 73 106 ALA 48 THR 223 107 VAL 49 PHE 70 108 VAL 49 ASN 71 109 VAL 49 LEU 222 110 VAL 49 THR 223 111 SER 50 GLN 69 112 SER 50 PHE 70 113 SER 50 ASN 71 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 ILE 51 PHE 70 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 ASN 105 181 LYS 102 SER 106 182 LYS 102 GLY 107 183 LYS 102 LYS 108 184 ASP 103 ASN 105 185 ASP 103 SER 106 186 LYS 104 SER 106 187 ASN 105 GLY 107 188 ILE 114 ALA 116 189 ILE 114 SER 117 190 LYS 115 SER 117 191 ALA 116 SER 118 192 LEU 120 GLU 122 193 LEU 120 ASP 123 194 LEU 120 GLU 124 195 ASN 121 ASP 123 196 ASN 121 GLU 124 197 ASN 121 ILE 125 198 GLU 122 GLU 124 199 GLU 122 ILE 125 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 ALA 134 ALA 136 225 ASN 135 GLU 137 226 ASN 135 ALA 138 227 ASN 135 ASP 139 228 ALA 136 ALA 138 229 ALA 136 ASP 139 230 GLU 137 ASP 139 231 GLU 137 ARG 140 232 GLU 137 LYS 141 233 ALA 138 ARG 140 234 ALA 138 LYS 141 235 ALA 138 PHE 142 236 ASP 139 LYS 141 237 ASP 139 PHE 142 238 ASP 139 GLU 143 239 ARG 140 PHE 142 240 ARG 140 GLU 143 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 GLU 144 THR 148 250 LEU 145 GLN 147 251 LEU 145 THR 148 252 LEU 145 ARG 149 253 VAL 146 THR 148 254 VAL 146 ARG 149 255 VAL 146 ASN 150 256 GLN 147 ARG 149 257 GLN 147 ASN 150 258 THR 148 ASN 150 259 THR 148 GLN 151 260 ARG 149 GLN 151 261 ARG 149 GLY 152 262 ASN 150 GLY 152 263 ASN 150 ASP 153 264 GLN 151 ASP 153 265 GLN 151 HIS 154 266 GLN 151 LEU 155 267 GLY 152 HIS 154 268 GLY 152 LEU 155 269 GLY 152 LEU 156 270 ASP 153 LEU 155 271 ASP 153 LEU 156 272 ASP 153 HIS 157 273 HIS 154 LEU 156 274 HIS 154 HIS 157 275 HIS 154 SER 158 276 LEU 155 HIS 157 277 LEU 155 SER 158 278 LEU 155 THR 159 279 LEU 156 SER 158 280 LEU 156 THR 159 281 HIS 157 THR 159 282 HIS 157 ARG 160 283 SER 158 ARG 160 284 SER 158 LYS 161 285 THR 159 LYS 161 286 THR 159 GLN 162 287 ARG 160 GLN 162 288 ARG 160 VAL 163 289 LYS 161 VAL 163 290 LYS 161 GLU 164 291 GLN 162 GLU 164 292 GLN 162 GLU 165 293 VAL 163 GLU 165 294 VAL 163 ALA 166 295 GLU 164 ALA 166 296 GLU 165 GLY 167 297 ALA 166 ASP 168 298 ALA 166 LYS 169 299 GLY 167 LYS 169 300 ASP 168 LEU 170 301 LEU 170 ALA 172 302 LEU 170 ASP 173 303 LEU 170 ASP 174 304 PRO 171 ASP 173 305 PRO 171 ASP 174 306 PRO 171 LYS 175 307 ALA 172 ASP 174 308 ALA 172 LYS 175 309 ASP 173 LYS 175 310 ASP 173 THR 176 311 ASP 174 THR 176 312 ASP 174 ALA 177 313 LYS 175 ALA 177 314 LYS 175 ILE 178 315 THR 176 ILE 178 316 THR 176 GLU 179 317 ALA 177 GLU 179 318 ALA 177 SER 180 319 ALA 177 ALA 181 320 ILE 178 SER 180 321 ILE 178 ALA 181 322 ILE 178 LEU 182 323 GLU 179 ALA 181 324 GLU 179 LEU 182 325 SER 180 LEU 182 326 SER 180 THR 183 327 ALA 181 THR 183 328 ALA 181 ALA 184 329 LEU 182 ALA 184 330 LEU 182 LEU 185 331 THR 183 LEU 185 332 THR 183 GLU 186 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 MET 201 GLU 203 365 MET 201 LEU 204 366 MET 201 ALA 205 367 GLN 202 LEU 204 368 GLN 202 ALA 205 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -208.772725136847 VDW energy between peptide-group centers: -396.984163675784 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.60249 2 VAL 7 ASN 28 -0.67445 3 VAL 7 THR 29 -0.62452 4 THR 8 LYS 27 -0.30914 5 PRO 9 LYS 27 -0.40793 6 LEU 10 ALA 26 -0.43329 7 LEU 10 GLN 55 -0.50576 8 LEU 10 GLY 56 -0.30801 9 SER 11 ILE 25 -0.71415 10 SER 11 GLN 55 -0.94575 11 LEU 12 THR 23 -0.47650 12 LEU 12 LEU 24 -0.37463 13 LEU 12 LEU 54 -0.65509 14 GLY 13 THR 22 -0.35517 15 GLY 13 VAL 53 -0.55598 16 ILE 14 MET 21 -0.38564 17 GLU 15 GLY 19 -0.49073 18 GLU 15 VAL 20 -0.90752 19 THR 16 GLY 18 -1.29230 20 THR 16 LEU 221 -0.31341 21 GLY 19 ARG 60 -0.65514 22 VAL 20 LYS 59 -0.41910 23 VAL 20 ARG 60 -0.62367 24 ALA 26 ASN 28 -0.50203 25 PRO 32 ILE 91 -0.37386 26 THR 33 ASP 90 -0.48472 27 LYS 34 THR 88 -0.34170 28 LYS 34 PHE 89 -0.48229 29 HIS 35 THR 88 -0.48153 30 SER 36 VAL 87 -0.41908 31 PHE 39 ARG 219 -0.89669 32 THR 41 ARG 80 -0.31850 33 GLU 43 ASN 45 -0.74726 34 GLU 43 PRO 79 -0.45703 35 ASP 44 ALA 78 -0.30233 36 SER 47 ASP 73 -0.33365 37 SER 47 GLY 74 -0.32959 38 ALA 48 LEU 72 -0.40602 39 VAL 49 ASN 71 -0.30176 40 VAL 49 THR 223 -0.78000 41 SER 50 PHE 70 -0.73013 42 ILE 51 GLN 69 -0.90362 43 HIS 52 GLY 68 -0.63376 44 VAL 53 SER 66 -0.94373 45 LEU 54 ASN 64 -0.36053 46 LEU 54 LYS 65 -0.59176 47 GLN 55 ASN 64 -0.30440 48 ARG 60 ALA 62 -0.96230 49 ALA 61 ASP 63 -0.87049 50 ILE 85 ALA 101 -0.56039 51 PHE 89 HIS 98 -0.41744 52 ASP 90 LEU 97 -0.68100 53 ILE 91 GLY 95 -0.48177 54 ILE 91 ILE 96 -0.43143 55 ASP 92 ASP 94 -0.95286 56 ILE 96 ILE 114 -0.35994 57 LEU 97 THR 113 -0.51729 58 HIS 98 ILE 112 -0.55335 59 VAL 99 LYS 111 -0.48509 60 SER 100 GLU 109 -0.40853 61 SER 100 GLN 110 -0.49778 62 ALA 101 LYS 108 -0.36925 63 LYS 102 GLY 107 -0.60445 64 LYS 102 LYS 108 -0.30504 65 ASP 103 ASN 105 -0.67698 66 LYS 115 SER 117 -0.87380 67 LEU 120 GLU 124 -0.37118 68 ASN 121 ASP 123 -0.93898 69 ASN 121 GLU 124 -0.43257 70 GLU 122 GLU 124 -1.02502 71 GLU 122 ILE 125 -0.46435 72 ASP 123 ILE 125 -1.25091 73 ASP 123 GLN 126 -0.52684 74 GLU 124 GLN 126 -1.71482 75 GLU 124 LYS 127 -0.68550 76 ILE 125 LYS 127 -1.29258 77 ILE 125 MET 128 -0.39012 78 GLN 126 MET 128 -0.99004 79 GLN 126 VAL 129 -0.56555 80 LYS 127 VAL 129 -1.43893 81 LYS 127 ARG 130 -0.53616 82 MET 128 ARG 130 -0.84440 83 MET 128 ASP 131 -0.44099 84 VAL 129 ASP 131 -0.96612 85 ARG 130 ALA 132 -0.63380 86 ARG 130 GLU 133 -0.34409 87 ASP 131 GLU 133 -1.48931 88 ASP 131 ALA 134 -0.46831 89 ALA 132 ALA 134 -0.93366 90 ALA 132 ASN 135 -0.47888 91 GLU 133 ASN 135 -0.99508 92 ASN 135 GLU 137 -1.32766 93 ASN 135 ALA 138 -0.52949 94 ALA 136 ALA 138 -1.07907 95 ALA 136 ASP 139 -0.52258 96 GLU 137 ASP 139 -1.48589 97 GLU 137 ARG 140 -0.56299 98 ALA 138 ARG 140 -1.38303 99 ALA 138 LYS 141 -0.59824 100 ASP 139 LYS 141 -1.15781 101 ASP 139 PHE 142 -0.46230 102 ARG 140 PHE 142 -0.83501 103 ARG 140 GLU 143 -0.49334 104 LYS 141 GLU 143 -1.52520 105 LYS 141 GLU 144 -0.39883 106 PHE 142 GLU 144 -0.77126 107 PHE 142 LEU 145 -0.36084 108 GLU 143 LEU 145 -1.20578 109 GLU 143 VAL 146 -0.37665 110 GLU 144 VAL 146 -0.83382 111 GLU 144 GLN 147 -0.36265 112 LEU 145 GLN 147 -1.04848 113 LEU 145 THR 148 -0.42903 114 VAL 146 THR 148 -0.79863 115 VAL 146 ARG 149 -0.49150 116 GLN 147 ARG 149 -1.23808 117 GLN 147 ASN 150 -0.47497 118 THR 148 ASN 150 -0.90215 119 THR 148 GLN 151 -0.33742 120 ARG 149 GLN 151 -1.20404 121 ARG 149 GLY 152 -0.45997 122 ASN 150 GLY 152 -1.12918 123 ASN 150 ASP 153 -0.37345 124 GLN 151 ASP 153 -1.19428 125 GLN 151 HIS 154 -0.56341 126 GLY 152 HIS 154 -1.82402 127 GLY 152 LEU 155 -0.73435 128 ASP 153 LEU 155 -1.19568 129 ASP 153 LEU 156 -0.53322 130 HIS 154 LEU 156 -1.09977 131 HIS 154 HIS 157 -0.55043 132 LEU 155 HIS 157 -0.97435 133 LEU 155 SER 158 -0.51373 134 LEU 156 SER 158 -0.95557 135 LEU 156 THR 159 -0.47738 136 HIS 157 THR 159 -0.95523 137 SER 158 ARG 160 -0.66779 138 SER 158 LYS 161 -0.42599 139 THR 159 LYS 161 -1.26409 140 THR 159 GLN 162 -0.30022 141 ARG 160 GLN 162 -0.51062 142 LYS 161 VAL 163 -1.11785 143 LYS 161 GLU 164 -0.38419 144 GLN 162 GLU 164 -0.98456 145 GLN 162 GLU 165 -0.37631 146 VAL 163 GLU 165 -1.27189 147 VAL 163 ALA 166 -0.47130 148 GLU 164 ALA 166 -1.04374 149 ALA 166 ASP 168 -1.01313 150 ALA 166 LYS 169 -0.45455 151 GLY 167 LYS 169 -0.68495 152 PRO 171 ASP 173 -1.15472 153 PRO 171 ASP 174 -0.62089 154 ALA 172 ASP 174 -1.40840 155 ALA 172 LYS 175 -0.49430 156 ASP 173 LYS 175 -0.90531 157 ASP 174 THR 176 -0.76717 158 LYS 175 ALA 177 -0.81392 159 LYS 175 ILE 178 -0.39790 160 THR 176 ILE 178 -1.02378 161 THR 176 GLU 179 -0.38587 162 ALA 177 GLU 179 -0.99481 163 ALA 177 SER 180 -0.53816 164 ILE 178 SER 180 -1.37818 165 ILE 178 ALA 181 -0.61839 166 GLU 179 ALA 181 -1.07931 167 GLU 179 LEU 182 -0.41918 168 SER 180 LEU 182 -1.02530 169 SER 180 THR 183 -0.41511 170 ALA 181 THR 183 -1.05485 171 ALA 181 ALA 184 -0.45877 172 LEU 182 ALA 184 -1.13134 173 LEU 182 LEU 185 -0.49313 174 THR 183 LEU 185 -1.13965 175 THR 183 GLU 186 -0.42490 176 ALA 184 GLU 186 -1.08347 177 ALA 184 THR 187 -0.56607 178 LEU 185 THR 187 -1.36027 179 LEU 185 ALA 188 -0.53619 180 GLU 186 ALA 188 -1.04605 181 GLU 186 LEU 189 -0.34455 182 THR 187 LEU 189 -1.06464 183 ALA 188 LYS 190 -0.67962 184 ASP 193 ALA 195 -1.07658 185 ASP 193 ALA 196 -0.42907 186 LYS 194 ALA 196 -1.18133 187 LYS 194 ILE 197 -0.58484 188 ALA 195 ILE 197 -1.36542 189 ALA 195 GLU 198 -0.75822 190 ALA 196 GLU 198 -1.28663 191 ALA 196 ALA 199 -0.37960 192 ILE 197 ALA 199 -0.77739 193 ILE 197 LYS 200 -0.39649 194 GLU 198 LYS 200 -1.12309 195 GLU 198 MET 201 -0.40043 196 ALA 199 MET 201 -0.93881 197 ALA 199 GLN 202 -0.45472 198 LYS 200 GLN 202 -1.79363 199 LYS 200 GLU 203 -0.57773 200 MET 201 GLU 203 -1.14083 201 MET 201 LEU 204 -0.52048 202 GLN 202 LEU 204 -1.48090 203 GLN 202 ALA 205 -0.69484 204 GLU 203 ALA 205 -1.26760 205 GLU 203 GLN 206 -0.37943 206 LEU 204 GLN 206 -0.90652 207 LEU 204 VAL 207 -0.38176 208 ALA 205 VAL 207 -0.71382 209 SER 208 LYS 210 -0.91470 210 SER 208 LEU 211 -0.37208 211 GLN 209 LEU 211 -0.83545 212 GLN 209 MET 212 -0.34962 213 LYS 210 MET 212 -1.17507 214 LYS 210 GLU 213 -0.45919 215 LEU 211 GLU 213 -1.16047 216 LEU 211 ILE 214 -0.59496 217 MET 212 ILE 214 -1.15990 218 MET 212 ALA 215 -0.54572 219 GLU 213 ALA 215 -0.98516 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.60249 2 VAL 7 ASN 28 -0.67445 3 PRO 9 LYS 27 -0.40793 4 LEU 10 ALA 26 -0.43329 5 LEU 10 GLY 56 -0.30801 6 SER 11 ILE 25 -0.71415 7 SER 11 GLN 55 -0.94575 8 LEU 12 THR 23 -0.47650 9 LEU 12 LEU 54 -0.65509 10 GLY 13 THR 22 -0.35517 11 GLY 13 VAL 53 -0.55598 12 ILE 14 MET 21 -0.38564 13 GLU 15 VAL 20 -0.90752 14 THR 16 GLY 18 -1.29230 15 THR 16 LEU 221 -0.31341 16 GLY 19 ARG 60 -0.65514 17 VAL 20 LYS 59 -0.41910 18 ALA 26 ASN 28 -0.50203 19 PRO 32 ILE 91 -0.37386 20 THR 33 ASP 90 -0.48472 21 LYS 34 PHE 89 -0.48229 22 HIS 35 THR 88 -0.48153 23 SER 36 VAL 87 -0.41908 24 PHE 39 ARG 219 -0.89669 25 THR 41 ARG 80 -0.31850 26 GLU 43 ASN 45 -0.74726 27 GLU 43 PRO 79 -0.45703 28 ASP 44 ALA 78 -0.30233 29 SER 47 ASP 73 -0.33365 30 ALA 48 LEU 72 -0.40602 31 VAL 49 ASN 71 -0.30176 32 VAL 49 THR 223 -0.78000 33 SER 50 PHE 70 -0.73013 34 ILE 51 GLN 69 -0.90362 35 HIS 52 GLY 68 -0.63376 36 VAL 53 SER 66 -0.94373 37 LEU 54 LYS 65 -0.59176 38 GLN 55 ASN 64 -0.30440 39 ARG 60 ALA 62 -0.96230 40 ALA 61 ASP 63 -0.87049 41 ILE 85 ALA 101 -0.56039 42 PHE 89 HIS 98 -0.41744 43 ASP 90 LEU 97 -0.68100 44 ILE 91 GLY 95 -0.48177 45 ASP 92 ASP 94 -0.95286 46 ILE 96 ILE 114 -0.35994 47 LEU 97 THR 113 -0.51729 48 HIS 98 ILE 112 -0.55335 49 VAL 99 LYS 111 -0.48509 50 SER 100 GLN 110 -0.49778 51 ALA 101 LYS 108 -0.36925 52 LYS 102 GLY 107 -0.60445 53 ASP 103 ASN 105 -0.67698 54 LYS 115 SER 117 -0.87380 55 LEU 120 GLU 124 -0.37118 56 ASN 121 ASP 123 -0.93898 57 ASN 121 GLU 124 -0.43257 58 GLU 122 GLU 124 -1.02502 59 GLU 122 ILE 125 -0.46435 60 ASP 123 ILE 125 -1.25091 61 ASP 123 GLN 126 -0.52684 62 GLU 124 GLN 126 -1.71482 63 GLU 124 LYS 127 -0.68550 64 ILE 125 LYS 127 -1.29258 65 ILE 125 MET 128 -0.39012 66 GLN 126 MET 128 -0.99004 67 GLN 126 VAL 129 -0.56555 68 LYS 127 VAL 129 -1.43893 69 LYS 127 ARG 130 -0.53616 70 MET 128 ARG 130 -0.84440 71 MET 128 ASP 131 -0.44099 72 VAL 129 ASP 131 -0.96612 73 ARG 130 ALA 132 -0.63380 74 ARG 130 GLU 133 -0.34409 75 ASP 131 GLU 133 -1.48931 76 ASP 131 ALA 134 -0.46831 77 ALA 132 ALA 134 -0.93366 78 ALA 132 ASN 135 -0.47888 79 GLU 133 ASN 135 -0.99508 80 ASN 135 GLU 137 -1.32766 81 ASN 135 ALA 138 -0.52949 82 ALA 136 ALA 138 -1.07907 83 ALA 136 ASP 139 -0.52258 84 GLU 137 ASP 139 -1.48589 85 GLU 137 ARG 140 -0.56299 86 ALA 138 ARG 140 -1.38303 87 ALA 138 LYS 141 -0.59824 88 ASP 139 LYS 141 -1.15781 89 ASP 139 PHE 142 -0.46230 90 ARG 140 PHE 142 -0.83501 91 ARG 140 GLU 143 -0.49334 92 LYS 141 GLU 143 -1.52520 93 LYS 141 GLU 144 -0.39883 94 PHE 142 GLU 144 -0.77126 95 PHE 142 LEU 145 -0.36084 96 GLU 143 LEU 145 -1.20578 97 GLU 143 VAL 146 -0.37665 98 GLU 144 VAL 146 -0.83382 99 GLU 144 GLN 147 -0.36265 100 LEU 145 GLN 147 -1.04848 101 LEU 145 THR 148 -0.42903 102 VAL 146 THR 148 -0.79863 103 VAL 146 ARG 149 -0.49150 104 GLN 147 ARG 149 -1.23808 105 GLN 147 ASN 150 -0.47497 106 THR 148 ASN 150 -0.90215 107 THR 148 GLN 151 -0.33742 108 ARG 149 GLN 151 -1.20404 109 ARG 149 GLY 152 -0.45997 110 ASN 150 GLY 152 -1.12918 111 ASN 150 ASP 153 -0.37345 112 GLN 151 ASP 153 -1.19428 113 GLN 151 HIS 154 -0.56341 114 GLY 152 HIS 154 -1.82402 115 GLY 152 LEU 155 -0.73435 116 ASP 153 LEU 155 -1.19568 117 ASP 153 LEU 156 -0.53322 118 HIS 154 LEU 156 -1.09977 119 HIS 154 HIS 157 -0.55043 120 LEU 155 HIS 157 -0.97435 121 LEU 155 SER 158 -0.51373 122 LEU 156 SER 158 -0.95557 123 LEU 156 THR 159 -0.47738 124 HIS 157 THR 159 -0.95523 125 SER 158 ARG 160 -0.66779 126 SER 158 LYS 161 -0.42599 127 THR 159 LYS 161 -1.26409 128 THR 159 GLN 162 -0.30022 129 ARG 160 GLN 162 -0.51062 130 LYS 161 VAL 163 -1.11785 131 LYS 161 GLU 164 -0.38419 132 GLN 162 GLU 164 -0.98456 133 GLN 162 GLU 165 -0.37631 134 VAL 163 GLU 165 -1.27189 135 VAL 163 ALA 166 -0.47130 136 GLU 164 ALA 166 -1.04374 137 ALA 166 ASP 168 -1.01313 138 ALA 166 LYS 169 -0.45455 139 GLY 167 LYS 169 -0.68495 140 PRO 171 ASP 173 -1.15472 141 PRO 171 ASP 174 -0.62089 142 ALA 172 ASP 174 -1.40840 143 ALA 172 LYS 175 -0.49430 144 ASP 173 LYS 175 -0.90531 145 ASP 174 THR 176 -0.76717 146 LYS 175 ALA 177 -0.81392 147 LYS 175 ILE 178 -0.39790 148 THR 176 ILE 178 -1.02378 149 THR 176 GLU 179 -0.38587 150 ALA 177 GLU 179 -0.99481 151 ALA 177 SER 180 -0.53816 152 ILE 178 SER 180 -1.37818 153 ILE 178 ALA 181 -0.61839 154 GLU 179 ALA 181 -1.07931 155 GLU 179 LEU 182 -0.41918 156 SER 180 LEU 182 -1.02530 157 SER 180 THR 183 -0.41511 158 ALA 181 THR 183 -1.05485 159 ALA 181 ALA 184 -0.45877 160 LEU 182 ALA 184 -1.13134 161 LEU 182 LEU 185 -0.49313 162 THR 183 LEU 185 -1.13965 163 THR 183 GLU 186 -0.42490 164 ALA 184 GLU 186 -1.08347 165 ALA 184 THR 187 -0.56607 166 LEU 185 THR 187 -1.36027 167 LEU 185 ALA 188 -0.53619 168 GLU 186 ALA 188 -1.04605 169 GLU 186 LEU 189 -0.34455 170 THR 187 LEU 189 -1.06464 171 ALA 188 LYS 190 -0.67962 172 ASP 193 ALA 195 -1.07658 173 ASP 193 ALA 196 -0.42907 174 LYS 194 ALA 196 -1.18133 175 LYS 194 ILE 197 -0.58484 176 ALA 195 ILE 197 -1.36542 177 ALA 195 GLU 198 -0.75822 178 ALA 196 GLU 198 -1.28663 179 ALA 196 ALA 199 -0.37960 180 ILE 197 ALA 199 -0.77739 181 ILE 197 LYS 200 -0.39649 182 GLU 198 LYS 200 -1.12309 183 GLU 198 MET 201 -0.40043 184 ALA 199 MET 201 -0.93881 185 ALA 199 GLN 202 -0.45472 186 LYS 200 GLN 202 -1.79363 187 LYS 200 GLU 203 -0.57773 188 MET 201 GLU 203 -1.14083 189 MET 201 LEU 204 -0.52048 190 GLN 202 LEU 204 -1.48090 191 GLN 202 ALA 205 -0.69484 192 GLU 203 ALA 205 -1.26760 193 GLU 203 GLN 206 -0.37943 194 LEU 204 GLN 206 -0.90652 195 LEU 204 VAL 207 -0.38176 196 ALA 205 VAL 207 -0.71382 197 SER 208 LYS 210 -0.91470 198 SER 208 LEU 211 -0.37208 199 GLN 209 LEU 211 -0.83545 200 GLN 209 MET 212 -0.34962 201 LYS 210 MET 212 -1.17507 202 LYS 210 GLU 213 -0.45919 203 LEU 211 GLU 213 -1.16047 204 LEU 211 ILE 214 -0.59496 205 MET 212 ILE 214 -1.15990 206 MET 212 ALA 215 -0.54572 207 GLU 213 ALA 215 -0.98516 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 46 52 73 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 47 53 74 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.349819384085091 1 roznica 0.349803391780358 1 roznica 0.349796658903664 1 roznica 0.349799532298783 1 roznica 0.349812430372257 1 roznica 0.349835836353995 1 roznica 0.349870291780558 1 roznica 0.349916389784386 1 roznica 0.349974767885678 1 roznica 0.350046100186137 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 GLU 43 ARG 80 94 ASP 44 GLN 46 95 ASP 44 PRO 77 96 ASP 44 ALA 78 97 ASP 44 PRO 79 98 ASN 45 SER 47 99 ASN 45 PRO 77 100 GLN 46 ALA 48 101 SER 47 ASP 73 102 SER 47 GLY 74 103 ALA 48 ASN 71 104 ALA 48 LEU 72 105 ALA 48 ASP 73 106 ALA 48 THR 223 107 VAL 49 PHE 70 108 VAL 49 ASN 71 109 VAL 49 LEU 222 110 VAL 49 THR 223 111 SER 50 GLN 69 112 SER 50 PHE 70 113 SER 50 ASN 71 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 ILE 51 PHE 70 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 ASN 105 181 LYS 102 SER 106 182 LYS 102 GLY 107 183 LYS 102 LYS 108 184 ASP 103 ASN 105 185 ASP 103 SER 106 186 LYS 104 SER 106 187 ASN 105 GLY 107 188 ILE 114 ALA 116 189 ILE 114 SER 117 190 LYS 115 SER 117 191 ALA 116 SER 118 192 LEU 120 GLU 122 193 LEU 120 ASP 123 194 LEU 120 GLU 124 195 ASN 121 ASP 123 196 ASN 121 GLU 124 197 ASN 121 ILE 125 198 GLU 122 GLU 124 199 GLU 122 ILE 125 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 ALA 134 ALA 136 225 ASN 135 GLU 137 226 ASN 135 ALA 138 227 ASN 135 ASP 139 228 ALA 136 ALA 138 229 ALA 136 ASP 139 230 GLU 137 ASP 139 231 GLU 137 ARG 140 232 GLU 137 LYS 141 233 ALA 138 ARG 140 234 ALA 138 LYS 141 235 ALA 138 PHE 142 236 ASP 139 LYS 141 237 ASP 139 PHE 142 238 ASP 139 GLU 143 239 ARG 140 PHE 142 240 ARG 140 GLU 143 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 GLU 144 THR 148 250 LEU 145 GLN 147 251 LEU 145 THR 148 252 LEU 145 ARG 149 253 VAL 146 THR 148 254 VAL 146 ARG 149 255 VAL 146 ASN 150 256 GLN 147 ARG 149 257 GLN 147 ASN 150 258 THR 148 ASN 150 259 THR 148 GLN 151 260 ARG 149 GLN 151 261 ARG 149 GLY 152 262 ASN 150 GLY 152 263 ASN 150 ASP 153 264 GLN 151 ASP 153 265 GLN 151 HIS 154 266 GLN 151 LEU 155 267 GLY 152 HIS 154 268 GLY 152 LEU 155 269 GLY 152 LEU 156 270 ASP 153 LEU 155 271 ASP 153 LEU 156 272 ASP 153 HIS 157 273 HIS 154 LEU 156 274 HIS 154 HIS 157 275 HIS 154 SER 158 276 LEU 155 HIS 157 277 LEU 155 SER 158 278 LEU 155 THR 159 279 LEU 156 SER 158 280 LEU 156 THR 159 281 HIS 157 THR 159 282 HIS 157 ARG 160 283 SER 158 ARG 160 284 SER 158 LYS 161 285 THR 159 LYS 161 286 THR 159 GLN 162 287 ARG 160 GLN 162 288 ARG 160 VAL 163 289 LYS 161 VAL 163 290 LYS 161 GLU 164 291 GLN 162 GLU 164 292 GLN 162 GLU 165 293 VAL 163 GLU 165 294 VAL 163 ALA 166 295 GLU 164 ALA 166 296 GLU 165 GLY 167 297 ALA 166 ASP 168 298 ALA 166 LYS 169 299 GLY 167 LYS 169 300 ASP 168 LEU 170 301 LEU 170 ALA 172 302 LEU 170 ASP 173 303 LEU 170 ASP 174 304 PRO 171 ASP 173 305 PRO 171 ASP 174 306 PRO 171 LYS 175 307 ALA 172 ASP 174 308 ALA 172 LYS 175 309 ASP 173 LYS 175 310 ASP 173 THR 176 311 ASP 174 THR 176 312 ASP 174 ALA 177 313 LYS 175 ALA 177 314 LYS 175 ILE 178 315 THR 176 ILE 178 316 THR 176 GLU 179 317 ALA 177 GLU 179 318 ALA 177 SER 180 319 ALA 177 ALA 181 320 ILE 178 SER 180 321 ILE 178 ALA 181 322 ILE 178 LEU 182 323 GLU 179 ALA 181 324 GLU 179 LEU 182 325 SER 180 LEU 182 326 SER 180 THR 183 327 ALA 181 THR 183 328 ALA 181 ALA 184 329 LEU 182 ALA 184 330 LEU 182 LEU 185 331 THR 183 LEU 185 332 THR 183 GLU 186 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 MET 201 GLU 203 365 MET 201 LEU 204 366 MET 201 ALA 205 367 GLN 202 LEU 204 368 GLN 202 ALA 205 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -208.958641039350 VDW energy between peptide-group centers: -396.646586130399 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.60205 2 VAL 7 ASN 28 -0.66850 3 VAL 7 THR 29 -0.62350 4 THR 8 LYS 27 -0.31074 5 PRO 9 LYS 27 -0.40598 6 LEU 10 ALA 26 -0.43571 7 LEU 10 GLN 55 -0.50525 8 LEU 10 GLY 56 -0.30883 9 SER 11 ILE 25 -0.72202 10 SER 11 GLN 55 -0.94101 11 LEU 12 THR 23 -0.47757 12 LEU 12 LEU 24 -0.37613 13 LEU 12 LEU 54 -0.65597 14 GLY 13 THR 22 -0.35537 15 GLY 13 VAL 53 -0.55515 16 ILE 14 MET 21 -0.38555 17 GLU 15 GLY 19 -0.48996 18 GLU 15 VAL 20 -0.90162 19 THR 16 GLY 18 -1.30535 20 THR 16 LEU 221 -0.31485 21 GLY 19 ARG 60 -0.65632 22 VAL 20 LYS 59 -0.41916 23 VAL 20 ARG 60 -0.61913 24 ALA 26 ASN 28 -0.50268 25 PRO 32 ILE 91 -0.37227 26 THR 33 ASP 90 -0.48177 27 LYS 34 THR 88 -0.34113 28 LYS 34 PHE 89 -0.47970 29 HIS 35 THR 88 -0.47998 30 SER 36 VAL 87 -0.42215 31 PHE 39 ARG 219 -0.89668 32 THR 41 ARG 80 -0.31845 33 GLU 43 ASN 45 -0.73541 34 GLU 43 PRO 79 -0.46513 35 SER 47 ASP 73 -0.33173 36 SER 47 GLY 74 -0.33261 37 ALA 48 LEU 72 -0.40686 38 VAL 49 ASN 71 -0.30159 39 VAL 49 THR 223 -0.77660 40 SER 50 PHE 70 -0.72742 41 ILE 51 GLN 69 -0.90082 42 HIS 52 GLY 68 -0.63632 43 VAL 53 SER 66 -0.94521 44 LEU 54 ASN 64 -0.35944 45 LEU 54 LYS 65 -0.59066 46 GLN 55 ASN 64 -0.30396 47 ARG 60 ALA 62 -0.96419 48 ALA 61 ASP 63 -0.87091 49 ILE 85 ALA 101 -0.55997 50 PHE 89 HIS 98 -0.41944 51 ASP 90 LEU 97 -0.68602 52 ILE 91 GLY 95 -0.48002 53 ILE 91 ILE 96 -0.42964 54 ASP 92 ASP 94 -0.95166 55 ILE 96 ILE 114 -0.36163 56 LEU 97 THR 113 -0.51445 57 HIS 98 ILE 112 -0.55197 58 VAL 99 LYS 111 -0.48602 59 SER 100 GLU 109 -0.40916 60 SER 100 GLN 110 -0.49724 61 ALA 101 LYS 108 -0.36830 62 LYS 102 GLY 107 -0.60554 63 LYS 102 LYS 108 -0.30237 64 ASP 103 ASN 105 -0.67835 65 LYS 115 SER 117 -0.86970 66 LEU 120 GLU 124 -0.37250 67 ASN 121 ASP 123 -0.94810 68 ASN 121 GLU 124 -0.44017 69 GLU 122 GLU 124 -1.04462 70 GLU 122 ILE 125 -0.46875 71 ASP 123 ILE 125 -1.24520 72 ASP 123 GLN 126 -0.52774 73 GLU 124 GLN 126 -1.72537 74 GLU 124 LYS 127 -0.68276 75 ILE 125 LYS 127 -1.29432 76 ILE 125 MET 128 -0.38920 77 GLN 126 MET 128 -0.99952 78 GLN 126 VAL 129 -0.56681 79 LYS 127 VAL 129 -1.46122 80 LYS 127 ARG 130 -0.53543 81 MET 128 ARG 130 -0.84295 82 MET 128 ASP 131 -0.43998 83 VAL 129 ASP 131 -0.97487 84 ARG 130 ALA 132 -0.63470 85 ARG 130 GLU 133 -0.34331 86 ASP 131 GLU 133 -1.49965 87 ASP 131 ALA 134 -0.46664 88 ALA 132 ALA 134 -0.93113 89 ALA 132 ASN 135 -0.47624 90 GLU 133 ASN 135 -1.00030 91 ASN 135 GLU 137 -1.34310 92 ASN 135 ALA 138 -0.53199 93 ALA 136 ALA 138 -1.08490 94 ALA 136 ASP 139 -0.52206 95 GLU 137 ASP 139 -1.48675 96 GLU 137 ARG 140 -0.56452 97 ALA 138 ARG 140 -1.38058 98 ALA 138 LYS 141 -0.59626 99 ASP 139 LYS 141 -1.15563 100 ASP 139 PHE 142 -0.45928 101 ARG 140 PHE 142 -0.82967 102 ARG 140 GLU 143 -0.49293 103 LYS 141 GLU 143 -1.52344 104 LYS 141 GLU 144 -0.39743 105 PHE 142 GLU 144 -0.76963 106 PHE 142 LEU 145 -0.36207 107 GLU 143 LEU 145 -1.20981 108 GLU 143 VAL 146 -0.37786 109 GLU 144 VAL 146 -0.82644 110 GLU 144 GLN 147 -0.36481 111 LEU 145 GLN 147 -1.06231 112 LEU 145 THR 148 -0.42969 113 VAL 146 THR 148 -0.78894 114 VAL 146 ARG 149 -0.48796 115 GLN 147 ARG 149 -1.24889 116 GLN 147 ASN 150 -0.47381 117 THR 148 ASN 150 -0.89726 118 THR 148 GLN 151 -0.33511 119 ARG 149 GLN 151 -1.21703 120 ARG 149 GLY 152 -0.46067 121 ASN 150 GLY 152 -1.12450 122 ASN 150 ASP 153 -0.37389 123 GLN 151 ASP 153 -1.19972 124 GLN 151 HIS 154 -0.56799 125 GLY 152 HIS 154 -1.82818 126 GLY 152 LEU 155 -0.74012 127 ASP 153 LEU 155 -1.20474 128 ASP 153 LEU 156 -0.53136 129 HIS 154 LEU 156 -1.08890 130 HIS 154 HIS 157 -0.54688 131 LEU 155 HIS 157 -0.97673 132 LEU 155 SER 158 -0.51312 133 LEU 156 SER 158 -0.95901 134 LEU 156 THR 159 -0.48368 135 HIS 157 THR 159 -0.96957 136 SER 158 ARG 160 -0.65387 137 SER 158 LYS 161 -0.41932 138 THR 159 LYS 161 -1.26862 139 ARG 160 GLN 162 -0.50940 140 LYS 161 VAL 163 -1.13174 141 LYS 161 GLU 164 -0.38886 142 GLN 162 GLU 164 -0.99044 143 GLN 162 GLU 165 -0.37694 144 VAL 163 GLU 165 -1.27277 145 VAL 163 ALA 166 -0.47108 146 GLU 164 ALA 166 -1.05249 147 ALA 166 ASP 168 -1.01724 148 ALA 166 LYS 169 -0.45882 149 GLY 167 LYS 169 -0.68900 150 PRO 171 ASP 173 -1.15290 151 PRO 171 ASP 174 -0.61824 152 ALA 172 ASP 174 -1.40104 153 ALA 172 LYS 175 -0.48739 154 ASP 173 LYS 175 -0.89914 155 ASP 174 THR 176 -0.77515 156 LYS 175 ALA 177 -0.81307 157 LYS 175 ILE 178 -0.39942 158 THR 176 ILE 178 -1.02534 159 THR 176 GLU 179 -0.38759 160 ALA 177 GLU 179 -0.99398 161 ALA 177 SER 180 -0.53648 162 ILE 178 SER 180 -1.36771 163 ILE 178 ALA 181 -0.61762 164 GLU 179 ALA 181 -1.08293 165 GLU 179 LEU 182 -0.41636 166 SER 180 LEU 182 -1.01272 167 SER 180 THR 183 -0.41319 168 ALA 181 THR 183 -1.06009 169 ALA 181 ALA 184 -0.46154 170 LEU 182 ALA 184 -1.13411 171 LEU 182 LEU 185 -0.49528 172 THR 183 LEU 185 -1.14494 173 THR 183 GLU 186 -0.42594 174 ALA 184 GLU 186 -1.07736 175 ALA 184 THR 187 -0.56398 176 LEU 185 THR 187 -1.35855 177 LEU 185 ALA 188 -0.53862 178 GLU 186 ALA 188 -1.05052 179 GLU 186 LEU 189 -0.34608 180 THR 187 LEU 189 -1.06454 181 ALA 188 LYS 190 -0.68357 182 ASP 193 ALA 195 -1.08113 183 ASP 193 ALA 196 -0.43037 184 LYS 194 ALA 196 -1.18289 185 LYS 194 ILE 197 -0.58350 186 ALA 195 ILE 197 -1.36177 187 ALA 195 GLU 198 -0.75515 188 ALA 196 GLU 198 -1.28967 189 ALA 196 ALA 199 -0.37913 190 ILE 197 ALA 199 -0.77915 191 ILE 197 LYS 200 -0.39862 192 GLU 198 LYS 200 -1.12840 193 GLU 198 MET 201 -0.40049 194 ALA 199 MET 201 -0.93059 195 ALA 199 GLN 202 -0.45392 196 LYS 200 GLN 202 -1.80424 197 LYS 200 GLU 203 -0.57375 198 MET 201 GLU 203 -1.12726 199 MET 201 LEU 204 -0.51794 200 GLN 202 LEU 204 -1.47668 201 GLN 202 ALA 205 -0.69413 202 GLU 203 ALA 205 -1.27568 203 GLU 203 GLN 206 -0.37989 204 LEU 204 GLN 206 -0.89812 205 LEU 204 VAL 207 -0.37984 206 ALA 205 VAL 207 -0.71075 207 SER 208 LYS 210 -0.91300 208 SER 208 LEU 211 -0.37076 209 GLN 209 LEU 211 -0.83468 210 GLN 209 MET 212 -0.35072 211 LYS 210 MET 212 -1.18782 212 LYS 210 GLU 213 -0.45943 213 LEU 211 GLU 213 -1.15896 214 LEU 211 ILE 214 -0.59654 215 MET 212 ILE 214 -1.16201 216 MET 212 ALA 215 -0.54897 217 GLU 213 ALA 215 -0.99187 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.60205 2 VAL 7 ASN 28 -0.66850 3 PRO 9 LYS 27 -0.40598 4 LEU 10 ALA 26 -0.43571 5 LEU 10 GLY 56 -0.30883 6 SER 11 ILE 25 -0.72202 7 SER 11 GLN 55 -0.94101 8 LEU 12 THR 23 -0.47757 9 LEU 12 LEU 54 -0.65597 10 GLY 13 THR 22 -0.35537 11 GLY 13 VAL 53 -0.55515 12 ILE 14 MET 21 -0.38555 13 GLU 15 VAL 20 -0.90162 14 THR 16 GLY 18 -1.30535 15 THR 16 LEU 221 -0.31485 16 GLY 19 ARG 60 -0.65632 17 VAL 20 LYS 59 -0.41916 18 ALA 26 ASN 28 -0.50268 19 PRO 32 ILE 91 -0.37227 20 THR 33 ASP 90 -0.48177 21 LYS 34 PHE 89 -0.47970 22 HIS 35 THR 88 -0.47998 23 SER 36 VAL 87 -0.42215 24 PHE 39 ARG 219 -0.89668 25 THR 41 ARG 80 -0.31845 26 GLU 43 ASN 45 -0.73541 27 GLU 43 PRO 79 -0.46513 28 SER 47 GLY 74 -0.33261 29 ALA 48 LEU 72 -0.40686 30 VAL 49 ASN 71 -0.30159 31 VAL 49 THR 223 -0.77660 32 SER 50 PHE 70 -0.72742 33 ILE 51 GLN 69 -0.90082 34 HIS 52 GLY 68 -0.63632 35 VAL 53 SER 66 -0.94521 36 LEU 54 LYS 65 -0.59066 37 GLN 55 ASN 64 -0.30396 38 ARG 60 ALA 62 -0.96419 39 ALA 61 ASP 63 -0.87091 40 ILE 85 ALA 101 -0.55997 41 PHE 89 HIS 98 -0.41944 42 ASP 90 LEU 97 -0.68602 43 ILE 91 GLY 95 -0.48002 44 ASP 92 ASP 94 -0.95166 45 ILE 96 ILE 114 -0.36163 46 LEU 97 THR 113 -0.51445 47 HIS 98 ILE 112 -0.55197 48 VAL 99 LYS 111 -0.48602 49 SER 100 GLN 110 -0.49724 50 ALA 101 LYS 108 -0.36830 51 LYS 102 GLY 107 -0.60554 52 ASP 103 ASN 105 -0.67835 53 LYS 115 SER 117 -0.86970 54 LEU 120 GLU 124 -0.37250 55 ASN 121 ASP 123 -0.94810 56 ASN 121 GLU 124 -0.44017 57 GLU 122 GLU 124 -1.04462 58 GLU 122 ILE 125 -0.46875 59 ASP 123 ILE 125 -1.24520 60 ASP 123 GLN 126 -0.52774 61 GLU 124 GLN 126 -1.72537 62 GLU 124 LYS 127 -0.68276 63 ILE 125 LYS 127 -1.29432 64 ILE 125 MET 128 -0.38920 65 GLN 126 MET 128 -0.99952 66 GLN 126 VAL 129 -0.56681 67 LYS 127 VAL 129 -1.46122 68 LYS 127 ARG 130 -0.53543 69 MET 128 ARG 130 -0.84295 70 MET 128 ASP 131 -0.43998 71 VAL 129 ASP 131 -0.97487 72 ARG 130 ALA 132 -0.63470 73 ARG 130 GLU 133 -0.34331 74 ASP 131 GLU 133 -1.49965 75 ASP 131 ALA 134 -0.46664 76 ALA 132 ALA 134 -0.93113 77 ALA 132 ASN 135 -0.47624 78 GLU 133 ASN 135 -1.00030 79 ASN 135 GLU 137 -1.34310 80 ASN 135 ALA 138 -0.53199 81 ALA 136 ALA 138 -1.08490 82 ALA 136 ASP 139 -0.52206 83 GLU 137 ASP 139 -1.48675 84 GLU 137 ARG 140 -0.56452 85 ALA 138 ARG 140 -1.38058 86 ALA 138 LYS 141 -0.59626 87 ASP 139 LYS 141 -1.15563 88 ASP 139 PHE 142 -0.45928 89 ARG 140 PHE 142 -0.82967 90 ARG 140 GLU 143 -0.49293 91 LYS 141 GLU 143 -1.52344 92 LYS 141 GLU 144 -0.39743 93 PHE 142 GLU 144 -0.76963 94 PHE 142 LEU 145 -0.36207 95 GLU 143 LEU 145 -1.20981 96 GLU 143 VAL 146 -0.37786 97 GLU 144 VAL 146 -0.82644 98 GLU 144 GLN 147 -0.36481 99 LEU 145 GLN 147 -1.06231 100 LEU 145 THR 148 -0.42969 101 VAL 146 THR 148 -0.78894 102 VAL 146 ARG 149 -0.48796 103 GLN 147 ARG 149 -1.24889 104 GLN 147 ASN 150 -0.47381 105 THR 148 ASN 150 -0.89726 106 THR 148 GLN 151 -0.33511 107 ARG 149 GLN 151 -1.21703 108 ARG 149 GLY 152 -0.46067 109 ASN 150 GLY 152 -1.12450 110 ASN 150 ASP 153 -0.37389 111 GLN 151 ASP 153 -1.19972 112 GLN 151 HIS 154 -0.56799 113 GLY 152 HIS 154 -1.82818 114 GLY 152 LEU 155 -0.74012 115 ASP 153 LEU 155 -1.20474 116 ASP 153 LEU 156 -0.53136 117 HIS 154 LEU 156 -1.08890 118 HIS 154 HIS 157 -0.54688 119 LEU 155 HIS 157 -0.97673 120 LEU 155 SER 158 -0.51312 121 LEU 156 SER 158 -0.95901 122 LEU 156 THR 159 -0.48368 123 HIS 157 THR 159 -0.96957 124 SER 158 ARG 160 -0.65387 125 SER 158 LYS 161 -0.41932 126 THR 159 LYS 161 -1.26862 127 ARG 160 GLN 162 -0.50940 128 LYS 161 VAL 163 -1.13174 129 LYS 161 GLU 164 -0.38886 130 GLN 162 GLU 164 -0.99044 131 GLN 162 GLU 165 -0.37694 132 VAL 163 GLU 165 -1.27277 133 VAL 163 ALA 166 -0.47108 134 GLU 164 ALA 166 -1.05249 135 ALA 166 ASP 168 -1.01724 136 ALA 166 LYS 169 -0.45882 137 GLY 167 LYS 169 -0.68900 138 PRO 171 ASP 173 -1.15290 139 PRO 171 ASP 174 -0.61824 140 ALA 172 ASP 174 -1.40104 141 ALA 172 LYS 175 -0.48739 142 ASP 173 LYS 175 -0.89914 143 ASP 174 THR 176 -0.77515 144 LYS 175 ALA 177 -0.81307 145 LYS 175 ILE 178 -0.39942 146 THR 176 ILE 178 -1.02534 147 THR 176 GLU 179 -0.38759 148 ALA 177 GLU 179 -0.99398 149 ALA 177 SER 180 -0.53648 150 ILE 178 SER 180 -1.36771 151 ILE 178 ALA 181 -0.61762 152 GLU 179 ALA 181 -1.08293 153 GLU 179 LEU 182 -0.41636 154 SER 180 LEU 182 -1.01272 155 SER 180 THR 183 -0.41319 156 ALA 181 THR 183 -1.06009 157 ALA 181 ALA 184 -0.46154 158 LEU 182 ALA 184 -1.13411 159 LEU 182 LEU 185 -0.49528 160 THR 183 LEU 185 -1.14494 161 THR 183 GLU 186 -0.42594 162 ALA 184 GLU 186 -1.07736 163 ALA 184 THR 187 -0.56398 164 LEU 185 THR 187 -1.35855 165 LEU 185 ALA 188 -0.53862 166 GLU 186 ALA 188 -1.05052 167 GLU 186 LEU 189 -0.34608 168 THR 187 LEU 189 -1.06454 169 ALA 188 LYS 190 -0.68357 170 ASP 193 ALA 195 -1.08113 171 ASP 193 ALA 196 -0.43037 172 LYS 194 ALA 196 -1.18289 173 LYS 194 ILE 197 -0.58350 174 ALA 195 ILE 197 -1.36177 175 ALA 195 GLU 198 -0.75515 176 ALA 196 GLU 198 -1.28967 177 ALA 196 ALA 199 -0.37913 178 ILE 197 ALA 199 -0.77915 179 ILE 197 LYS 200 -0.39862 180 GLU 198 LYS 200 -1.12840 181 GLU 198 MET 201 -0.40049 182 ALA 199 MET 201 -0.93059 183 ALA 199 GLN 202 -0.45392 184 LYS 200 GLN 202 -1.80424 185 LYS 200 GLU 203 -0.57375 186 MET 201 GLU 203 -1.12726 187 MET 201 LEU 204 -0.51794 188 GLN 202 LEU 204 -1.47668 189 GLN 202 ALA 205 -0.69413 190 GLU 203 ALA 205 -1.27568 191 GLU 203 GLN 206 -0.37989 192 LEU 204 GLN 206 -0.89812 193 LEU 204 VAL 207 -0.37984 194 ALA 205 VAL 207 -0.71075 195 SER 208 LYS 210 -0.91300 196 SER 208 LEU 211 -0.37076 197 GLN 209 LEU 211 -0.83468 198 GLN 209 MET 212 -0.35072 199 LYS 210 MET 212 -1.18782 200 LYS 210 GLU 213 -0.45943 201 LEU 211 GLU 213 -1.15896 202 LEU 211 ILE 214 -0.59654 203 MET 212 ILE 214 -1.16201 204 MET 212 ALA 215 -0.54897 205 GLU 213 ALA 215 -0.99187 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 47 52 72 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 48 53 73 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.350131129099516 1 roznica 0.350230536050653 1 roznica 0.350345052948957 1 roznica 0.350475412709813 1 roznica 0.350622340022921 1 roznica 0.350786542272802 1 roznica 0.350968700779175 1 roznica 0.351169462439918 1 roznica 0.351389431923694 1 roznica 0.351629164477557 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 GLU 43 ARG 80 94 ASP 44 GLN 46 95 ASP 44 PRO 77 96 ASP 44 ALA 78 97 ASP 44 PRO 79 98 ASN 45 SER 47 99 ASN 45 PRO 77 100 GLN 46 ALA 48 101 SER 47 ASP 73 102 SER 47 GLY 74 103 ALA 48 ASN 71 104 ALA 48 LEU 72 105 ALA 48 ASP 73 106 ALA 48 THR 223 107 VAL 49 PHE 70 108 VAL 49 ASN 71 109 VAL 49 LEU 222 110 VAL 49 THR 223 111 SER 50 GLN 69 112 SER 50 PHE 70 113 SER 50 ASN 71 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 ILE 51 PHE 70 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 ASN 105 181 LYS 102 SER 106 182 LYS 102 GLY 107 183 LYS 102 LYS 108 184 ASP 103 ASN 105 185 ASP 103 SER 106 186 LYS 104 SER 106 187 ASN 105 GLY 107 188 ILE 114 ALA 116 189 ILE 114 SER 117 190 LYS 115 SER 117 191 ALA 116 SER 118 192 LEU 120 GLU 122 193 LEU 120 ASP 123 194 LEU 120 GLU 124 195 ASN 121 ASP 123 196 ASN 121 GLU 124 197 ASN 121 ILE 125 198 GLU 122 GLU 124 199 GLU 122 ILE 125 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 ALA 134 ALA 136 225 ASN 135 GLU 137 226 ASN 135 ALA 138 227 ASN 135 ASP 139 228 ALA 136 ALA 138 229 ALA 136 ASP 139 230 GLU 137 ASP 139 231 GLU 137 ARG 140 232 GLU 137 LYS 141 233 ALA 138 ARG 140 234 ALA 138 LYS 141 235 ALA 138 PHE 142 236 ASP 139 LYS 141 237 ASP 139 PHE 142 238 ASP 139 GLU 143 239 ARG 140 PHE 142 240 ARG 140 GLU 143 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 LEU 145 GLN 147 250 LEU 145 THR 148 251 LEU 145 ARG 149 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLN 151 LEU 155 266 GLY 152 HIS 154 267 GLY 152 LEU 155 268 GLY 152 LEU 156 269 ASP 153 LEU 155 270 ASP 153 LEU 156 271 ASP 153 HIS 157 272 HIS 154 LEU 156 273 HIS 154 HIS 157 274 HIS 154 SER 158 275 LEU 155 HIS 157 276 LEU 155 SER 158 277 LEU 155 THR 159 278 LEU 156 SER 158 279 LEU 156 THR 159 280 HIS 157 THR 159 281 HIS 157 ARG 160 282 SER 158 ARG 160 283 SER 158 LYS 161 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 LYS 194 ALA 196 348 LYS 194 ILE 197 349 LYS 194 GLU 198 350 ALA 195 ILE 197 351 ALA 195 GLU 198 352 ALA 195 ALA 199 353 ALA 196 GLU 198 354 ALA 196 ALA 199 355 ILE 197 ALA 199 356 ILE 197 LYS 200 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLU 203 ALA 205 369 GLU 203 GLN 206 370 LEU 204 GLN 206 371 LEU 204 VAL 207 372 ALA 205 VAL 207 373 ALA 205 SER 208 374 GLN 206 SER 208 375 VAL 207 GLN 209 376 SER 208 LYS 210 377 SER 208 LEU 211 378 GLN 209 LEU 211 379 GLN 209 MET 212 380 LYS 210 MET 212 381 LYS 210 GLU 213 382 LYS 210 ILE 214 383 LEU 211 GLU 213 384 LEU 211 ILE 214 385 LEU 211 ALA 215 386 MET 212 ILE 214 387 MET 212 ALA 215 388 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -209.294896541063 VDW energy between peptide-group centers: -396.040517237313 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.60394 2 VAL 7 ASN 28 -0.65982 3 VAL 7 THR 29 -0.62227 4 THR 8 LYS 27 -0.31129 5 PRO 9 LYS 27 -0.40278 6 LEU 10 ALA 26 -0.43855 7 LEU 10 GLN 55 -0.50397 8 LEU 10 GLY 56 -0.30845 9 SER 11 ILE 25 -0.72983 10 SER 11 GLN 55 -0.93508 11 LEU 12 THR 23 -0.47885 12 LEU 12 LEU 24 -0.37698 13 LEU 12 LEU 54 -0.65794 14 GLY 13 THR 22 -0.35676 15 GLY 13 VAL 53 -0.55170 16 ILE 14 MET 21 -0.38688 17 GLU 15 GLY 19 -0.48832 18 GLU 15 VAL 20 -0.88899 19 THR 16 GLY 18 -1.32126 20 THR 16 LEU 221 -0.31507 21 GLY 19 ARG 60 -0.66131 22 VAL 20 LYS 59 -0.42186 23 VAL 20 ARG 60 -0.61922 24 ALA 26 ASN 28 -0.50703 25 PRO 32 ILE 91 -0.36995 26 THR 33 ASP 90 -0.47968 27 LYS 34 THR 88 -0.33989 28 LYS 34 PHE 89 -0.47603 29 HIS 35 THR 88 -0.47733 30 SER 36 VAL 87 -0.42388 31 PHE 39 ARG 219 -0.89684 32 THR 41 ARG 80 -0.31869 33 GLU 43 ASN 45 -0.71617 34 GLU 43 PRO 79 -0.48880 35 SER 47 ASP 73 -0.32869 36 SER 47 GLY 74 -0.33767 37 ALA 48 LEU 72 -0.40811 38 VAL 49 ASN 71 -0.30017 39 VAL 49 THR 223 -0.77658 40 SER 50 PHE 70 -0.72163 41 ILE 51 GLN 69 -0.89461 42 HIS 52 GLY 68 -0.63940 43 VAL 53 SER 66 -0.94635 44 LEU 54 ASN 64 -0.35703 45 LEU 54 LYS 65 -0.59040 46 GLN 55 ASN 64 -0.30462 47 ARG 60 ALA 62 -0.96436 48 ALA 61 ASP 63 -0.87064 49 ILE 85 ALA 101 -0.55451 50 ILE 85 LYS 102 -0.30567 51 PHE 89 HIS 98 -0.42335 52 ASP 90 LEU 97 -0.68927 53 ILE 91 GLY 95 -0.47855 54 ILE 91 ILE 96 -0.42895 55 ASP 92 ASP 94 -0.95036 56 ILE 96 ILE 114 -0.36299 57 LEU 97 THR 113 -0.51103 58 HIS 98 ILE 112 -0.55284 59 VAL 99 LYS 111 -0.48612 60 SER 100 GLU 109 -0.40941 61 SER 100 GLN 110 -0.49873 62 ALA 101 LYS 108 -0.36567 63 LYS 102 GLY 107 -0.60233 64 LYS 102 LYS 108 -0.30056 65 ASP 103 ASN 105 -0.67828 66 LYS 115 SER 117 -0.86446 67 LEU 120 GLU 124 -0.37701 68 ASN 121 ASP 123 -0.96718 69 ASN 121 GLU 124 -0.45807 70 GLU 122 GLU 124 -1.09515 71 GLU 122 ILE 125 -0.47615 72 ASP 123 ILE 125 -1.21814 73 ASP 123 GLN 126 -0.52180 74 GLU 124 GLN 126 -1.72301 75 GLU 124 LYS 127 -0.67802 76 ILE 125 LYS 127 -1.32044 77 ILE 125 MET 128 -0.39167 78 GLN 126 MET 128 -1.02869 79 GLN 126 VAL 129 -0.57630 80 LYS 127 VAL 129 -1.50368 81 LYS 127 ARG 130 -0.53444 82 MET 128 ARG 130 -0.83593 83 MET 128 ASP 131 -0.43620 84 VAL 129 ASP 131 -0.98975 85 ARG 130 ALA 132 -0.62498 86 ARG 130 GLU 133 -0.33774 87 ASP 131 GLU 133 -1.51728 88 ASP 131 ALA 134 -0.46564 89 ALA 132 ALA 134 -0.93074 90 ALA 132 ASN 135 -0.48225 91 GLU 133 ASN 135 -1.03344 92 ASN 135 GLU 137 -1.35160 93 ASN 135 ALA 138 -0.53174 94 ALA 136 ALA 138 -1.09497 95 ALA 136 ASP 139 -0.52538 96 GLU 137 ASP 139 -1.51413 97 GLU 137 ARG 140 -0.57310 98 ALA 138 ARG 140 -1.37127 99 ALA 138 LYS 141 -0.59573 100 ASP 139 LYS 141 -1.15450 101 ASP 139 PHE 142 -0.44875 102 ARG 140 PHE 142 -0.80957 103 ARG 140 GLU 143 -0.48963 104 LYS 141 GLU 143 -1.52762 105 LYS 141 GLU 144 -0.39725 106 PHE 142 GLU 144 -0.77592 107 PHE 142 LEU 145 -0.36606 108 GLU 143 LEU 145 -1.23160 109 GLU 143 VAL 146 -0.38170 110 GLU 144 VAL 146 -0.81552 111 GLU 144 GLN 147 -0.36668 112 LEU 145 GLN 147 -1.07873 113 LEU 145 THR 148 -0.42660 114 VAL 146 THR 148 -0.77202 115 VAL 146 ARG 149 -0.48189 116 GLN 147 ARG 149 -1.26147 117 GLN 147 ASN 150 -0.47263 118 THR 148 ASN 150 -0.89499 119 THR 148 GLN 151 -0.33369 120 ARG 149 GLN 151 -1.24406 121 ARG 149 GLY 152 -0.46584 122 ASN 150 GLY 152 -1.12429 123 ASN 150 ASP 153 -0.37331 124 GLN 151 ASP 153 -1.19579 125 GLN 151 HIS 154 -0.57002 126 GLY 152 HIS 154 -1.82548 127 GLY 152 LEU 155 -0.74484 128 ASP 153 LEU 155 -1.21604 129 ASP 153 LEU 156 -0.53067 130 HIS 154 LEU 156 -1.07827 131 HIS 154 HIS 157 -0.54327 132 LEU 155 HIS 157 -0.97616 133 LEU 155 SER 158 -0.51253 134 LEU 156 SER 158 -0.96520 135 LEU 156 THR 159 -0.49335 136 HIS 157 THR 159 -0.98562 137 SER 158 ARG 160 -0.62899 138 SER 158 LYS 161 -0.40893 139 THR 159 LYS 161 -1.27587 140 ARG 160 GLN 162 -0.51251 141 LYS 161 VAL 163 -1.14846 142 LYS 161 GLU 164 -0.39216 143 GLN 162 GLU 164 -0.98981 144 GLN 162 GLU 165 -0.37312 145 VAL 163 GLU 165 -1.26979 146 VAL 163 ALA 166 -0.47248 147 GLU 164 ALA 166 -1.08565 148 ALA 166 ASP 168 -1.01978 149 ALA 166 LYS 169 -0.46078 150 GLY 167 LYS 169 -0.69163 151 PRO 171 ASP 173 -1.15888 152 PRO 171 ASP 174 -0.61693 153 ALA 172 ASP 174 -1.38787 154 ALA 172 LYS 175 -0.47955 155 ASP 173 LYS 175 -0.89063 156 ASP 174 THR 176 -0.78463 157 LYS 175 ALA 177 -0.81132 158 LYS 175 ILE 178 -0.40053 159 THR 176 ILE 178 -1.02180 160 THR 176 GLU 179 -0.38957 161 ALA 177 GLU 179 -0.99437 162 ALA 177 SER 180 -0.53554 163 ILE 178 SER 180 -1.35925 164 ILE 178 ALA 181 -0.61791 165 GLU 179 ALA 181 -1.08242 166 GLU 179 LEU 182 -0.41288 167 SER 180 LEU 182 -1.00418 168 SER 180 THR 183 -0.41118 169 ALA 181 THR 183 -1.06331 170 ALA 181 ALA 184 -0.46433 171 LEU 182 ALA 184 -1.13780 172 LEU 182 LEU 185 -0.49761 173 THR 183 LEU 185 -1.15168 174 THR 183 GLU 186 -0.42772 175 ALA 184 GLU 186 -1.07139 176 ALA 184 THR 187 -0.56099 177 LEU 185 THR 187 -1.35242 178 LEU 185 ALA 188 -0.54000 179 GLU 186 ALA 188 -1.05451 180 GLU 186 LEU 189 -0.34791 181 THR 187 LEU 189 -1.06560 182 ALA 188 LYS 190 -0.68848 183 ASP 193 ALA 195 -1.08452 184 ASP 193 ALA 196 -0.43076 185 LYS 194 ALA 196 -1.17975 186 LYS 194 ILE 197 -0.58293 187 ALA 195 ILE 197 -1.35932 188 ALA 195 GLU 198 -0.75295 189 ALA 196 GLU 198 -1.29400 190 ALA 196 ALA 199 -0.37832 191 ILE 197 ALA 199 -0.77602 192 ILE 197 LYS 200 -0.39961 193 GLU 198 LYS 200 -1.13479 194 GLU 198 MET 201 -0.39900 195 ALA 199 MET 201 -0.91633 196 ALA 199 GLN 202 -0.45350 197 LYS 200 GLN 202 -1.81260 198 LYS 200 GLU 203 -0.57167 199 MET 201 GLU 203 -1.11770 200 MET 201 LEU 204 -0.51650 201 GLN 202 LEU 204 -1.46768 202 GLN 202 ALA 205 -0.69476 203 GLU 203 ALA 205 -1.28912 204 GLU 203 GLN 206 -0.38030 205 LEU 204 GLN 206 -0.89093 206 LEU 204 VAL 207 -0.37839 207 ALA 205 VAL 207 -0.70556 208 SER 208 LYS 210 -0.91365 209 SER 208 LEU 211 -0.36926 210 GLN 209 LEU 211 -0.83311 211 GLN 209 MET 212 -0.35118 212 LYS 210 MET 212 -1.20110 213 LYS 210 GLU 213 -0.46020 214 LEU 211 GLU 213 -1.16167 215 LEU 211 ILE 214 -0.60138 216 MET 212 ILE 214 -1.17221 217 MET 212 ALA 215 -0.55242 218 GLU 213 ALA 215 -0.99295 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.60394 2 VAL 7 ASN 28 -0.65982 3 PRO 9 LYS 27 -0.40278 4 LEU 10 ALA 26 -0.43855 5 LEU 10 GLY 56 -0.30845 6 SER 11 ILE 25 -0.72983 7 SER 11 GLN 55 -0.93508 8 LEU 12 THR 23 -0.47885 9 LEU 12 LEU 54 -0.65794 10 GLY 13 THR 22 -0.35676 11 GLY 13 VAL 53 -0.55170 12 ILE 14 MET 21 -0.38688 13 GLU 15 VAL 20 -0.88899 14 THR 16 GLY 18 -1.32126 15 THR 16 LEU 221 -0.31507 16 GLY 19 ARG 60 -0.66131 17 VAL 20 LYS 59 -0.42186 18 ALA 26 ASN 28 -0.50703 19 PRO 32 ILE 91 -0.36995 20 THR 33 ASP 90 -0.47968 21 LYS 34 PHE 89 -0.47603 22 HIS 35 THR 88 -0.47733 23 SER 36 VAL 87 -0.42388 24 PHE 39 ARG 219 -0.89684 25 THR 41 ARG 80 -0.31869 26 GLU 43 ASN 45 -0.71617 27 GLU 43 PRO 79 -0.48880 28 SER 47 GLY 74 -0.33767 29 ALA 48 LEU 72 -0.40811 30 VAL 49 ASN 71 -0.30017 31 VAL 49 THR 223 -0.77658 32 SER 50 PHE 70 -0.72163 33 ILE 51 GLN 69 -0.89461 34 HIS 52 GLY 68 -0.63940 35 VAL 53 SER 66 -0.94635 36 LEU 54 LYS 65 -0.59040 37 GLN 55 ASN 64 -0.30462 38 ARG 60 ALA 62 -0.96436 39 ALA 61 ASP 63 -0.87064 40 ILE 85 ALA 101 -0.55451 41 PHE 89 HIS 98 -0.42335 42 ASP 90 LEU 97 -0.68927 43 ILE 91 GLY 95 -0.47855 44 ASP 92 ASP 94 -0.95036 45 ILE 96 ILE 114 -0.36299 46 LEU 97 THR 113 -0.51103 47 HIS 98 ILE 112 -0.55284 48 VAL 99 LYS 111 -0.48612 49 SER 100 GLN 110 -0.49873 50 ALA 101 LYS 108 -0.36567 51 LYS 102 GLY 107 -0.60233 52 ASP 103 ASN 105 -0.67828 53 LYS 115 SER 117 -0.86446 54 LEU 120 GLU 124 -0.37701 55 ASN 121 ASP 123 -0.96718 56 ASN 121 GLU 124 -0.45807 57 GLU 122 GLU 124 -1.09515 58 GLU 122 ILE 125 -0.47615 59 ASP 123 ILE 125 -1.21814 60 ASP 123 GLN 126 -0.52180 61 GLU 124 GLN 126 -1.72301 62 GLU 124 LYS 127 -0.67802 63 ILE 125 LYS 127 -1.32044 64 ILE 125 MET 128 -0.39167 65 GLN 126 MET 128 -1.02869 66 GLN 126 VAL 129 -0.57630 67 LYS 127 VAL 129 -1.50368 68 LYS 127 ARG 130 -0.53444 69 MET 128 ARG 130 -0.83593 70 MET 128 ASP 131 -0.43620 71 VAL 129 ASP 131 -0.98975 72 ARG 130 ALA 132 -0.62498 73 ARG 130 GLU 133 -0.33774 74 ASP 131 GLU 133 -1.51728 75 ASP 131 ALA 134 -0.46564 76 ALA 132 ALA 134 -0.93074 77 ALA 132 ASN 135 -0.48225 78 GLU 133 ASN 135 -1.03344 79 ASN 135 GLU 137 -1.35160 80 ASN 135 ALA 138 -0.53174 81 ALA 136 ALA 138 -1.09497 82 ALA 136 ASP 139 -0.52538 83 GLU 137 ASP 139 -1.51413 84 GLU 137 ARG 140 -0.57310 85 ALA 138 ARG 140 -1.37127 86 ALA 138 LYS 141 -0.59573 87 ASP 139 LYS 141 -1.15450 88 ASP 139 PHE 142 -0.44875 89 ARG 140 PHE 142 -0.80957 90 ARG 140 GLU 143 -0.48963 91 LYS 141 GLU 143 -1.52762 92 LYS 141 GLU 144 -0.39725 93 PHE 142 GLU 144 -0.77592 94 PHE 142 LEU 145 -0.36606 95 GLU 143 LEU 145 -1.23160 96 GLU 143 VAL 146 -0.38170 97 GLU 144 VAL 146 -0.81552 98 GLU 144 GLN 147 -0.36668 99 LEU 145 GLN 147 -1.07873 100 LEU 145 THR 148 -0.42660 101 VAL 146 THR 148 -0.77202 102 VAL 146 ARG 149 -0.48189 103 GLN 147 ARG 149 -1.26147 104 GLN 147 ASN 150 -0.47263 105 THR 148 ASN 150 -0.89499 106 THR 148 GLN 151 -0.33369 107 ARG 149 GLN 151 -1.24406 108 ARG 149 GLY 152 -0.46584 109 ASN 150 GLY 152 -1.12429 110 ASN 150 ASP 153 -0.37331 111 GLN 151 ASP 153 -1.19579 112 GLN 151 HIS 154 -0.57002 113 GLY 152 HIS 154 -1.82548 114 GLY 152 LEU 155 -0.74484 115 ASP 153 LEU 155 -1.21604 116 ASP 153 LEU 156 -0.53067 117 HIS 154 LEU 156 -1.07827 118 HIS 154 HIS 157 -0.54327 119 LEU 155 HIS 157 -0.97616 120 LEU 155 SER 158 -0.51253 121 LEU 156 SER 158 -0.96520 122 LEU 156 THR 159 -0.49335 123 HIS 157 THR 159 -0.98562 124 SER 158 ARG 160 -0.62899 125 SER 158 LYS 161 -0.40893 126 THR 159 LYS 161 -1.27587 127 ARG 160 GLN 162 -0.51251 128 LYS 161 VAL 163 -1.14846 129 LYS 161 GLU 164 -0.39216 130 GLN 162 GLU 164 -0.98981 131 GLN 162 GLU 165 -0.37312 132 VAL 163 GLU 165 -1.26979 133 VAL 163 ALA 166 -0.47248 134 GLU 164 ALA 166 -1.08565 135 ALA 166 ASP 168 -1.01978 136 ALA 166 LYS 169 -0.46078 137 GLY 167 LYS 169 -0.69163 138 PRO 171 ASP 173 -1.15888 139 PRO 171 ASP 174 -0.61693 140 ALA 172 ASP 174 -1.38787 141 ALA 172 LYS 175 -0.47955 142 ASP 173 LYS 175 -0.89063 143 ASP 174 THR 176 -0.78463 144 LYS 175 ALA 177 -0.81132 145 LYS 175 ILE 178 -0.40053 146 THR 176 ILE 178 -1.02180 147 THR 176 GLU 179 -0.38957 148 ALA 177 GLU 179 -0.99437 149 ALA 177 SER 180 -0.53554 150 ILE 178 SER 180 -1.35925 151 ILE 178 ALA 181 -0.61791 152 GLU 179 ALA 181 -1.08242 153 GLU 179 LEU 182 -0.41288 154 SER 180 LEU 182 -1.00418 155 SER 180 THR 183 -0.41118 156 ALA 181 THR 183 -1.06331 157 ALA 181 ALA 184 -0.46433 158 LEU 182 ALA 184 -1.13780 159 LEU 182 LEU 185 -0.49761 160 THR 183 LEU 185 -1.15168 161 THR 183 GLU 186 -0.42772 162 ALA 184 GLU 186 -1.07139 163 ALA 184 THR 187 -0.56099 164 LEU 185 THR 187 -1.35242 165 LEU 185 ALA 188 -0.54000 166 GLU 186 ALA 188 -1.05451 167 GLU 186 LEU 189 -0.34791 168 THR 187 LEU 189 -1.06560 169 ALA 188 LYS 190 -0.68848 170 ASP 193 ALA 195 -1.08452 171 ASP 193 ALA 196 -0.43076 172 LYS 194 ALA 196 -1.17975 173 LYS 194 ILE 197 -0.58293 174 ALA 195 ILE 197 -1.35932 175 ALA 195 GLU 198 -0.75295 176 ALA 196 GLU 198 -1.29400 177 ALA 196 ALA 199 -0.37832 178 ILE 197 ALA 199 -0.77602 179 ILE 197 LYS 200 -0.39961 180 GLU 198 LYS 200 -1.13479 181 GLU 198 MET 201 -0.39900 182 ALA 199 MET 201 -0.91633 183 ALA 199 GLN 202 -0.45350 184 LYS 200 GLN 202 -1.81260 185 LYS 200 GLU 203 -0.57167 186 MET 201 GLU 203 -1.11770 187 MET 201 LEU 204 -0.51650 188 GLN 202 LEU 204 -1.46768 189 GLN 202 ALA 205 -0.69476 190 GLU 203 ALA 205 -1.28912 191 GLU 203 GLN 206 -0.38030 192 LEU 204 GLN 206 -0.89093 193 LEU 204 VAL 207 -0.37839 194 ALA 205 VAL 207 -0.70556 195 SER 208 LYS 210 -0.91365 196 SER 208 LEU 211 -0.36926 197 GLN 209 LEU 211 -0.83311 198 GLN 209 MET 212 -0.35118 199 LYS 210 MET 212 -1.20110 200 LYS 210 GLU 213 -0.46020 201 LEU 211 GLU 213 -1.16167 202 LEU 211 ILE 214 -0.60138 203 MET 212 ILE 214 -1.17221 204 MET 212 ALA 215 -0.55242 205 GLU 213 ALA 215 -0.99295 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 47 52 72 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 48 53 73 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.351889285125245 1 roznica 0.352170105168661 1 roznica 0.352471995621605 1 roznica 0.352795257049622 1 roznica 0.353140116463677 1 roznica 0.353506725141099 1 roznica 0.353895157334442 1 roznica 0.354305409877481 1 roznica 0.354737402653534 1 roznica 0.355190979858147 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 ASN 45 PRO 77 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 ASN 105 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 ILE 114 ALA 116 188 ILE 114 SER 117 189 LYS 115 SER 117 190 ALA 116 SER 118 191 LEU 120 GLU 122 192 LEU 120 ASP 123 193 LEU 120 GLU 124 194 ASN 121 ASP 123 195 ASN 121 GLU 124 196 ASN 121 ILE 125 197 GLU 122 GLU 124 198 GLU 122 ILE 125 199 ASP 123 ILE 125 200 ASP 123 GLN 126 201 GLU 124 GLN 126 202 GLU 124 LYS 127 203 ILE 125 LYS 127 204 ILE 125 MET 128 205 GLN 126 MET 128 206 GLN 126 VAL 129 207 GLN 126 ARG 130 208 LYS 127 VAL 129 209 LYS 127 ARG 130 210 LYS 127 ASP 131 211 MET 128 ARG 130 212 MET 128 ASP 131 213 VAL 129 ASP 131 214 VAL 129 ALA 132 215 ARG 130 ALA 132 216 ARG 130 GLU 133 217 ASP 131 GLU 133 218 ASP 131 ALA 134 219 ASP 131 ASN 135 220 ALA 132 ALA 134 221 ALA 132 ASN 135 222 GLU 133 ASN 135 223 ALA 134 ALA 136 224 ASN 135 GLU 137 225 ASN 135 ALA 138 226 ASN 135 ASP 139 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 GLU 137 ASP 139 230 GLU 137 ARG 140 231 GLU 137 LYS 141 232 ALA 138 ARG 140 233 ALA 138 LYS 141 234 ALA 138 PHE 142 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ASP 139 GLU 143 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 LYS 141 GLU 143 241 LYS 141 GLU 144 242 PHE 142 GLU 144 243 PHE 142 LEU 145 244 GLU 143 LEU 145 245 GLU 143 VAL 146 246 GLU 144 VAL 146 247 GLU 144 GLN 147 248 LEU 145 GLN 147 249 LEU 145 THR 148 250 LEU 145 ARG 149 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 LEU 182 ALA 184 328 LEU 182 LEU 185 329 THR 183 LEU 185 330 THR 183 GLU 186 331 ALA 184 GLU 186 332 ALA 184 THR 187 333 ALA 184 ALA 188 334 LEU 185 THR 187 335 LEU 185 ALA 188 336 GLU 186 ALA 188 337 GLU 186 LEU 189 338 THR 187 LEU 189 339 THR 187 LYS 190 340 ALA 188 LYS 190 341 LEU 189 GLY 191 342 GLY 191 ASP 193 343 GLU 192 LYS 194 344 ASP 193 ALA 195 345 ASP 193 ALA 196 346 LYS 194 ALA 196 347 LYS 194 ILE 197 348 LYS 194 GLU 198 349 ALA 195 ILE 197 350 ALA 195 GLU 198 351 ALA 195 ALA 199 352 ALA 196 GLU 198 353 ALA 196 ALA 199 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 GLU 198 LYS 200 357 GLU 198 MET 201 358 ALA 199 MET 201 359 ALA 199 GLN 202 360 LYS 200 GLN 202 361 LYS 200 GLU 203 362 MET 201 GLU 203 363 MET 201 LEU 204 364 MET 201 ALA 205 365 GLN 202 LEU 204 366 GLN 202 ALA 205 367 GLU 203 ALA 205 368 GLU 203 GLN 206 369 LEU 204 GLN 206 370 LEU 204 VAL 207 371 ALA 205 VAL 207 372 ALA 205 SER 208 373 GLN 206 SER 208 374 VAL 207 GLN 209 375 SER 208 LYS 210 376 SER 208 LEU 211 377 GLN 209 LEU 211 378 GLN 209 MET 212 379 LYS 210 MET 212 380 LYS 210 GLU 213 381 LYS 210 ILE 214 382 LEU 211 GLU 213 383 LEU 211 ILE 214 384 LEU 211 ALA 215 385 MET 212 ILE 214 386 MET 212 ALA 215 387 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -209.708746268493 VDW energy between peptide-group centers: -395.227282345845 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.60694 2 VAL 7 ASN 28 -0.64967 3 VAL 7 THR 29 -0.62010 4 THR 8 LYS 27 -0.31053 5 PRO 9 LYS 27 -0.39897 6 LEU 10 ALA 26 -0.44190 7 LEU 10 GLN 55 -0.50201 8 LEU 10 GLY 56 -0.30714 9 SER 11 ILE 25 -0.73656 10 SER 11 GLN 55 -0.92932 11 LEU 12 THR 23 -0.48007 12 LEU 12 LEU 24 -0.37715 13 LEU 12 LEU 54 -0.66003 14 GLY 13 THR 22 -0.35956 15 GLY 13 VAL 53 -0.54725 16 ILE 14 MET 21 -0.38964 17 GLU 15 GLY 19 -0.48653 18 GLU 15 VAL 20 -0.87163 19 THR 16 GLY 18 -1.33634 20 THR 16 LEU 221 -0.31464 21 GLY 19 ARG 60 -0.66844 22 VAL 20 LYS 59 -0.42659 23 VAL 20 ARG 60 -0.62237 24 ALA 26 ASN 28 -0.51368 25 PRO 32 ILE 91 -0.36708 26 THR 33 ASP 90 -0.47796 27 LYS 34 THR 88 -0.33786 28 LYS 34 PHE 89 -0.47148 29 HIS 35 THR 88 -0.47354 30 SER 36 VAL 87 -0.42470 31 PHE 39 ARG 219 -0.89701 32 THR 41 ARG 80 -0.31905 33 GLU 43 ASN 45 -0.69366 34 GLU 43 PRO 79 -0.52680 35 SER 47 ASP 73 -0.32532 36 SER 47 GLY 74 -0.34436 37 ALA 48 LEU 72 -0.40963 38 VAL 49 THR 223 -0.77919 39 SER 50 PHE 70 -0.71323 40 ILE 51 GLN 69 -0.88611 41 HIS 52 GLY 68 -0.64274 42 VAL 53 SER 66 -0.94665 43 LEU 54 ASN 64 -0.35380 44 LEU 54 LYS 65 -0.59044 45 GLN 55 ASN 64 -0.30611 46 ARG 60 ALA 62 -0.96228 47 ALA 61 ASP 63 -0.86879 48 ILE 85 ALA 101 -0.54585 49 ILE 85 LYS 102 -0.31256 50 PHE 89 HIS 98 -0.42831 51 ASP 90 LEU 97 -0.69137 52 ILE 91 GLY 95 -0.47786 53 ILE 91 ILE 96 -0.42901 54 ASP 92 ASP 94 -0.94890 55 ILE 96 ILE 114 -0.36358 56 LEU 97 THR 113 -0.50772 57 HIS 98 ILE 112 -0.55495 58 VAL 99 LYS 111 -0.48585 59 SER 100 GLU 109 -0.40997 60 SER 100 GLN 110 -0.50164 61 ALA 101 LYS 108 -0.36192 62 LYS 102 GLY 107 -0.59617 63 ASP 103 ASN 105 -0.67728 64 LYS 115 SER 117 -0.86049 65 LEU 120 GLU 124 -0.38460 66 ASN 121 ASP 123 -0.99283 67 ASN 121 GLU 124 -0.48535 68 GLU 122 GLU 124 -1.17351 69 GLU 122 ILE 125 -0.48582 70 ASP 123 ILE 125 -1.17600 71 ASP 123 GLN 126 -0.50990 72 GLU 124 GLN 126 -1.70100 73 GLU 124 LYS 127 -0.67262 74 ILE 125 LYS 127 -1.36661 75 ILE 125 MET 128 -0.39697 76 GLN 126 MET 128 -1.07386 77 GLN 126 VAL 129 -0.59199 78 LYS 127 VAL 129 -1.54774 79 LYS 127 ARG 130 -0.53138 80 MET 128 ARG 130 -0.82324 81 MET 128 ASP 131 -0.43077 82 VAL 129 ASP 131 -1.00913 83 ARG 130 ALA 132 -0.60648 84 ARG 130 GLU 133 -0.32772 85 ASP 131 GLU 133 -1.52764 86 ASP 131 ALA 134 -0.46366 87 ALA 132 ALA 134 -0.92902 88 ALA 132 ASN 135 -0.49722 89 GLU 133 ASN 135 -1.09780 90 ASN 135 GLU 137 -1.34427 91 ASN 135 ALA 138 -0.52744 92 ALA 136 ALA 138 -1.10541 93 ALA 136 ASP 139 -0.53181 94 GLU 137 ASP 139 -1.56838 95 GLU 137 ARG 140 -0.58834 96 ALA 138 ARG 140 -1.35598 97 ALA 138 LYS 141 -0.59676 98 ASP 139 LYS 141 -1.15448 99 ASP 139 PHE 142 -0.43254 100 ARG 140 PHE 142 -0.77907 101 ARG 140 GLU 143 -0.48351 102 LYS 141 GLU 143 -1.53337 103 LYS 141 GLU 144 -0.39802 104 PHE 142 GLU 144 -0.78839 105 PHE 142 LEU 145 -0.37235 106 GLU 143 LEU 145 -1.27185 107 GLU 143 VAL 146 -0.38784 108 GLU 144 VAL 146 -0.80191 109 GLU 144 GLN 147 -0.36832 110 LEU 145 GLN 147 -1.09699 111 LEU 145 THR 148 -0.42039 112 VAL 146 THR 148 -0.75145 113 VAL 146 ARG 149 -0.47374 114 GLN 147 ARG 149 -1.26955 115 GLN 147 ASN 150 -0.47085 116 THR 148 ASN 150 -0.89479 117 THR 148 GLN 151 -0.33288 118 ARG 149 GLN 151 -1.28405 119 ARG 149 GLY 152 -0.47508 120 ASN 150 GLY 152 -1.12739 121 ASN 150 ASP 153 -0.37178 122 GLN 151 ASP 153 -1.18390 123 GLN 151 HIS 154 -0.56981 124 GLY 152 HIS 154 -1.81896 125 GLY 152 LEU 155 -0.74861 126 ASP 153 LEU 155 -1.22840 127 ASP 153 LEU 156 -0.53102 128 HIS 154 LEU 156 -1.06834 129 HIS 154 HIS 157 -0.53954 130 LEU 155 HIS 157 -0.97234 131 LEU 155 SER 158 -0.51161 132 LEU 156 SER 158 -0.97297 133 LEU 156 THR 159 -0.50562 134 HIS 157 THR 159 -1.00108 135 SER 158 ARG 160 -0.59710 136 SER 158 LYS 161 -0.39536 137 THR 159 LYS 161 -1.27993 138 ARG 160 GLN 162 -0.51811 139 LYS 161 VAL 163 -1.17242 140 LYS 161 GLU 164 -0.39479 141 GLN 162 GLU 164 -0.97931 142 GLN 162 GLU 165 -0.36553 143 VAL 163 GLU 165 -1.25957 144 VAL 163 ALA 166 -0.47441 145 GLU 164 ALA 166 -1.13823 146 ALA 166 ASP 168 -1.02161 147 ALA 166 LYS 169 -0.46146 148 GLY 167 LYS 169 -0.69398 149 PRO 171 ASP 173 -1.17176 150 PRO 171 ASP 174 -0.61726 151 ALA 172 ASP 174 -1.37120 152 ALA 172 LYS 175 -0.47177 153 ASP 173 LYS 175 -0.88113 154 ASP 174 THR 176 -0.79381 155 LYS 175 ALA 177 -0.80900 156 LYS 175 ILE 178 -0.40124 157 THR 176 ILE 178 -1.01575 158 THR 176 GLU 179 -0.39197 159 ALA 177 GLU 179 -0.99564 160 ALA 177 SER 180 -0.53554 161 ILE 178 SER 180 -1.35497 162 ILE 178 ALA 181 -0.61867 163 GLU 179 ALA 181 -1.07690 164 GLU 179 LEU 182 -0.40912 165 SER 180 LEU 182 -1.00042 166 SER 180 THR 183 -0.40930 167 ALA 181 THR 183 -1.06561 168 ALA 181 ALA 184 -0.46699 169 LEU 182 ALA 184 -1.14082 170 LEU 182 LEU 185 -0.49994 171 THR 183 LEU 185 -1.16059 172 THR 183 GLU 186 -0.43042 173 ALA 184 GLU 186 -1.06753 174 ALA 184 THR 187 -0.55757 175 LEU 185 THR 187 -1.34161 176 LEU 185 ALA 188 -0.54021 177 GLU 186 ALA 188 -1.05795 178 GLU 186 LEU 189 -0.34969 179 THR 187 LEU 189 -1.06843 180 ALA 188 LYS 190 -0.69437 181 ASP 193 ALA 195 -1.08740 182 ASP 193 ALA 196 -0.43008 183 LYS 194 ALA 196 -1.17057 184 LYS 194 ILE 197 -0.58254 185 ALA 195 ILE 197 -1.35807 186 ALA 195 GLU 198 -0.75293 187 ALA 196 GLU 198 -1.30000 188 ALA 196 ALA 199 -0.37779 189 ILE 197 ALA 199 -0.76979 190 ILE 197 LYS 200 -0.39914 191 GLU 198 LYS 200 -1.13564 192 GLU 198 MET 201 -0.39597 193 ALA 199 MET 201 -0.90222 194 ALA 199 GLN 202 -0.45322 195 LYS 200 GLN 202 -1.81758 196 LYS 200 GLU 203 -0.57168 197 MET 201 GLU 203 -1.11333 198 MET 201 LEU 204 -0.51561 199 GLN 202 LEU 204 -1.45693 200 GLN 202 ALA 205 -0.69608 201 GLU 203 ALA 205 -1.30466 202 GLU 203 GLN 206 -0.38067 203 LEU 204 GLN 206 -0.88684 204 LEU 204 VAL 207 -0.37734 205 ALA 205 VAL 207 -0.69924 206 SER 208 LYS 210 -0.91675 207 SER 208 LEU 211 -0.36806 208 GLN 209 LEU 211 -0.83098 209 GLN 209 MET 212 -0.35091 210 LYS 210 MET 212 -1.21231 211 LYS 210 GLU 213 -0.46147 212 LEU 211 GLU 213 -1.16896 213 LEU 211 ILE 214 -0.60917 214 MET 212 ILE 214 -1.18850 215 MET 212 ALA 215 -0.55594 216 GLU 213 ALA 215 -0.98890 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.60694 2 VAL 7 ASN 28 -0.64967 3 PRO 9 LYS 27 -0.39897 4 LEU 10 ALA 26 -0.44190 5 LEU 10 GLY 56 -0.30714 6 SER 11 ILE 25 -0.73656 7 SER 11 GLN 55 -0.92932 8 LEU 12 THR 23 -0.48007 9 LEU 12 LEU 54 -0.66003 10 GLY 13 THR 22 -0.35956 11 GLY 13 VAL 53 -0.54725 12 ILE 14 MET 21 -0.38964 13 GLU 15 VAL 20 -0.87163 14 THR 16 GLY 18 -1.33634 15 THR 16 LEU 221 -0.31464 16 GLY 19 ARG 60 -0.66844 17 VAL 20 LYS 59 -0.42659 18 ALA 26 ASN 28 -0.51368 19 PRO 32 ILE 91 -0.36708 20 THR 33 ASP 90 -0.47796 21 LYS 34 PHE 89 -0.47148 22 HIS 35 THR 88 -0.47354 23 SER 36 VAL 87 -0.42470 24 PHE 39 ARG 219 -0.89701 25 THR 41 ARG 80 -0.31905 26 GLU 43 ASN 45 -0.69366 27 GLU 43 PRO 79 -0.52680 28 SER 47 GLY 74 -0.34436 29 ALA 48 LEU 72 -0.40963 30 VAL 49 THR 223 -0.77919 31 SER 50 PHE 70 -0.71323 32 ILE 51 GLN 69 -0.88611 33 HIS 52 GLY 68 -0.64274 34 VAL 53 SER 66 -0.94665 35 LEU 54 LYS 65 -0.59044 36 GLN 55 ASN 64 -0.30611 37 ARG 60 ALA 62 -0.96228 38 ALA 61 ASP 63 -0.86879 39 ILE 85 ALA 101 -0.54585 40 PHE 89 HIS 98 -0.42831 41 ASP 90 LEU 97 -0.69137 42 ILE 91 GLY 95 -0.47786 43 ASP 92 ASP 94 -0.94890 44 ILE 96 ILE 114 -0.36358 45 LEU 97 THR 113 -0.50772 46 HIS 98 ILE 112 -0.55495 47 VAL 99 LYS 111 -0.48585 48 SER 100 GLN 110 -0.50164 49 ALA 101 LYS 108 -0.36192 50 LYS 102 GLY 107 -0.59617 51 ASP 103 ASN 105 -0.67728 52 LYS 115 SER 117 -0.86049 53 LEU 120 GLU 124 -0.38460 54 ASN 121 ASP 123 -0.99283 55 ASN 121 GLU 124 -0.48535 56 GLU 122 GLU 124 -1.17351 57 GLU 122 ILE 125 -0.48582 58 ASP 123 ILE 125 -1.17600 59 ASP 123 GLN 126 -0.50990 60 GLU 124 GLN 126 -1.70100 61 GLU 124 LYS 127 -0.67262 62 ILE 125 LYS 127 -1.36661 63 ILE 125 MET 128 -0.39697 64 GLN 126 MET 128 -1.07386 65 GLN 126 VAL 129 -0.59199 66 LYS 127 VAL 129 -1.54774 67 LYS 127 ARG 130 -0.53138 68 MET 128 ARG 130 -0.82324 69 MET 128 ASP 131 -0.43077 70 VAL 129 ASP 131 -1.00913 71 ARG 130 ALA 132 -0.60648 72 ARG 130 GLU 133 -0.32772 73 ASP 131 GLU 133 -1.52764 74 ASP 131 ALA 134 -0.46366 75 ALA 132 ALA 134 -0.92902 76 ALA 132 ASN 135 -0.49722 77 GLU 133 ASN 135 -1.09780 78 ASN 135 GLU 137 -1.34427 79 ASN 135 ALA 138 -0.52744 80 ALA 136 ALA 138 -1.10541 81 ALA 136 ASP 139 -0.53181 82 GLU 137 ASP 139 -1.56838 83 GLU 137 ARG 140 -0.58834 84 ALA 138 ARG 140 -1.35598 85 ALA 138 LYS 141 -0.59676 86 ASP 139 LYS 141 -1.15448 87 ASP 139 PHE 142 -0.43254 88 ARG 140 PHE 142 -0.77907 89 ARG 140 GLU 143 -0.48351 90 LYS 141 GLU 143 -1.53337 91 LYS 141 GLU 144 -0.39802 92 PHE 142 GLU 144 -0.78839 93 PHE 142 LEU 145 -0.37235 94 GLU 143 LEU 145 -1.27185 95 GLU 143 VAL 146 -0.38784 96 GLU 144 VAL 146 -0.80191 97 GLU 144 GLN 147 -0.36832 98 LEU 145 GLN 147 -1.09699 99 LEU 145 THR 148 -0.42039 100 VAL 146 THR 148 -0.75145 101 VAL 146 ARG 149 -0.47374 102 GLN 147 ARG 149 -1.26955 103 GLN 147 ASN 150 -0.47085 104 THR 148 ASN 150 -0.89479 105 THR 148 GLN 151 -0.33288 106 ARG 149 GLN 151 -1.28405 107 ARG 149 GLY 152 -0.47508 108 ASN 150 GLY 152 -1.12739 109 ASN 150 ASP 153 -0.37178 110 GLN 151 ASP 153 -1.18390 111 GLN 151 HIS 154 -0.56981 112 GLY 152 HIS 154 -1.81896 113 GLY 152 LEU 155 -0.74861 114 ASP 153 LEU 155 -1.22840 115 ASP 153 LEU 156 -0.53102 116 HIS 154 LEU 156 -1.06834 117 HIS 154 HIS 157 -0.53954 118 LEU 155 HIS 157 -0.97234 119 LEU 155 SER 158 -0.51161 120 LEU 156 SER 158 -0.97297 121 LEU 156 THR 159 -0.50562 122 HIS 157 THR 159 -1.00108 123 SER 158 ARG 160 -0.59710 124 SER 158 LYS 161 -0.39536 125 THR 159 LYS 161 -1.27993 126 ARG 160 GLN 162 -0.51811 127 LYS 161 VAL 163 -1.17242 128 LYS 161 GLU 164 -0.39479 129 GLN 162 GLU 164 -0.97931 130 GLN 162 GLU 165 -0.36553 131 VAL 163 GLU 165 -1.25957 132 VAL 163 ALA 166 -0.47441 133 GLU 164 ALA 166 -1.13823 134 ALA 166 ASP 168 -1.02161 135 ALA 166 LYS 169 -0.46146 136 GLY 167 LYS 169 -0.69398 137 PRO 171 ASP 173 -1.17176 138 PRO 171 ASP 174 -0.61726 139 ALA 172 ASP 174 -1.37120 140 ALA 172 LYS 175 -0.47177 141 ASP 173 LYS 175 -0.88113 142 ASP 174 THR 176 -0.79381 143 LYS 175 ALA 177 -0.80900 144 LYS 175 ILE 178 -0.40124 145 THR 176 ILE 178 -1.01575 146 THR 176 GLU 179 -0.39197 147 ALA 177 GLU 179 -0.99564 148 ALA 177 SER 180 -0.53554 149 ILE 178 SER 180 -1.35497 150 ILE 178 ALA 181 -0.61867 151 GLU 179 ALA 181 -1.07690 152 GLU 179 LEU 182 -0.40912 153 SER 180 LEU 182 -1.00042 154 SER 180 THR 183 -0.40930 155 ALA 181 THR 183 -1.06561 156 ALA 181 ALA 184 -0.46699 157 LEU 182 ALA 184 -1.14082 158 LEU 182 LEU 185 -0.49994 159 THR 183 LEU 185 -1.16059 160 THR 183 GLU 186 -0.43042 161 ALA 184 GLU 186 -1.06753 162 ALA 184 THR 187 -0.55757 163 LEU 185 THR 187 -1.34161 164 LEU 185 ALA 188 -0.54021 165 GLU 186 ALA 188 -1.05795 166 GLU 186 LEU 189 -0.34969 167 THR 187 LEU 189 -1.06843 168 ALA 188 LYS 190 -0.69437 169 ASP 193 ALA 195 -1.08740 170 ASP 193 ALA 196 -0.43008 171 LYS 194 ALA 196 -1.17057 172 LYS 194 ILE 197 -0.58254 173 ALA 195 ILE 197 -1.35807 174 ALA 195 GLU 198 -0.75293 175 ALA 196 GLU 198 -1.30000 176 ALA 196 ALA 199 -0.37779 177 ILE 197 ALA 199 -0.76979 178 ILE 197 LYS 200 -0.39914 179 GLU 198 LYS 200 -1.13564 180 GLU 198 MET 201 -0.39597 181 ALA 199 MET 201 -0.90222 182 ALA 199 GLN 202 -0.45322 183 LYS 200 GLN 202 -1.81758 184 LYS 200 GLU 203 -0.57168 185 MET 201 GLU 203 -1.11333 186 MET 201 LEU 204 -0.51561 187 GLN 202 LEU 204 -1.45693 188 GLN 202 ALA 205 -0.69608 189 GLU 203 ALA 205 -1.30466 190 GLU 203 GLN 206 -0.38067 191 LEU 204 GLN 206 -0.88684 192 LEU 204 VAL 207 -0.37734 193 ALA 205 VAL 207 -0.69924 194 SER 208 LYS 210 -0.91675 195 SER 208 LEU 211 -0.36806 196 GLN 209 LEU 211 -0.83098 197 GLN 209 MET 212 -0.35091 198 LYS 210 MET 212 -1.21231 199 LYS 210 GLU 213 -0.46147 200 LEU 211 GLU 213 -1.16896 201 LEU 211 ILE 214 -0.60917 202 MET 212 ILE 214 -1.18850 203 MET 212 ALA 215 -0.55594 204 GLU 213 ALA 215 -0.98890 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.355666052846762 1 roznica 0.356162179472943 1 roznica 0.356678991413167 1 roznica 0.357216056640439 1 roznica 0.357772883740128 1 roznica 0.358348926609148 1 roznica 0.358943589404221 1 roznica 0.359556231704765 1 roznica 0.360186173747579 1 roznica 0.360832701698252 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 ASN 45 PRO 77 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 ASN 105 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 ILE 114 ALA 116 188 ILE 114 SER 117 189 LYS 115 SER 117 190 ALA 116 SER 118 191 LEU 120 GLU 122 192 LEU 120 ASP 123 193 LEU 120 GLU 124 194 ASN 121 ASP 123 195 ASN 121 GLU 124 196 ASN 121 ILE 125 197 GLU 122 GLU 124 198 GLU 122 ILE 125 199 ASP 123 ILE 125 200 ASP 123 GLN 126 201 GLU 124 GLN 126 202 GLU 124 LYS 127 203 ILE 125 LYS 127 204 ILE 125 MET 128 205 GLN 126 MET 128 206 GLN 126 VAL 129 207 GLN 126 ARG 130 208 LYS 127 VAL 129 209 LYS 127 ARG 130 210 LYS 127 ASP 131 211 MET 128 ARG 130 212 MET 128 ASP 131 213 VAL 129 ASP 131 214 VAL 129 ALA 132 215 ARG 130 ALA 132 216 ARG 130 GLU 133 217 ASP 131 GLU 133 218 ASP 131 ALA 134 219 ASP 131 ASN 135 220 ALA 132 ALA 134 221 ALA 132 ASN 135 222 GLU 133 ASN 135 223 ALA 134 ALA 136 224 ASN 135 GLU 137 225 ASN 135 ALA 138 226 ASN 135 ASP 139 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 GLU 137 ASP 139 230 GLU 137 ARG 140 231 GLU 137 LYS 141 232 ALA 138 ARG 140 233 ALA 138 LYS 141 234 ALA 138 PHE 142 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ASP 139 GLU 143 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 LYS 141 GLU 143 241 LYS 141 GLU 144 242 PHE 142 GLU 144 243 PHE 142 LEU 145 244 GLU 143 LEU 145 245 GLU 143 VAL 146 246 GLU 144 VAL 146 247 GLU 144 GLN 147 248 LEU 145 GLN 147 249 LEU 145 THR 148 250 LEU 145 ARG 149 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 LEU 182 ALA 184 328 LEU 182 LEU 185 329 THR 183 LEU 185 330 THR 183 GLU 186 331 ALA 184 GLU 186 332 ALA 184 THR 187 333 ALA 184 ALA 188 334 LEU 185 THR 187 335 LEU 185 ALA 188 336 GLU 186 ALA 188 337 GLU 186 LEU 189 338 THR 187 LEU 189 339 THR 187 LYS 190 340 ALA 188 LYS 190 341 LEU 189 GLY 191 342 GLY 191 ASP 193 343 GLU 192 LYS 194 344 ASP 193 ALA 195 345 ASP 193 ALA 196 346 LYS 194 ALA 196 347 LYS 194 ILE 197 348 LYS 194 GLU 198 349 ALA 195 ILE 197 350 ALA 195 GLU 198 351 ALA 195 ALA 199 352 ALA 196 GLU 198 353 ALA 196 ALA 199 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 GLU 198 LYS 200 357 GLU 198 MET 201 358 ALA 199 MET 201 359 ALA 199 GLN 202 360 LYS 200 GLN 202 361 LYS 200 GLU 203 362 MET 201 GLU 203 363 MET 201 LEU 204 364 MET 201 ALA 205 365 GLN 202 LEU 204 366 GLN 202 ALA 205 367 GLU 203 ALA 205 368 GLU 203 GLN 206 369 LEU 204 GLN 206 370 LEU 204 VAL 207 371 ALA 205 VAL 207 372 ALA 205 SER 208 373 GLN 206 SER 208 374 VAL 207 GLN 209 375 SER 208 LYS 210 376 SER 208 LEU 211 377 GLN 209 LEU 211 378 GLN 209 MET 212 379 LYS 210 MET 212 380 LYS 210 GLU 213 381 LYS 210 ILE 214 382 LEU 211 GLU 213 383 LEU 211 ILE 214 384 LEU 211 ALA 215 385 MET 212 ILE 214 386 MET 212 ALA 215 387 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -210.134602477974 VDW energy between peptide-group centers: -394.201599879546 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.60927 2 VAL 7 ASN 28 -0.63938 3 VAL 7 THR 29 -0.61658 4 THR 8 LYS 27 -0.30836 5 PRO 9 LYS 27 -0.39514 6 LEU 10 ALA 26 -0.44571 7 LEU 10 GLN 55 -0.49943 8 LEU 10 GLY 56 -0.30528 9 SER 11 ILE 25 -0.74139 10 SER 11 GLN 55 -0.92501 11 LEU 12 THR 23 -0.48098 12 LEU 12 LEU 24 -0.37672 13 LEU 12 LEU 54 -0.66128 14 GLY 13 THR 22 -0.36410 15 GLY 13 VAL 53 -0.54349 16 ILE 14 MET 21 -0.39374 17 GLU 15 GLY 19 -0.48511 18 GLU 15 VAL 20 -0.85174 19 THR 16 GLY 18 -1.34706 20 THR 16 LEU 221 -0.31444 21 GLY 19 ARG 60 -0.67544 22 VAL 20 LYS 59 -0.43250 23 VAL 20 ARG 60 -0.62629 24 ALA 26 ASN 28 -0.52087 25 PRO 32 ILE 91 -0.36377 26 THR 33 ASP 90 -0.47608 27 LYS 34 THR 88 -0.33506 28 LYS 34 PHE 89 -0.46633 29 HIS 35 THR 88 -0.46866 30 SER 36 VAL 87 -0.42538 31 PHE 39 ARG 219 -0.89704 32 THR 41 ARG 80 -0.31929 33 GLU 43 ASN 45 -0.67180 34 GLU 43 PRO 79 -0.57723 35 SER 47 ASP 73 -0.32238 36 SER 47 GLY 74 -0.35195 37 ALA 48 LEU 72 -0.41155 38 VAL 49 THR 223 -0.78349 39 SER 50 PHE 70 -0.70322 40 ILE 51 GLN 69 -0.87667 41 HIS 52 GLY 68 -0.64570 42 VAL 53 SER 66 -0.94550 43 LEU 54 ASN 64 -0.35032 44 LEU 54 LYS 65 -0.58998 45 GLN 55 ASN 64 -0.30809 46 ARG 60 ALA 62 -0.95855 47 ALA 61 ASP 63 -0.86512 48 ILE 85 ALA 101 -0.53631 49 ILE 85 LYS 102 -0.31862 50 PHE 89 HIS 98 -0.43316 51 ASP 90 LEU 97 -0.69309 52 ILE 91 GLY 95 -0.47831 53 ILE 91 ILE 96 -0.42937 54 ASP 92 ASP 94 -0.94783 55 ILE 96 ILE 114 -0.36305 56 LEU 97 THR 113 -0.50529 57 HIS 98 ILE 112 -0.55690 58 VAL 99 LYS 111 -0.48587 59 SER 100 GLU 109 -0.41154 60 SER 100 GLN 110 -0.50518 61 ALA 101 LYS 108 -0.35759 62 LYS 102 GLY 107 -0.58852 63 ASP 103 ASN 105 -0.67735 64 LYS 115 SER 117 -0.85982 65 LEU 120 GLU 124 -0.39490 66 ASN 121 ASP 123 -1.02100 67 ASN 121 GLU 124 -0.52084 68 GLU 122 GLU 124 -1.27546 69 GLU 122 ILE 125 -0.49701 70 ASP 123 ILE 125 -1.12610 71 ASP 123 GLN 126 -0.49348 72 GLU 124 GLN 126 -1.65449 73 GLU 124 LYS 127 -0.66774 74 ILE 125 LYS 127 -1.42777 75 ILE 125 MET 128 -0.40406 76 GLN 126 MET 128 -1.12967 77 GLN 126 VAL 129 -0.61125 78 LYS 127 VAL 129 -1.57224 79 LYS 127 ARG 130 -0.52465 80 MET 128 ARG 130 -0.80566 81 MET 128 ASP 131 -0.42512 82 VAL 129 ASP 131 -1.03117 83 ARG 130 ALA 132 -0.58221 84 ARG 130 GLU 133 -0.31406 85 ASP 131 GLU 133 -1.51555 86 ASP 131 ALA 134 -0.45899 87 ALA 132 ALA 134 -0.92272 88 ALA 132 ASN 135 -0.52096 89 GLU 133 ASN 135 -1.19701 90 ASN 135 GLU 137 -1.31482 91 ASN 135 ALA 138 -0.51851 92 ALA 136 ALA 138 -1.11288 93 ALA 136 ASP 139 -0.54019 94 GLU 137 ASP 139 -1.64852 95 GLU 137 ARG 140 -0.60937 96 ALA 138 ARG 140 -1.33606 97 ALA 138 LYS 141 -0.59925 98 ASP 139 LYS 141 -1.15557 99 ASP 139 PHE 142 -0.41315 100 ARG 140 PHE 142 -0.74362 101 ARG 140 GLU 143 -0.47487 102 LYS 141 GLU 143 -1.53471 103 LYS 141 GLU 144 -0.39937 104 PHE 142 GLU 144 -0.80437 105 PHE 142 LEU 145 -0.38014 106 GLU 143 LEU 145 -1.33073 107 GLU 143 VAL 146 -0.39582 108 GLU 144 VAL 146 -0.78622 109 GLU 144 GLN 147 -0.36982 110 LEU 145 GLN 147 -1.11667 111 LEU 145 THR 148 -0.41197 112 VAL 146 THR 148 -0.73071 113 VAL 146 ARG 149 -0.46399 114 GLN 147 ARG 149 -1.26678 115 GLN 147 ASN 150 -0.46784 116 THR 148 ASN 150 -0.89573 117 THR 148 GLN 151 -0.33230 118 ARG 149 GLN 151 -1.33651 119 ARG 149 GLY 152 -0.48784 120 ASN 150 GLY 152 -1.13198 121 ASN 150 ASP 153 -0.36942 122 GLN 151 ASP 153 -1.16681 123 GLN 151 HIS 154 -0.56790 124 GLY 152 HIS 154 -1.81259 125 GLY 152 LEU 155 -0.75166 126 ASP 153 LEU 155 -1.24060 127 ASP 153 LEU 156 -0.53220 128 HIS 154 LEU 156 -1.05934 129 HIS 154 HIS 157 -0.53576 130 LEU 155 HIS 157 -0.96603 131 LEU 155 SER 158 -0.51015 132 LEU 156 SER 158 -0.98090 133 LEU 156 THR 159 -0.51952 134 HIS 157 THR 159 -1.01379 135 SER 158 ARG 160 -0.56259 136 SER 158 LYS 161 -0.37923 137 THR 159 LYS 161 -1.27486 138 THR 159 GLN 162 -0.30069 139 ARG 160 GLN 162 -0.52390 140 LYS 161 VAL 163 -1.20939 141 LYS 161 GLU 164 -0.39761 142 GLN 162 GLU 164 -0.95573 143 GLN 162 GLU 165 -0.35527 144 VAL 163 GLU 165 -1.24017 145 VAL 163 ALA 166 -0.47577 146 GLU 164 ALA 166 -1.20333 147 ALA 166 ASP 168 -1.02350 148 ALA 166 LYS 169 -0.46233 149 GLY 167 LYS 169 -0.69729 150 PRO 171 ASP 173 -1.18900 151 PRO 171 ASP 174 -0.61919 152 ALA 172 ASP 174 -1.35425 153 ALA 172 LYS 175 -0.46488 154 ASP 173 LYS 175 -0.87197 155 ASP 174 THR 176 -0.80103 156 LYS 175 ALA 177 -0.80636 157 LYS 175 ILE 178 -0.40163 158 THR 176 ILE 178 -1.01040 159 THR 176 GLU 179 -0.39488 160 ALA 177 GLU 179 -0.99739 161 ALA 177 SER 180 -0.53677 162 ILE 178 SER 180 -1.35680 163 ILE 178 ALA 181 -0.61935 164 GLU 179 ALA 181 -1.06656 165 GLU 179 LEU 182 -0.40538 166 SER 180 LEU 182 -1.00051 167 SER 180 THR 183 -0.40771 168 ALA 181 THR 183 -1.06858 169 ALA 181 ALA 184 -0.46947 170 LEU 182 ALA 184 -1.14200 171 LEU 182 LEU 185 -0.50207 172 THR 183 LEU 185 -1.17139 173 THR 183 GLU 186 -0.43402 174 ALA 184 GLU 186 -1.06735 175 ALA 184 THR 187 -0.55446 176 LEU 185 THR 187 -1.32757 177 LEU 185 ALA 188 -0.53950 178 GLU 186 ALA 188 -1.06058 179 GLU 186 LEU 189 -0.35107 180 THR 187 LEU 189 -1.07286 181 ALA 188 LYS 190 -0.70103 182 ASP 193 ALA 195 -1.09015 183 ASP 193 ALA 196 -0.42835 184 LYS 194 ALA 196 -1.15529 185 LYS 194 ILE 197 -0.58176 186 ALA 195 ILE 197 -1.35827 187 ALA 195 GLU 198 -0.75629 188 ALA 196 GLU 198 -1.30816 189 ALA 196 ALA 199 -0.37818 190 ILE 197 ALA 199 -0.76304 191 ILE 197 LYS 200 -0.39693 192 GLU 198 LYS 200 -1.12482 193 GLU 198 MET 201 -0.39139 194 ALA 199 MET 201 -0.89292 195 ALA 199 GLN 202 -0.45272 196 LYS 200 GLN 202 -1.82144 197 LYS 200 GLU 203 -0.57402 198 MET 201 GLU 203 -1.11481 199 MET 201 LEU 204 -0.51504 200 GLN 202 LEU 204 -1.44748 201 GLN 202 ALA 205 -0.69733 202 GLU 203 ALA 205 -1.31835 203 GLU 203 GLN 206 -0.38109 204 LEU 204 GLN 206 -0.88679 205 LEU 204 VAL 207 -0.37639 206 ALA 205 VAL 207 -0.69267 207 SER 208 LYS 210 -0.92203 208 SER 208 LEU 211 -0.36747 209 GLN 209 LEU 211 -0.82851 210 GLN 209 MET 212 -0.35001 211 LYS 210 MET 212 -1.21958 212 LYS 210 GLU 213 -0.46319 213 LEU 211 GLU 213 -1.18049 214 LEU 211 ILE 214 -0.61930 215 MET 212 ILE 214 -1.20811 216 MET 212 ALA 215 -0.55941 217 GLU 213 ALA 215 -0.98131 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.60927 2 VAL 7 ASN 28 -0.63938 3 PRO 9 LYS 27 -0.39514 4 LEU 10 ALA 26 -0.44571 5 LEU 10 GLY 56 -0.30528 6 SER 11 ILE 25 -0.74139 7 SER 11 GLN 55 -0.92501 8 LEU 12 THR 23 -0.48098 9 LEU 12 LEU 54 -0.66128 10 GLY 13 THR 22 -0.36410 11 GLY 13 VAL 53 -0.54349 12 ILE 14 MET 21 -0.39374 13 GLU 15 VAL 20 -0.85174 14 THR 16 GLY 18 -1.34706 15 THR 16 LEU 221 -0.31444 16 GLY 19 ARG 60 -0.67544 17 VAL 20 LYS 59 -0.43250 18 ALA 26 ASN 28 -0.52087 19 PRO 32 ILE 91 -0.36377 20 THR 33 ASP 90 -0.47608 21 LYS 34 PHE 89 -0.46633 22 HIS 35 THR 88 -0.46866 23 SER 36 VAL 87 -0.42538 24 PHE 39 ARG 219 -0.89704 25 THR 41 ARG 80 -0.31929 26 GLU 43 ASN 45 -0.67180 27 GLU 43 PRO 79 -0.57723 28 SER 47 GLY 74 -0.35195 29 ALA 48 LEU 72 -0.41155 30 VAL 49 THR 223 -0.78349 31 SER 50 PHE 70 -0.70322 32 ILE 51 GLN 69 -0.87667 33 HIS 52 GLY 68 -0.64570 34 VAL 53 SER 66 -0.94550 35 LEU 54 LYS 65 -0.58998 36 GLN 55 ASN 64 -0.30809 37 ARG 60 ALA 62 -0.95855 38 ALA 61 ASP 63 -0.86512 39 ILE 85 ALA 101 -0.53631 40 PHE 89 HIS 98 -0.43316 41 ASP 90 LEU 97 -0.69309 42 ILE 91 GLY 95 -0.47831 43 ASP 92 ASP 94 -0.94783 44 ILE 96 ILE 114 -0.36305 45 LEU 97 THR 113 -0.50529 46 HIS 98 ILE 112 -0.55690 47 VAL 99 LYS 111 -0.48587 48 SER 100 GLN 110 -0.50518 49 ALA 101 LYS 108 -0.35759 50 LYS 102 GLY 107 -0.58852 51 ASP 103 ASN 105 -0.67735 52 LYS 115 SER 117 -0.85982 53 LEU 120 GLU 124 -0.39490 54 ASN 121 ASP 123 -1.02100 55 ASN 121 GLU 124 -0.52084 56 GLU 122 GLU 124 -1.27546 57 GLU 122 ILE 125 -0.49701 58 ASP 123 ILE 125 -1.12610 59 ASP 123 GLN 126 -0.49348 60 GLU 124 GLN 126 -1.65449 61 GLU 124 LYS 127 -0.66774 62 ILE 125 LYS 127 -1.42777 63 ILE 125 MET 128 -0.40406 64 GLN 126 MET 128 -1.12967 65 GLN 126 VAL 129 -0.61125 66 LYS 127 VAL 129 -1.57224 67 LYS 127 ARG 130 -0.52465 68 MET 128 ARG 130 -0.80566 69 MET 128 ASP 131 -0.42512 70 VAL 129 ASP 131 -1.03117 71 ARG 130 ALA 132 -0.58221 72 ARG 130 GLU 133 -0.31406 73 ASP 131 GLU 133 -1.51555 74 ASP 131 ALA 134 -0.45899 75 ALA 132 ALA 134 -0.92272 76 ALA 132 ASN 135 -0.52096 77 GLU 133 ASN 135 -1.19701 78 ASN 135 GLU 137 -1.31482 79 ASN 135 ALA 138 -0.51851 80 ALA 136 ALA 138 -1.11288 81 ALA 136 ASP 139 -0.54019 82 GLU 137 ASP 139 -1.64852 83 GLU 137 ARG 140 -0.60937 84 ALA 138 ARG 140 -1.33606 85 ALA 138 LYS 141 -0.59925 86 ASP 139 LYS 141 -1.15557 87 ASP 139 PHE 142 -0.41315 88 ARG 140 PHE 142 -0.74362 89 ARG 140 GLU 143 -0.47487 90 LYS 141 GLU 143 -1.53471 91 LYS 141 GLU 144 -0.39937 92 PHE 142 GLU 144 -0.80437 93 PHE 142 LEU 145 -0.38014 94 GLU 143 LEU 145 -1.33073 95 GLU 143 VAL 146 -0.39582 96 GLU 144 VAL 146 -0.78622 97 GLU 144 GLN 147 -0.36982 98 LEU 145 GLN 147 -1.11667 99 LEU 145 THR 148 -0.41197 100 VAL 146 THR 148 -0.73071 101 VAL 146 ARG 149 -0.46399 102 GLN 147 ARG 149 -1.26678 103 GLN 147 ASN 150 -0.46784 104 THR 148 ASN 150 -0.89573 105 THR 148 GLN 151 -0.33230 106 ARG 149 GLN 151 -1.33651 107 ARG 149 GLY 152 -0.48784 108 ASN 150 GLY 152 -1.13198 109 ASN 150 ASP 153 -0.36942 110 GLN 151 ASP 153 -1.16681 111 GLN 151 HIS 154 -0.56790 112 GLY 152 HIS 154 -1.81259 113 GLY 152 LEU 155 -0.75166 114 ASP 153 LEU 155 -1.24060 115 ASP 153 LEU 156 -0.53220 116 HIS 154 LEU 156 -1.05934 117 HIS 154 HIS 157 -0.53576 118 LEU 155 HIS 157 -0.96603 119 LEU 155 SER 158 -0.51015 120 LEU 156 SER 158 -0.98090 121 LEU 156 THR 159 -0.51952 122 HIS 157 THR 159 -1.01379 123 SER 158 ARG 160 -0.56259 124 SER 158 LYS 161 -0.37923 125 THR 159 LYS 161 -1.27486 126 THR 159 GLN 162 -0.30069 127 ARG 160 GLN 162 -0.52390 128 LYS 161 VAL 163 -1.20939 129 LYS 161 GLU 164 -0.39761 130 GLN 162 GLU 164 -0.95573 131 GLN 162 GLU 165 -0.35527 132 VAL 163 GLU 165 -1.24017 133 VAL 163 ALA 166 -0.47577 134 GLU 164 ALA 166 -1.20333 135 ALA 166 ASP 168 -1.02350 136 ALA 166 LYS 169 -0.46233 137 GLY 167 LYS 169 -0.69729 138 PRO 171 ASP 173 -1.18900 139 PRO 171 ASP 174 -0.61919 140 ALA 172 ASP 174 -1.35425 141 ALA 172 LYS 175 -0.46488 142 ASP 173 LYS 175 -0.87197 143 ASP 174 THR 176 -0.80103 144 LYS 175 ALA 177 -0.80636 145 LYS 175 ILE 178 -0.40163 146 THR 176 ILE 178 -1.01040 147 THR 176 GLU 179 -0.39488 148 ALA 177 GLU 179 -0.99739 149 ALA 177 SER 180 -0.53677 150 ILE 178 SER 180 -1.35680 151 ILE 178 ALA 181 -0.61935 152 GLU 179 ALA 181 -1.06656 153 GLU 179 LEU 182 -0.40538 154 SER 180 LEU 182 -1.00051 155 SER 180 THR 183 -0.40771 156 ALA 181 THR 183 -1.06858 157 ALA 181 ALA 184 -0.46947 158 LEU 182 ALA 184 -1.14200 159 LEU 182 LEU 185 -0.50207 160 THR 183 LEU 185 -1.17139 161 THR 183 GLU 186 -0.43402 162 ALA 184 GLU 186 -1.06735 163 ALA 184 THR 187 -0.55446 164 LEU 185 THR 187 -1.32757 165 LEU 185 ALA 188 -0.53950 166 GLU 186 ALA 188 -1.06058 167 GLU 186 LEU 189 -0.35107 168 THR 187 LEU 189 -1.07286 169 ALA 188 LYS 190 -0.70103 170 ASP 193 ALA 195 -1.09015 171 ASP 193 ALA 196 -0.42835 172 LYS 194 ALA 196 -1.15529 173 LYS 194 ILE 197 -0.58176 174 ALA 195 ILE 197 -1.35827 175 ALA 195 GLU 198 -0.75629 176 ALA 196 GLU 198 -1.30816 177 ALA 196 ALA 199 -0.37818 178 ILE 197 ALA 199 -0.76304 179 ILE 197 LYS 200 -0.39693 180 GLU 198 LYS 200 -1.12482 181 GLU 198 MET 201 -0.39139 182 ALA 199 MET 201 -0.89292 183 ALA 199 GLN 202 -0.45272 184 LYS 200 GLN 202 -1.82144 185 LYS 200 GLU 203 -0.57402 186 MET 201 GLU 203 -1.11481 187 MET 201 LEU 204 -0.51504 188 GLN 202 LEU 204 -1.44748 189 GLN 202 ALA 205 -0.69733 190 GLU 203 ALA 205 -1.31835 191 GLU 203 GLN 206 -0.38109 192 LEU 204 GLN 206 -0.88679 193 LEU 204 VAL 207 -0.37639 194 ALA 205 VAL 207 -0.69267 195 SER 208 LYS 210 -0.92203 196 SER 208 LEU 211 -0.36747 197 GLN 209 LEU 211 -0.82851 198 GLN 209 MET 212 -0.35001 199 LYS 210 MET 212 -1.21958 200 LYS 210 GLU 213 -0.46319 201 LEU 211 GLU 213 -1.18049 202 LEU 211 ILE 214 -0.61930 203 MET 212 ILE 214 -1.20811 204 MET 212 ALA 215 -0.55941 205 GLU 213 ALA 215 -0.98131 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.361495126270331 1 roznica 0.362172627101028 1 roznica 0.362864418461806 1 roznica 0.363569700170094 1 roznica 0.364287661782584 1 roznica 0.365017486400818 1 roznica 0.365758354029567 1 roznica 0.366509444460384 1 roznica 0.367269939658183 1 roznica 0.368039025611109 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 ASN 45 PRO 77 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 GLY 95 LYS 115 163 ILE 96 THR 113 164 ILE 96 ILE 114 165 ILE 96 LYS 115 166 LEU 97 ILE 112 167 LEU 97 THR 113 168 HIS 98 LYS 111 169 HIS 98 ILE 112 170 HIS 98 THR 113 171 VAL 99 GLN 110 172 VAL 99 LYS 111 173 SER 100 GLU 109 174 SER 100 GLN 110 175 ALA 101 LYS 108 176 ALA 101 GLU 109 177 LYS 102 LYS 104 178 LYS 102 ASN 105 179 LYS 102 SER 106 180 LYS 102 GLY 107 181 LYS 102 LYS 108 182 ASP 103 ASN 105 183 ASP 103 SER 106 184 LYS 104 SER 106 185 ASN 105 GLY 107 186 ILE 114 ALA 116 187 ILE 114 SER 117 188 LYS 115 SER 117 189 ALA 116 SER 118 190 LEU 120 GLU 122 191 LEU 120 ASP 123 192 LEU 120 GLU 124 193 ASN 121 ASP 123 194 ASN 121 GLU 124 195 ASN 121 ILE 125 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 ASP 123 ILE 125 199 ASP 123 GLN 126 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 GLU 137 LYS 141 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 173 300 LEU 170 ASP 174 301 PRO 171 ASP 173 302 PRO 171 ASP 174 303 PRO 171 LYS 175 304 ALA 172 ASP 174 305 ALA 172 LYS 175 306 ASP 173 LYS 175 307 ASP 173 THR 176 308 ASP 174 THR 176 309 ASP 174 ALA 177 310 LYS 175 ALA 177 311 LYS 175 ILE 178 312 THR 176 ILE 178 313 THR 176 GLU 179 314 ALA 177 GLU 179 315 ALA 177 SER 180 316 ALA 177 ALA 181 317 ILE 178 SER 180 318 ILE 178 ALA 181 319 ILE 178 LEU 182 320 GLU 179 ALA 181 321 GLU 179 LEU 182 322 SER 180 LEU 182 323 SER 180 THR 183 324 ALA 181 THR 183 325 ALA 181 ALA 184 326 LEU 182 ALA 184 327 LEU 182 LEU 185 328 THR 183 LEU 185 329 THR 183 GLU 186 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ILE 197 ALA 199 354 ILE 197 LYS 200 355 GLU 198 LYS 200 356 GLU 198 MET 201 357 ALA 199 MET 201 358 ALA 199 GLN 202 359 LYS 200 GLN 202 360 LYS 200 GLU 203 361 MET 201 GLU 203 362 MET 201 LEU 204 363 MET 201 ALA 205 364 GLN 202 LEU 204 365 GLN 202 ALA 205 366 GLU 203 ALA 205 367 GLU 203 GLN 206 368 LEU 204 GLN 206 369 LEU 204 VAL 207 370 ALA 205 VAL 207 371 ALA 205 SER 208 372 GLN 206 SER 208 373 VAL 207 GLN 209 374 SER 208 LYS 210 375 SER 208 LEU 211 376 GLN 209 LEU 211 377 GLN 209 MET 212 378 LYS 210 MET 212 379 LYS 210 GLU 213 380 LYS 210 ILE 214 381 LEU 211 GLU 213 382 LEU 211 ILE 214 383 LEU 211 ALA 215 384 MET 212 ILE 214 385 MET 212 ALA 215 386 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -210.538161834506 VDW energy between peptide-group centers: -392.837348899092 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.60935 2 VAL 7 ASN 28 -0.62992 3 VAL 7 THR 29 -0.61179 4 THR 8 LYS 27 -0.30486 5 PRO 9 LYS 27 -0.39166 6 LEU 10 ALA 26 -0.44983 7 LEU 10 GLN 55 -0.49636 8 LEU 10 GLY 56 -0.30315 9 SER 11 ILE 25 -0.74390 10 SER 11 GLN 55 -0.92278 11 LEU 12 THR 23 -0.48140 12 LEU 12 LEU 24 -0.37594 13 LEU 12 LEU 54 -0.66124 14 GLY 13 THR 22 -0.37058 15 GLY 13 VAL 53 -0.54157 16 ILE 14 MET 21 -0.39885 17 GLU 15 GLY 19 -0.48427 18 GLU 15 VAL 20 -0.83144 19 THR 16 GLY 18 -1.35093 20 THR 16 LEU 221 -0.31531 21 GLY 19 ARG 60 -0.68024 22 VAL 20 LYS 59 -0.43873 23 VAL 20 ARG 60 -0.62886 24 ALA 26 ASN 28 -0.52691 25 PRO 32 ILE 91 -0.36010 26 THR 33 ASP 90 -0.47371 27 LYS 34 THR 88 -0.33163 28 LYS 34 PHE 89 -0.46081 29 HIS 35 THR 88 -0.46297 30 SER 36 VAL 87 -0.42670 31 PHE 39 ARG 219 -0.89684 32 THR 41 ARG 80 -0.31926 33 GLU 43 ASN 45 -0.65358 34 GLU 43 PRO 79 -0.63692 35 SER 47 ASP 73 -0.32032 36 SER 47 GLY 74 -0.35955 37 ALA 48 LEU 72 -0.41413 38 VAL 49 THR 223 -0.78856 39 SER 50 PHE 70 -0.69291 40 ILE 51 GLN 69 -0.86745 41 HIS 52 GLY 68 -0.64747 42 VAL 53 SER 66 -0.94241 43 LEU 54 ASN 64 -0.34703 44 LEU 54 LYS 65 -0.58835 45 GLN 55 ASN 64 -0.31018 46 ARG 60 ALA 62 -0.95441 47 ALA 61 ASP 63 -0.86005 48 ILE 85 ALA 101 -0.52775 49 ILE 85 LYS 102 -0.32294 50 PHE 89 HIS 98 -0.43679 51 ASP 90 LEU 97 -0.69496 52 ILE 91 GLY 95 -0.47998 53 ILE 91 ILE 96 -0.42961 54 ASP 92 ASP 94 -0.94789 55 ILE 96 ILE 114 -0.36142 56 LEU 97 THR 113 -0.50427 57 HIS 98 ILE 112 -0.55744 58 VAL 99 LYS 111 -0.48660 59 SER 100 GLU 109 -0.41439 60 SER 100 GLN 110 -0.50872 61 ALA 101 LYS 108 -0.35314 62 LYS 102 GLY 107 -0.58043 63 ASP 103 ASN 105 -0.68079 64 LYS 115 SER 117 -0.86327 65 LEU 120 GLU 124 -0.40733 66 ASN 121 ASP 123 -1.04787 67 ASN 121 GLU 124 -0.56280 68 GLU 122 GLU 124 -1.39484 69 GLU 122 ILE 125 -0.50903 70 ASP 123 ILE 125 -1.07522 71 ASP 123 GLN 126 -0.47444 72 GLU 124 GLN 126 -1.58401 73 GLU 124 LYS 127 -0.66395 74 ILE 125 LYS 127 -1.49874 75 ILE 125 MET 128 -0.41156 76 GLN 126 MET 128 -1.18975 77 GLN 126 VAL 129 -0.63142 78 LYS 127 VAL 129 -1.56281 79 LYS 127 ARG 130 -0.51371 80 MET 128 ARG 130 -0.78473 81 MET 128 ASP 131 -0.42037 82 VAL 129 ASP 131 -1.05383 83 ARG 130 ALA 132 -0.55557 84 ASP 131 GLU 133 -1.47312 85 ASP 131 ALA 134 -0.45065 86 ALA 132 ALA 134 -0.91015 87 ALA 132 ASN 135 -0.55223 88 GLU 133 ASN 135 -1.33246 89 ASN 135 GLU 137 -1.26383 90 ASN 135 ALA 138 -0.50559 91 ALA 136 ALA 138 -1.11531 92 ALA 136 ASP 139 -0.54919 93 GLU 137 ASP 139 -1.75140 94 GLU 137 ARG 140 -0.63469 95 ALA 138 ARG 140 -1.31334 96 ALA 138 LYS 141 -0.60306 97 ASP 139 LYS 141 -1.15782 98 ASP 139 PHE 142 -0.39318 99 ARG 140 PHE 142 -0.70836 100 ARG 140 GLU 143 -0.46435 101 LYS 141 GLU 143 -1.52650 102 LYS 141 GLU 144 -0.40086 103 PHE 142 GLU 144 -0.82101 104 PHE 142 LEU 145 -0.38842 105 GLU 143 LEU 145 -1.40716 106 GLU 143 VAL 146 -0.40509 107 GLU 144 VAL 146 -0.76890 108 GLU 144 GLN 147 -0.37128 109 LEU 145 GLN 147 -1.13747 110 LEU 145 THR 148 -0.40230 111 VAL 146 THR 148 -0.71236 112 VAL 146 ARG 149 -0.45318 113 GLN 147 ARG 149 -1.24923 114 GLN 147 ASN 150 -0.46317 115 THR 148 ASN 150 -0.89677 116 THR 148 GLN 151 -0.33156 117 ARG 149 GLN 151 -1.40087 118 ARG 149 GLY 152 -0.50343 119 ASN 150 GLY 152 -1.13610 120 ASN 150 ASP 153 -0.36640 121 GLN 151 ASP 153 -1.14771 122 GLN 151 HIS 154 -0.56490 123 GLY 152 HIS 154 -1.80986 124 GLY 152 LEU 155 -0.75424 125 ASP 153 LEU 155 -1.25159 126 ASP 153 LEU 156 -0.53397 127 HIS 154 LEU 156 -1.05153 128 HIS 154 HIS 157 -0.53209 129 LEU 155 HIS 157 -0.95866 130 LEU 155 SER 158 -0.50808 131 LEU 156 SER 158 -0.98762 132 LEU 156 THR 159 -0.53390 133 HIS 157 THR 159 -1.02236 134 SER 158 ARG 160 -0.52949 135 SER 158 LYS 161 -0.36155 136 THR 159 LYS 161 -1.25740 137 THR 159 GLN 162 -0.30146 138 ARG 160 GLN 162 -0.52790 139 LYS 161 VAL 163 -1.26400 140 LYS 161 GLU 164 -0.40131 141 GLN 162 GLU 164 -0.91818 142 GLN 162 GLU 165 -0.34357 143 VAL 163 GLU 165 -1.21233 144 VAL 163 ALA 166 -0.47581 145 GLU 164 ALA 166 -1.27230 146 ALA 166 ASP 168 -1.02616 147 ALA 166 LYS 169 -0.46475 148 GLY 167 LYS 169 -0.70234 149 PRO 171 ASP 173 -1.20728 150 PRO 171 ASP 174 -0.62241 151 ALA 172 ASP 174 -1.34024 152 ALA 172 LYS 175 -0.45945 153 ASP 173 LYS 175 -0.86412 154 ASP 174 THR 176 -0.80523 155 LYS 175 ALA 177 -0.80363 156 LYS 175 ILE 178 -0.40185 157 THR 176 ILE 178 -1.00840 158 THR 176 GLU 179 -0.39825 159 ALA 177 GLU 179 -0.99927 160 ALA 177 SER 180 -0.53938 161 ILE 178 SER 180 -1.36550 162 ILE 178 ALA 181 -0.61959 163 GLU 179 ALA 181 -1.05290 164 GLU 179 LEU 182 -0.40193 165 SER 180 LEU 182 -1.00263 166 SER 180 THR 183 -0.40647 167 ALA 181 THR 183 -1.07365 168 ALA 181 ALA 184 -0.47181 169 LEU 182 ALA 184 -1.14118 170 LEU 182 LEU 185 -0.50384 171 THR 183 LEU 185 -1.18277 172 THR 183 GLU 186 -0.43823 173 ALA 184 GLU 186 -1.07172 174 ALA 184 THR 187 -0.55242 175 LEU 185 THR 187 -1.31304 176 LEU 185 ALA 188 -0.53836 177 GLU 186 ALA 188 -1.06223 178 GLU 186 LEU 189 -0.35187 179 THR 187 LEU 189 -1.07791 180 ALA 188 LYS 190 -0.70804 181 ASP 193 ALA 195 -1.09262 182 ASP 193 ALA 196 -0.42575 183 LYS 194 ALA 196 -1.13560 184 LYS 194 ILE 197 -0.58025 185 ALA 195 ILE 197 -1.36026 186 ALA 195 GLU 198 -0.76359 187 ALA 196 GLU 198 -1.31868 188 ALA 196 ALA 199 -0.37992 189 ILE 197 ALA 199 -0.75834 190 ILE 197 LYS 200 -0.39299 191 GLU 198 LYS 200 -1.09970 192 GLU 198 MET 201 -0.38536 193 ALA 199 MET 201 -0.89057 194 ALA 199 GLN 202 -0.45162 195 LYS 200 GLN 202 -1.82784 196 LYS 200 GLU 203 -0.57874 197 MET 201 GLU 203 -1.12222 198 MET 201 LEU 204 -0.51498 199 GLN 202 LEU 204 -1.44164 200 GLN 202 ALA 205 -0.69801 201 GLU 203 ALA 205 -1.32714 202 GLU 203 GLN 206 -0.38159 203 LEU 204 GLN 206 -0.89061 204 LEU 204 VAL 207 -0.37520 205 ALA 205 VAL 207 -0.68652 206 SER 208 LYS 210 -0.92884 207 SER 208 LEU 211 -0.36755 208 GLN 209 LEU 211 -0.82611 209 GLN 209 MET 212 -0.34873 210 LYS 210 MET 212 -1.22210 211 LYS 210 GLU 213 -0.46519 212 LEU 211 GLU 213 -1.19517 213 LEU 211 ILE 214 -0.63092 214 MET 212 ILE 214 -1.22811 215 MET 212 ALA 215 -0.56279 216 GLU 213 ALA 215 -0.97241 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.60935 2 VAL 7 ASN 28 -0.62992 3 PRO 9 LYS 27 -0.39166 4 LEU 10 ALA 26 -0.44983 5 LEU 10 GLY 56 -0.30315 6 SER 11 ILE 25 -0.74390 7 SER 11 GLN 55 -0.92278 8 LEU 12 THR 23 -0.48140 9 LEU 12 LEU 54 -0.66124 10 GLY 13 THR 22 -0.37058 11 GLY 13 VAL 53 -0.54157 12 ILE 14 MET 21 -0.39885 13 GLU 15 VAL 20 -0.83144 14 THR 16 GLY 18 -1.35093 15 THR 16 LEU 221 -0.31531 16 GLY 19 ARG 60 -0.68024 17 VAL 20 LYS 59 -0.43873 18 ALA 26 ASN 28 -0.52691 19 PRO 32 ILE 91 -0.36010 20 THR 33 ASP 90 -0.47371 21 LYS 34 PHE 89 -0.46081 22 HIS 35 THR 88 -0.46297 23 SER 36 VAL 87 -0.42670 24 PHE 39 ARG 219 -0.89684 25 THR 41 ARG 80 -0.31926 26 GLU 43 ASN 45 -0.65358 27 GLU 43 PRO 79 -0.63692 28 SER 47 GLY 74 -0.35955 29 ALA 48 LEU 72 -0.41413 30 VAL 49 THR 223 -0.78856 31 SER 50 PHE 70 -0.69291 32 ILE 51 GLN 69 -0.86745 33 HIS 52 GLY 68 -0.64747 34 VAL 53 SER 66 -0.94241 35 LEU 54 LYS 65 -0.58835 36 GLN 55 ASN 64 -0.31018 37 ARG 60 ALA 62 -0.95441 38 ALA 61 ASP 63 -0.86005 39 ILE 85 ALA 101 -0.52775 40 PHE 89 HIS 98 -0.43679 41 ASP 90 LEU 97 -0.69496 42 ILE 91 GLY 95 -0.47998 43 ASP 92 ASP 94 -0.94789 44 ILE 96 ILE 114 -0.36142 45 LEU 97 THR 113 -0.50427 46 HIS 98 ILE 112 -0.55744 47 VAL 99 LYS 111 -0.48660 48 SER 100 GLN 110 -0.50872 49 ALA 101 LYS 108 -0.35314 50 LYS 102 GLY 107 -0.58043 51 ASP 103 ASN 105 -0.68079 52 LYS 115 SER 117 -0.86327 53 LEU 120 GLU 124 -0.40733 54 ASN 121 ASP 123 -1.04787 55 ASN 121 GLU 124 -0.56280 56 GLU 122 GLU 124 -1.39484 57 GLU 122 ILE 125 -0.50903 58 ASP 123 ILE 125 -1.07522 59 ASP 123 GLN 126 -0.47444 60 GLU 124 GLN 126 -1.58401 61 GLU 124 LYS 127 -0.66395 62 ILE 125 LYS 127 -1.49874 63 ILE 125 MET 128 -0.41156 64 GLN 126 MET 128 -1.18975 65 GLN 126 VAL 129 -0.63142 66 LYS 127 VAL 129 -1.56281 67 LYS 127 ARG 130 -0.51371 68 MET 128 ARG 130 -0.78473 69 MET 128 ASP 131 -0.42037 70 VAL 129 ASP 131 -1.05383 71 ARG 130 ALA 132 -0.55557 72 ASP 131 GLU 133 -1.47312 73 ASP 131 ALA 134 -0.45065 74 ALA 132 ALA 134 -0.91015 75 ALA 132 ASN 135 -0.55223 76 GLU 133 ASN 135 -1.33246 77 ASN 135 GLU 137 -1.26383 78 ASN 135 ALA 138 -0.50559 79 ALA 136 ALA 138 -1.11531 80 ALA 136 ASP 139 -0.54919 81 GLU 137 ASP 139 -1.75140 82 GLU 137 ARG 140 -0.63469 83 ALA 138 ARG 140 -1.31334 84 ALA 138 LYS 141 -0.60306 85 ASP 139 LYS 141 -1.15782 86 ASP 139 PHE 142 -0.39318 87 ARG 140 PHE 142 -0.70836 88 ARG 140 GLU 143 -0.46435 89 LYS 141 GLU 143 -1.52650 90 LYS 141 GLU 144 -0.40086 91 PHE 142 GLU 144 -0.82101 92 PHE 142 LEU 145 -0.38842 93 GLU 143 LEU 145 -1.40716 94 GLU 143 VAL 146 -0.40509 95 GLU 144 VAL 146 -0.76890 96 GLU 144 GLN 147 -0.37128 97 LEU 145 GLN 147 -1.13747 98 LEU 145 THR 148 -0.40230 99 VAL 146 THR 148 -0.71236 100 VAL 146 ARG 149 -0.45318 101 GLN 147 ARG 149 -1.24923 102 GLN 147 ASN 150 -0.46317 103 THR 148 ASN 150 -0.89677 104 THR 148 GLN 151 -0.33156 105 ARG 149 GLN 151 -1.40087 106 ARG 149 GLY 152 -0.50343 107 ASN 150 GLY 152 -1.13610 108 ASN 150 ASP 153 -0.36640 109 GLN 151 ASP 153 -1.14771 110 GLN 151 HIS 154 -0.56490 111 GLY 152 HIS 154 -1.80986 112 GLY 152 LEU 155 -0.75424 113 ASP 153 LEU 155 -1.25159 114 ASP 153 LEU 156 -0.53397 115 HIS 154 LEU 156 -1.05153 116 HIS 154 HIS 157 -0.53209 117 LEU 155 HIS 157 -0.95866 118 LEU 155 SER 158 -0.50808 119 LEU 156 SER 158 -0.98762 120 LEU 156 THR 159 -0.53390 121 HIS 157 THR 159 -1.02236 122 SER 158 ARG 160 -0.52949 123 SER 158 LYS 161 -0.36155 124 THR 159 LYS 161 -1.25740 125 THR 159 GLN 162 -0.30146 126 ARG 160 GLN 162 -0.52790 127 LYS 161 VAL 163 -1.26400 128 LYS 161 GLU 164 -0.40131 129 GLN 162 GLU 164 -0.91818 130 GLN 162 GLU 165 -0.34357 131 VAL 163 GLU 165 -1.21233 132 VAL 163 ALA 166 -0.47581 133 GLU 164 ALA 166 -1.27230 134 ALA 166 ASP 168 -1.02616 135 ALA 166 LYS 169 -0.46475 136 GLY 167 LYS 169 -0.70234 137 PRO 171 ASP 173 -1.20728 138 PRO 171 ASP 174 -0.62241 139 ALA 172 ASP 174 -1.34024 140 ALA 172 LYS 175 -0.45945 141 ASP 173 LYS 175 -0.86412 142 ASP 174 THR 176 -0.80523 143 LYS 175 ALA 177 -0.80363 144 LYS 175 ILE 178 -0.40185 145 THR 176 ILE 178 -1.00840 146 THR 176 GLU 179 -0.39825 147 ALA 177 GLU 179 -0.99927 148 ALA 177 SER 180 -0.53938 149 ILE 178 SER 180 -1.36550 150 ILE 178 ALA 181 -0.61959 151 GLU 179 ALA 181 -1.05290 152 GLU 179 LEU 182 -0.40193 153 SER 180 LEU 182 -1.00263 154 SER 180 THR 183 -0.40647 155 ALA 181 THR 183 -1.07365 156 ALA 181 ALA 184 -0.47181 157 LEU 182 ALA 184 -1.14118 158 LEU 182 LEU 185 -0.50384 159 THR 183 LEU 185 -1.18277 160 THR 183 GLU 186 -0.43823 161 ALA 184 GLU 186 -1.07172 162 ALA 184 THR 187 -0.55242 163 LEU 185 THR 187 -1.31304 164 LEU 185 ALA 188 -0.53836 165 GLU 186 ALA 188 -1.06223 166 GLU 186 LEU 189 -0.35187 167 THR 187 LEU 189 -1.07791 168 ALA 188 LYS 190 -0.70804 169 ASP 193 ALA 195 -1.09262 170 ASP 193 ALA 196 -0.42575 171 LYS 194 ALA 196 -1.13560 172 LYS 194 ILE 197 -0.58025 173 ALA 195 ILE 197 -1.36026 174 ALA 195 GLU 198 -0.76359 175 ALA 196 GLU 198 -1.31868 176 ALA 196 ALA 199 -0.37992 177 ILE 197 ALA 199 -0.75834 178 ILE 197 LYS 200 -0.39299 179 GLU 198 LYS 200 -1.09970 180 GLU 198 MET 201 -0.38536 181 ALA 199 MET 201 -0.89057 182 ALA 199 GLN 202 -0.45162 183 LYS 200 GLN 202 -1.82784 184 LYS 200 GLU 203 -0.57874 185 MET 201 GLU 203 -1.12222 186 MET 201 LEU 204 -0.51498 187 GLN 202 LEU 204 -1.44164 188 GLN 202 ALA 205 -0.69801 189 GLU 203 ALA 205 -1.32714 190 GLU 203 GLN 206 -0.38159 191 LEU 204 GLN 206 -0.89061 192 LEU 204 VAL 207 -0.37520 193 ALA 205 VAL 207 -0.68652 194 SER 208 LYS 210 -0.92884 195 SER 208 LEU 211 -0.36755 196 GLN 209 LEU 211 -0.82611 197 GLN 209 MET 212 -0.34873 198 LYS 210 MET 212 -1.22210 199 LYS 210 GLU 213 -0.46519 200 LEU 211 GLU 213 -1.19517 201 LEU 211 ILE 214 -0.63092 202 MET 212 ILE 214 -1.22811 203 MET 212 ALA 215 -0.56279 204 GLU 213 ALA 215 -0.97241 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.368815841106555 1 roznica 0.369599636554129 1 roznica 0.370389615931642 1 roznica 0.371184989398525 1 roznica 0.371984972595258 1 roznica 0.372788785500586 1 roznica 0.373595650906482 1 roznica 0.374404792554464 1 roznica 0.375215432995156 1 roznica 0.376026791250238 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 PRO 79 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 ASN 45 PRO 77 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 SER 106 180 LYS 102 GLY 107 181 LYS 102 LYS 108 182 ASP 103 ASN 105 183 ASP 103 SER 106 184 LYS 104 SER 106 185 ASN 105 GLY 107 186 ILE 114 ALA 116 187 ILE 114 SER 117 188 LYS 115 SER 117 189 ALA 116 SER 118 190 LEU 120 GLU 122 191 LEU 120 ASP 123 192 LEU 120 GLU 124 193 ASN 121 ASP 123 194 ASN 121 GLU 124 195 ASN 121 ILE 125 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 ASP 123 ILE 125 199 ASP 123 GLN 126 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 GLU 137 LYS 141 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 173 300 LEU 170 ASP 174 301 PRO 171 ASP 173 302 PRO 171 ASP 174 303 PRO 171 LYS 175 304 ALA 172 ASP 174 305 ALA 172 LYS 175 306 ASP 173 LYS 175 307 ASP 173 THR 176 308 ASP 174 THR 176 309 ASP 174 ALA 177 310 LYS 175 ALA 177 311 LYS 175 ILE 178 312 THR 176 ILE 178 313 THR 176 GLU 179 314 ALA 177 GLU 179 315 ALA 177 SER 180 316 ALA 177 ALA 181 317 ILE 178 SER 180 318 ILE 178 ALA 181 319 ILE 178 LEU 182 320 GLU 179 ALA 181 321 GLU 179 LEU 182 322 SER 180 LEU 182 323 SER 180 THR 183 324 ALA 181 THR 183 325 ALA 181 ALA 184 326 LEU 182 ALA 184 327 LEU 182 LEU 185 328 THR 183 LEU 185 329 THR 183 GLU 186 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ILE 197 ALA 199 354 ILE 197 LYS 200 355 GLU 198 LYS 200 356 GLU 198 MET 201 357 ALA 199 MET 201 358 ALA 199 GLN 202 359 LYS 200 GLN 202 360 LYS 200 GLU 203 361 LYS 200 LEU 204 362 MET 201 GLU 203 363 MET 201 LEU 204 364 MET 201 ALA 205 365 GLN 202 LEU 204 366 GLN 202 ALA 205 367 GLU 203 ALA 205 368 GLU 203 GLN 206 369 LEU 204 GLN 206 370 LEU 204 VAL 207 371 ALA 205 VAL 207 372 ALA 205 SER 208 373 GLN 206 SER 208 374 VAL 207 GLN 209 375 SER 208 LYS 210 376 SER 208 LEU 211 377 GLN 209 LEU 211 378 GLN 209 MET 212 379 LYS 210 MET 212 380 LYS 210 GLU 213 381 LYS 210 ILE 214 382 LEU 211 GLU 213 383 LEU 211 ILE 214 384 LEU 211 ALA 215 385 MET 212 ILE 214 386 MET 212 ALA 215 387 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -210.921473690899 VDW energy between peptide-group centers: -390.929857405779 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.60634 2 VAL 7 ASN 28 -0.62167 3 VAL 7 THR 29 -0.60620 4 THR 8 LYS 27 -0.30033 5 PRO 9 LYS 27 -0.38857 6 LEU 10 ALA 26 -0.45403 7 LEU 10 GLN 55 -0.49309 8 LEU 10 GLY 56 -0.30094 9 SER 11 ILE 25 -0.74407 10 SER 11 GLN 55 -0.92240 11 LEU 12 THR 23 -0.48130 12 LEU 12 LEU 24 -0.37518 13 LEU 12 LEU 54 -0.66021 14 GLY 13 MET 21 -0.30092 15 GLY 13 THR 22 -0.37888 16 GLY 13 VAL 53 -0.54179 17 ILE 14 MET 21 -0.40431 18 GLU 15 GLY 19 -0.48384 19 GLU 15 VAL 20 -0.81272 20 THR 16 GLY 18 -1.34706 21 THR 16 LEU 221 -0.31756 22 GLY 19 ARG 60 -0.68174 23 VAL 20 LYS 59 -0.44454 24 VAL 20 ARG 60 -0.62880 25 ALA 26 ASN 28 -0.53072 26 PRO 32 ILE 91 -0.35625 27 THR 33 ASP 90 -0.47081 28 LYS 34 THR 88 -0.32778 29 LYS 34 PHE 89 -0.45516 30 HIS 35 THR 88 -0.45704 31 SER 36 VAL 87 -0.42910 32 PHE 39 ARG 219 -0.89632 33 THR 41 ARG 80 -0.31893 34 ALA 42 ARG 80 -0.30282 35 GLU 43 ASN 45 -0.64078 36 GLU 43 PRO 79 -0.70082 37 SER 47 ASP 73 -0.31929 38 SER 47 GLY 74 -0.36633 39 ALA 48 LEU 72 -0.41763 40 VAL 49 THR 223 -0.79362 41 SER 50 PHE 70 -0.68370 42 ILE 51 GLN 69 -0.85931 43 HIS 52 GLY 68 -0.64738 44 VAL 53 SER 66 -0.93714 45 LEU 54 ASN 64 -0.34412 46 LEU 54 LYS 65 -0.58529 47 GLN 55 ASN 64 -0.31208 48 ARG 60 ALA 62 -0.95114 49 ALA 61 ASP 63 -0.85451 50 ILE 85 ALA 101 -0.52090 51 ILE 85 LYS 102 -0.32506 52 PHE 89 HIS 98 -0.43859 53 ASP 90 LEU 97 -0.69718 54 ILE 91 GLY 95 -0.48256 55 ILE 91 ILE 96 -0.42953 56 ASP 92 ASP 94 -0.94936 57 ILE 96 ILE 114 -0.35908 58 LEU 97 THR 113 -0.50473 59 HIS 98 ILE 112 -0.55604 60 VAL 99 LYS 111 -0.48799 61 SER 100 GLU 109 -0.41805 62 SER 100 GLN 110 -0.51209 63 ALA 101 LYS 108 -0.34891 64 ALA 101 GLU 109 -0.30101 65 LYS 102 GLY 107 -0.57240 66 ASP 103 ASN 105 -0.68878 67 LYS 115 SER 117 -0.87014 68 LEU 120 GLU 124 -0.42103 69 ASN 121 ASP 123 -1.07062 70 ASN 121 GLU 124 -0.60852 71 GLU 122 GLU 124 -1.52275 72 GLU 122 ILE 125 -0.52121 73 ASP 123 ILE 125 -1.02874 74 ASP 123 GLN 126 -0.45486 75 GLU 124 GLN 126 -1.49672 76 GLU 124 LYS 127 -0.66123 77 ILE 125 LYS 127 -1.57437 78 ILE 125 MET 128 -0.41802 79 GLN 126 MET 128 -1.24755 80 GLN 126 VAL 129 -0.65014 81 LYS 127 VAL 129 -1.51874 82 LYS 127 ARG 130 -0.49939 83 MET 128 ARG 130 -0.76256 84 MET 128 ASP 131 -0.41701 85 VAL 129 ASP 131 -1.07481 86 ARG 130 ALA 132 -0.52968 87 ASP 131 GLU 133 -1.40460 88 ASP 131 ALA 134 -0.43900 89 ALA 132 ALA 134 -0.89176 90 ALA 132 ASN 135 -0.58821 91 GLU 133 ASN 135 -1.49908 92 ASN 135 GLU 137 -1.19972 93 ASN 135 ALA 138 -0.49050 94 ALA 136 ALA 138 -1.11220 95 ALA 136 ASP 139 -0.55748 96 GLU 137 ASP 139 -1.87022 97 GLU 137 ARG 140 -0.66197 98 ALA 138 ARG 140 -1.29010 99 ALA 138 LYS 141 -0.60808 100 ASP 139 LYS 141 -1.16123 101 ASP 139 PHE 142 -0.37485 102 ARG 140 PHE 142 -0.67736 103 ARG 140 GLU 143 -0.45296 104 LYS 141 GLU 143 -1.50664 105 LYS 141 GLU 144 -0.40214 106 PHE 142 GLU 144 -0.83593 107 PHE 142 LEU 145 -0.39609 108 GLU 143 LEU 145 -1.49757 109 GLU 143 VAL 146 -0.41492 110 GLU 144 VAL 146 -0.75056 111 GLU 144 GLN 147 -0.37275 112 LEU 145 GLN 147 -1.15885 113 LEU 145 THR 148 -0.39227 114 VAL 146 THR 148 -0.69762 115 VAL 146 ARG 149 -0.44188 116 GLN 147 ARG 149 -1.21731 117 GLN 147 ASN 150 -0.45679 118 THR 148 ASN 150 -0.89688 119 THR 148 GLN 151 -0.33033 120 ARG 149 GLN 151 -1.47562 121 ARG 149 GLY 152 -0.52086 122 ASN 150 GLY 152 -1.13811 123 ASN 150 ASP 153 -0.36293 124 GLN 151 ASP 153 -1.12947 125 GLN 151 HIS 154 -0.56140 126 GLY 152 HIS 154 -1.81283 127 GLY 152 LEU 155 -0.75657 128 ASP 153 LEU 155 -1.26079 129 ASP 153 LEU 156 -0.53613 130 HIS 154 LEU 156 -1.04516 131 HIS 154 HIS 157 -0.52881 132 LEU 155 HIS 157 -0.95192 133 LEU 155 SER 158 -0.50555 134 LEU 156 SER 158 -0.99208 135 LEU 156 THR 159 -0.54744 136 HIS 157 THR 159 -1.02645 137 SER 158 ARG 160 -0.50087 138 SER 158 LYS 161 -0.34377 139 THR 159 LYS 161 -1.22881 140 THR 159 GLN 162 -0.30218 141 ARG 160 GLN 162 -0.52923 142 LYS 161 VAL 163 -1.33745 143 LYS 161 GLU 164 -0.40603 144 GLN 162 GLU 164 -0.86918 145 GLN 162 GLU 165 -0.33156 146 VAL 163 GLU 165 -1.17925 147 VAL 163 ALA 166 -0.47428 148 GLU 164 ALA 166 -1.33572 149 ALA 166 ASP 168 -1.03025 150 ALA 166 LYS 169 -0.46950 151 GLY 167 LYS 169 -0.70907 152 PRO 171 ASP 173 -1.22342 153 PRO 171 ASP 174 -0.62645 154 ALA 172 ASP 174 -1.33144 155 ALA 172 LYS 175 -0.45571 156 ASP 173 LYS 175 -0.85801 157 ASP 174 THR 176 -0.80617 158 LYS 175 ALA 177 -0.80110 159 LYS 175 ILE 178 -0.40215 160 THR 176 ILE 178 -1.01103 161 THR 176 GLU 179 -0.40186 162 ALA 177 GLU 179 -1.00111 163 ALA 177 SER 180 -0.54323 164 ILE 178 SER 180 -1.38002 165 ILE 178 ALA 181 -0.61927 166 GLU 179 ALA 181 -1.03856 167 GLU 179 LEU 182 -0.39899 168 SER 180 LEU 182 -1.00475 169 SER 180 THR 183 -0.40566 170 ALA 181 THR 183 -1.08153 171 ALA 181 ALA 184 -0.47410 172 LEU 182 ALA 184 -1.13934 173 LEU 182 LEU 185 -0.50515 174 THR 183 LEU 185 -1.19286 175 THR 183 GLU 186 -0.44264 176 ALA 184 GLU 186 -1.08059 177 ALA 184 THR 187 -0.55203 178 LEU 185 THR 187 -1.30121 179 LEU 185 ALA 188 -0.53750 180 GLU 186 ALA 188 -1.06313 181 GLU 186 LEU 189 -0.35211 182 THR 187 LEU 189 -1.08216 183 ALA 188 LYS 190 -0.71479 184 ASP 193 ALA 195 -1.09417 185 ASP 193 ALA 196 -0.42265 186 LYS 194 ALA 196 -1.11464 187 LYS 194 ILE 197 -0.57806 188 ALA 195 ILE 197 -1.36427 189 ALA 195 GLU 198 -0.77440 190 ALA 196 GLU 198 -1.33117 191 ALA 196 ALA 199 -0.38319 192 ILE 197 ALA 199 -0.75769 193 ILE 197 LYS 200 -0.38782 194 GLU 198 LYS 200 -1.06266 195 GLU 198 MET 201 -0.37827 196 ALA 199 MET 201 -0.89479 197 ALA 199 GLN 202 -0.44961 198 LYS 200 GLN 202 -1.83933 199 LYS 200 GLU 203 -0.58540 200 MET 201 GLU 203 -1.13475 201 MET 201 LEU 204 -0.51573 202 GLN 202 LEU 204 -1.44056 203 GLN 202 ALA 205 -0.69809 204 GLU 203 ALA 205 -1.33010 205 GLU 203 GLN 206 -0.38215 206 LEU 204 GLN 206 -0.89707 207 LEU 204 VAL 207 -0.37351 208 ALA 205 VAL 207 -0.68113 209 SER 208 LYS 210 -0.93618 210 SER 208 LEU 211 -0.36816 211 GLN 209 LEU 211 -0.82434 212 GLN 209 MET 212 -0.34742 213 LYS 210 MET 212 -1.22015 214 LYS 210 GLU 213 -0.46726 215 LEU 211 GLU 213 -1.21133 216 LEU 211 ILE 214 -0.64302 217 MET 212 ILE 214 -1.24608 218 MET 212 ALA 215 -0.56613 219 GLU 213 ALA 215 -0.96446 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.60634 2 VAL 7 ASN 28 -0.62167 3 PRO 9 LYS 27 -0.38857 4 LEU 10 ALA 26 -0.45403 5 LEU 10 GLY 56 -0.30094 6 SER 11 ILE 25 -0.74407 7 SER 11 GLN 55 -0.92240 8 LEU 12 THR 23 -0.48130 9 LEU 12 LEU 54 -0.66021 10 GLY 13 THR 22 -0.37888 11 GLY 13 VAL 53 -0.54179 12 ILE 14 MET 21 -0.40431 13 GLU 15 VAL 20 -0.81272 14 THR 16 GLY 18 -1.34706 15 THR 16 LEU 221 -0.31756 16 GLY 19 ARG 60 -0.68174 17 VAL 20 LYS 59 -0.44454 18 ALA 26 ASN 28 -0.53072 19 PRO 32 ILE 91 -0.35625 20 THR 33 ASP 90 -0.47081 21 LYS 34 PHE 89 -0.45516 22 HIS 35 THR 88 -0.45704 23 SER 36 VAL 87 -0.42910 24 PHE 39 ARG 219 -0.89632 25 THR 41 ARG 80 -0.31893 26 GLU 43 ASN 45 -0.64078 27 GLU 43 PRO 79 -0.70082 28 SER 47 GLY 74 -0.36633 29 ALA 48 LEU 72 -0.41763 30 VAL 49 THR 223 -0.79362 31 SER 50 PHE 70 -0.68370 32 ILE 51 GLN 69 -0.85931 33 HIS 52 GLY 68 -0.64738 34 VAL 53 SER 66 -0.93714 35 LEU 54 LYS 65 -0.58529 36 GLN 55 ASN 64 -0.31208 37 ARG 60 ALA 62 -0.95114 38 ALA 61 ASP 63 -0.85451 39 ILE 85 ALA 101 -0.52090 40 PHE 89 HIS 98 -0.43859 41 ASP 90 LEU 97 -0.69718 42 ILE 91 GLY 95 -0.48256 43 ASP 92 ASP 94 -0.94936 44 ILE 96 ILE 114 -0.35908 45 LEU 97 THR 113 -0.50473 46 HIS 98 ILE 112 -0.55604 47 VAL 99 LYS 111 -0.48799 48 SER 100 GLN 110 -0.51209 49 ALA 101 LYS 108 -0.34891 50 LYS 102 GLY 107 -0.57240 51 ASP 103 ASN 105 -0.68878 52 LYS 115 SER 117 -0.87014 53 LEU 120 GLU 124 -0.42103 54 ASN 121 ASP 123 -1.07062 55 ASN 121 GLU 124 -0.60852 56 GLU 122 GLU 124 -1.52275 57 GLU 122 ILE 125 -0.52121 58 ASP 123 ILE 125 -1.02874 59 ASP 123 GLN 126 -0.45486 60 GLU 124 GLN 126 -1.49672 61 GLU 124 LYS 127 -0.66123 62 ILE 125 LYS 127 -1.57437 63 ILE 125 MET 128 -0.41802 64 GLN 126 MET 128 -1.24755 65 GLN 126 VAL 129 -0.65014 66 LYS 127 VAL 129 -1.51874 67 LYS 127 ARG 130 -0.49939 68 MET 128 ARG 130 -0.76256 69 MET 128 ASP 131 -0.41701 70 VAL 129 ASP 131 -1.07481 71 ARG 130 ALA 132 -0.52968 72 ASP 131 GLU 133 -1.40460 73 ASP 131 ALA 134 -0.43900 74 ALA 132 ALA 134 -0.89176 75 ALA 132 ASN 135 -0.58821 76 GLU 133 ASN 135 -1.49908 77 ASN 135 GLU 137 -1.19972 78 ASN 135 ALA 138 -0.49050 79 ALA 136 ALA 138 -1.11220 80 ALA 136 ASP 139 -0.55748 81 GLU 137 ASP 139 -1.87022 82 GLU 137 ARG 140 -0.66197 83 ALA 138 ARG 140 -1.29010 84 ALA 138 LYS 141 -0.60808 85 ASP 139 LYS 141 -1.16123 86 ASP 139 PHE 142 -0.37485 87 ARG 140 PHE 142 -0.67736 88 ARG 140 GLU 143 -0.45296 89 LYS 141 GLU 143 -1.50664 90 LYS 141 GLU 144 -0.40214 91 PHE 142 GLU 144 -0.83593 92 PHE 142 LEU 145 -0.39609 93 GLU 143 LEU 145 -1.49757 94 GLU 143 VAL 146 -0.41492 95 GLU 144 VAL 146 -0.75056 96 GLU 144 GLN 147 -0.37275 97 LEU 145 GLN 147 -1.15885 98 LEU 145 THR 148 -0.39227 99 VAL 146 THR 148 -0.69762 100 VAL 146 ARG 149 -0.44188 101 GLN 147 ARG 149 -1.21731 102 GLN 147 ASN 150 -0.45679 103 THR 148 ASN 150 -0.89688 104 THR 148 GLN 151 -0.33033 105 ARG 149 GLN 151 -1.47562 106 ARG 149 GLY 152 -0.52086 107 ASN 150 GLY 152 -1.13811 108 ASN 150 ASP 153 -0.36293 109 GLN 151 ASP 153 -1.12947 110 GLN 151 HIS 154 -0.56140 111 GLY 152 HIS 154 -1.81283 112 GLY 152 LEU 155 -0.75657 113 ASP 153 LEU 155 -1.26079 114 ASP 153 LEU 156 -0.53613 115 HIS 154 LEU 156 -1.04516 116 HIS 154 HIS 157 -0.52881 117 LEU 155 HIS 157 -0.95192 118 LEU 155 SER 158 -0.50555 119 LEU 156 SER 158 -0.99208 120 LEU 156 THR 159 -0.54744 121 HIS 157 THR 159 -1.02645 122 SER 158 ARG 160 -0.50087 123 SER 158 LYS 161 -0.34377 124 THR 159 LYS 161 -1.22881 125 THR 159 GLN 162 -0.30218 126 ARG 160 GLN 162 -0.52923 127 LYS 161 VAL 163 -1.33745 128 LYS 161 GLU 164 -0.40603 129 GLN 162 GLU 164 -0.86918 130 GLN 162 GLU 165 -0.33156 131 VAL 163 GLU 165 -1.17925 132 VAL 163 ALA 166 -0.47428 133 GLU 164 ALA 166 -1.33572 134 ALA 166 ASP 168 -1.03025 135 ALA 166 LYS 169 -0.46950 136 GLY 167 LYS 169 -0.70907 137 PRO 171 ASP 173 -1.22342 138 PRO 171 ASP 174 -0.62645 139 ALA 172 ASP 174 -1.33144 140 ALA 172 LYS 175 -0.45571 141 ASP 173 LYS 175 -0.85801 142 ASP 174 THR 176 -0.80617 143 LYS 175 ALA 177 -0.80110 144 LYS 175 ILE 178 -0.40215 145 THR 176 ILE 178 -1.01103 146 THR 176 GLU 179 -0.40186 147 ALA 177 GLU 179 -1.00111 148 ALA 177 SER 180 -0.54323 149 ILE 178 SER 180 -1.38002 150 ILE 178 ALA 181 -0.61927 151 GLU 179 ALA 181 -1.03856 152 GLU 179 LEU 182 -0.39899 153 SER 180 LEU 182 -1.00475 154 SER 180 THR 183 -0.40566 155 ALA 181 THR 183 -1.08153 156 ALA 181 ALA 184 -0.47410 157 LEU 182 ALA 184 -1.13934 158 LEU 182 LEU 185 -0.50515 159 THR 183 LEU 185 -1.19286 160 THR 183 GLU 186 -0.44264 161 ALA 184 GLU 186 -1.08059 162 ALA 184 THR 187 -0.55203 163 LEU 185 THR 187 -1.30121 164 LEU 185 ALA 188 -0.53750 165 GLU 186 ALA 188 -1.06313 166 GLU 186 LEU 189 -0.35211 167 THR 187 LEU 189 -1.08216 168 ALA 188 LYS 190 -0.71479 169 ASP 193 ALA 195 -1.09417 170 ASP 193 ALA 196 -0.42265 171 LYS 194 ALA 196 -1.11464 172 LYS 194 ILE 197 -0.57806 173 ALA 195 ILE 197 -1.36427 174 ALA 195 GLU 198 -0.77440 175 ALA 196 GLU 198 -1.33117 176 ALA 196 ALA 199 -0.38319 177 ILE 197 ALA 199 -0.75769 178 ILE 197 LYS 200 -0.38782 179 GLU 198 LYS 200 -1.06266 180 GLU 198 MET 201 -0.37827 181 ALA 199 MET 201 -0.89479 182 ALA 199 GLN 202 -0.44961 183 LYS 200 GLN 202 -1.83933 184 LYS 200 GLU 203 -0.58540 185 MET 201 GLU 203 -1.13475 186 MET 201 LEU 204 -0.51573 187 GLN 202 LEU 204 -1.44056 188 GLN 202 ALA 205 -0.69809 189 GLU 203 ALA 205 -1.33010 190 GLU 203 GLN 206 -0.38215 191 LEU 204 GLN 206 -0.89707 192 LEU 204 VAL 207 -0.37351 193 ALA 205 VAL 207 -0.68113 194 SER 208 LYS 210 -0.93618 195 SER 208 LEU 211 -0.36816 196 GLN 209 LEU 211 -0.82434 197 GLN 209 MET 212 -0.34742 198 LYS 210 MET 212 -1.22015 199 LYS 210 GLU 213 -0.46726 200 LEU 211 GLU 213 -1.21133 201 LEU 211 ILE 214 -0.64302 202 MET 212 ILE 214 -1.24608 203 MET 212 ALA 215 -0.56613 204 GLU 213 ALA 215 -0.96446 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.376838006350425 1 roznica 0.377648357227971 1 roznica 0.378457037321081 1 roznica 0.379263226454834 1 roznica 0.380066088494230 1 roznica 0.380864769223437 1 roznica 0.381658394466856 1 roznica 0.382446068551391 1 roznica 0.383226873117212 1 roznica 0.383999866356115 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 PRO 79 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 ASN 45 PRO 77 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 SER 106 180 LYS 102 GLY 107 181 LYS 102 LYS 108 182 ASP 103 ASN 105 183 ASP 103 SER 106 184 LYS 104 SER 106 185 ASN 105 GLY 107 186 ILE 114 ALA 116 187 ILE 114 SER 117 188 LYS 115 SER 117 189 ALA 116 SER 118 190 LEU 120 GLU 122 191 LEU 120 ASP 123 192 LEU 120 GLU 124 193 ASN 121 ASP 123 194 ASN 121 GLU 124 195 ASN 121 ILE 125 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 ASP 123 ILE 125 199 ASP 123 GLN 126 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 GLU 137 LYS 141 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 173 300 LEU 170 ASP 174 301 PRO 171 ASP 173 302 PRO 171 ASP 174 303 PRO 171 LYS 175 304 ALA 172 ASP 174 305 ALA 172 LYS 175 306 ASP 173 LYS 175 307 ASP 173 THR 176 308 ASP 174 THR 176 309 ASP 174 ALA 177 310 LYS 175 ALA 177 311 LYS 175 ILE 178 312 THR 176 ILE 178 313 THR 176 GLU 179 314 ALA 177 GLU 179 315 ALA 177 SER 180 316 ALA 177 ALA 181 317 ILE 178 SER 180 318 ILE 178 ALA 181 319 ILE 178 LEU 182 320 GLU 179 ALA 181 321 GLU 179 LEU 182 322 SER 180 LEU 182 323 SER 180 THR 183 324 ALA 181 THR 183 325 ALA 181 ALA 184 326 LEU 182 ALA 184 327 LEU 182 LEU 185 328 THR 183 LEU 185 329 THR 183 GLU 186 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ILE 197 ALA 199 354 ILE 197 LYS 200 355 GLU 198 LYS 200 356 GLU 198 MET 201 357 ALA 199 MET 201 358 ALA 199 GLN 202 359 LYS 200 GLN 202 360 LYS 200 GLU 203 361 LYS 200 LEU 204 362 MET 201 GLU 203 363 MET 201 LEU 204 364 MET 201 ALA 205 365 GLN 202 LEU 204 366 GLN 202 ALA 205 367 GLU 203 ALA 205 368 GLU 203 GLN 206 369 LEU 204 GLN 206 370 LEU 204 VAL 207 371 ALA 205 VAL 207 372 ALA 205 SER 208 373 GLN 206 SER 208 374 VAL 207 GLN 209 375 SER 208 LYS 210 376 SER 208 LEU 211 377 GLN 209 LEU 211 378 GLN 209 MET 212 379 LYS 210 MET 212 380 LYS 210 GLU 213 381 LYS 210 ILE 214 382 LEU 211 GLU 213 383 LEU 211 ILE 214 384 LEU 211 ALA 215 385 MET 212 ILE 214 386 MET 212 ALA 215 387 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.299695680136 VDW energy between peptide-group centers: -388.406175584597 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.60040 2 VAL 7 ASN 28 -0.61432 3 VAL 7 THR 29 -0.60047 4 PRO 9 LYS 27 -0.38571 5 LEU 10 ALA 26 -0.45814 6 LEU 10 GLN 55 -0.49005 7 SER 11 ILE 25 -0.74222 8 SER 11 GLN 55 -0.92297 9 LEU 12 THR 23 -0.48078 10 LEU 12 LEU 24 -0.37486 11 LEU 12 LEU 54 -0.65924 12 GLY 13 MET 21 -0.30598 13 GLY 13 THR 22 -0.38847 14 GLY 13 VAL 53 -0.54374 15 ILE 14 MET 21 -0.40921 16 GLU 15 GLY 19 -0.48351 17 GLU 15 VAL 20 -0.79733 18 THR 16 GLY 18 -1.33647 19 THR 16 LEU 221 -0.32082 20 GLY 19 ARG 60 -0.68020 21 VAL 20 LYS 59 -0.44941 22 VAL 20 ARG 60 -0.62592 23 ALA 26 ASN 28 -0.53217 24 PRO 32 ILE 91 -0.35253 25 THR 33 ASP 90 -0.46762 26 LYS 34 THR 88 -0.32376 27 LYS 34 PHE 89 -0.44960 28 HIS 35 THR 88 -0.45164 29 SER 36 VAL 87 -0.43265 30 PHE 39 ARG 219 -0.89534 31 THR 41 ARG 80 -0.31846 32 ALA 42 ARG 80 -0.32238 33 GLU 43 ASN 45 -0.63404 34 GLU 43 PRO 79 -0.76187 35 SER 47 ASP 73 -0.31907 36 SER 47 GLY 74 -0.37176 37 ALA 48 LEU 72 -0.42219 38 VAL 49 THR 223 -0.79812 39 SER 50 PHE 70 -0.67679 40 ILE 51 GLN 69 -0.85274 41 HIS 52 GLY 68 -0.64520 42 VAL 53 SER 66 -0.92979 43 LEU 54 ASN 64 -0.34156 44 LEU 54 LYS 65 -0.58104 45 GLN 55 ASN 64 -0.31362 46 ARG 60 ALA 62 -0.94936 47 ALA 61 ASP 63 -0.84955 48 ILE 85 ALA 101 -0.51536 49 ILE 85 LYS 102 -0.32493 50 PHE 89 HIS 98 -0.43866 51 ASP 90 LEU 97 -0.69962 52 ILE 91 GLY 95 -0.48536 53 ILE 91 ILE 96 -0.42911 54 ASP 92 ASP 94 -0.95175 55 ILE 96 ILE 114 -0.35668 56 LEU 97 THR 113 -0.50630 57 HIS 98 ILE 112 -0.55306 58 VAL 99 LYS 111 -0.48954 59 SER 100 GLU 109 -0.42137 60 SER 100 GLN 110 -0.51580 61 ALA 101 LYS 108 -0.34518 62 ALA 101 GLU 109 -0.30361 63 LYS 102 GLY 107 -0.56434 64 ASP 103 ASN 105 -0.70064 65 LYS 115 SER 117 -0.87835 66 LEU 120 GLU 124 -0.43494 67 ASN 121 ASP 123 -1.08788 68 ASN 121 GLU 124 -0.65408 69 GLU 122 GLU 124 -1.64737 70 GLU 122 ILE 125 -0.53277 71 ASP 123 ILE 125 -0.99030 72 ASP 123 GLN 126 -0.43679 73 GLU 124 GLN 126 -1.40433 74 GLU 124 LYS 127 -0.65920 75 ILE 125 LYS 127 -1.64945 76 ILE 125 MET 128 -0.42241 77 GLN 126 MET 128 -1.29744 78 GLN 126 VAL 129 -0.66570 79 LYS 127 VAL 129 -1.45224 80 LYS 127 ARG 130 -0.48359 81 MET 128 ARG 130 -0.74143 82 MET 128 ASP 131 -0.41484 83 VAL 129 ASP 131 -1.09180 84 ARG 130 ALA 132 -0.50699 85 ASP 131 GLU 133 -1.32447 86 ASP 131 ALA 134 -0.42562 87 ALA 132 ALA 134 -0.86994 88 ALA 132 ASN 135 -0.62430 89 GLU 133 ASN 135 -1.68062 90 ASN 135 GLU 137 -1.13554 91 ASN 135 ALA 138 -0.47590 92 ALA 136 ALA 138 -1.10486 93 ALA 136 ASP 139 -0.56407 94 GLU 137 ASP 139 -1.99228 95 GLU 137 ARG 140 -0.68805 96 ALA 138 ARG 140 -1.26885 97 ALA 138 LYS 141 -0.61409 98 ASP 139 LYS 141 -1.16583 99 ASP 139 PHE 142 -0.35984 100 ARG 140 PHE 142 -0.65329 101 ARG 140 GLU 143 -0.44206 102 LYS 141 GLU 143 -1.47711 103 LYS 141 GLU 144 -0.40301 104 PHE 142 GLU 144 -0.84770 105 PHE 142 LEU 145 -0.40225 106 GLU 143 LEU 145 -1.59479 107 GLU 143 VAL 146 -0.42439 108 GLU 144 VAL 146 -0.73208 109 GLU 144 GLN 147 -0.37426 110 LEU 145 GLN 147 -1.17970 111 LEU 145 THR 148 -0.38264 112 VAL 146 THR 148 -0.68648 113 VAL 146 ARG 149 -0.43079 114 GLN 147 ARG 149 -1.17583 115 GLN 147 ASN 150 -0.44919 116 THR 148 ASN 150 -0.89518 117 THR 148 GLN 151 -0.32847 118 ARG 149 GLN 151 -1.55740 119 ARG 149 GLY 152 -0.53876 120 ASN 150 GLY 152 -1.13702 121 ASN 150 ASP 153 -0.35928 122 GLN 151 ASP 153 -1.11411 123 GLN 151 HIS 154 -0.55786 124 GLY 152 HIS 154 -1.82149 125 GLY 152 LEU 155 -0.75882 126 ASP 153 LEU 155 -1.26819 127 ASP 153 LEU 156 -0.53860 128 HIS 154 LEU 156 -1.04054 129 HIS 154 HIS 157 -0.52622 130 LEU 155 HIS 157 -0.94730 131 LEU 155 SER 158 -0.50279 132 LEU 156 SER 158 -0.99372 133 LEU 156 THR 159 -0.55870 134 HIS 157 THR 159 -1.02672 135 SER 158 LYS 161 -0.32769 136 THR 159 LYS 161 -1.19467 137 THR 159 GLN 162 -0.30299 138 ARG 160 GLN 162 -0.52823 139 LYS 161 VAL 163 -1.42544 140 LYS 161 GLU 164 -0.41135 141 GLN 162 GLU 164 -0.81440 142 GLN 162 GLU 165 -0.32022 143 VAL 163 GLU 165 -1.14561 144 VAL 163 ALA 166 -0.47147 145 GLU 164 ALA 166 -1.38580 146 ALA 166 ASP 168 -1.03594 147 ALA 166 LYS 169 -0.47645 148 GLY 167 LYS 169 -0.71663 149 PRO 171 ASP 173 -1.23530 150 PRO 171 ASP 174 -0.63081 151 ALA 172 ASP 174 -1.32873 152 ALA 172 LYS 175 -0.45353 153 ASP 173 LYS 175 -0.85354 154 ASP 174 THR 176 -0.80445 155 LYS 175 ALA 177 -0.79918 156 LYS 175 ILE 178 -0.40277 157 THR 176 ILE 178 -1.01793 158 THR 176 GLU 179 -0.40539 159 ALA 177 GLU 179 -1.00286 160 ALA 177 SER 180 -0.54777 161 ILE 178 SER 180 -1.39745 162 ILE 178 ALA 181 -0.61849 163 GLU 179 ALA 181 -1.02657 164 GLU 179 LEU 182 -0.39676 165 SER 180 LEU 182 -1.00546 166 SER 180 THR 183 -0.40530 167 ALA 181 THR 183 -1.09193 168 ALA 181 ALA 184 -0.47642 169 LEU 182 ALA 184 -1.13817 170 LEU 182 LEU 185 -0.50605 171 THR 183 LEU 185 -1.19994 172 THR 183 GLU 186 -0.44679 173 ALA 184 GLU 186 -1.09306 174 ALA 184 THR 187 -0.55359 175 LEU 185 THR 187 -1.29483 176 LEU 185 ALA 188 -0.53761 177 GLU 186 ALA 188 -1.06398 178 GLU 186 LEU 189 -0.35199 179 THR 187 LEU 189 -1.08428 180 ALA 188 LYS 190 -0.72056 181 ASP 193 ALA 195 -1.09394 182 ASP 193 ALA 196 -0.41955 183 LYS 194 ALA 196 -1.09617 184 LYS 194 ILE 197 -0.57558 185 ALA 195 ILE 197 -1.37016 186 ALA 195 GLU 198 -0.78730 187 ALA 196 GLU 198 -1.34456 188 ALA 196 ALA 199 -0.38793 189 ILE 197 ALA 199 -0.76205 190 ILE 197 LYS 200 -0.38234 191 GLU 198 LYS 200 -1.02038 192 GLU 198 MET 201 -0.37078 193 ALA 199 MET 201 -0.90313 194 ALA 199 GLN 202 -0.44649 195 LYS 200 GLN 202 -1.85561 196 LYS 200 GLU 203 -0.59295 197 MET 201 GLU 203 -1.15080 198 MET 201 LEU 204 -0.51765 199 GLN 202 LEU 204 -1.44424 200 GLN 202 ALA 205 -0.69800 201 GLU 203 ALA 205 -1.32879 202 GLU 203 GLN 206 -0.38269 203 LEU 204 GLN 206 -0.90427 204 LEU 204 VAL 207 -0.37128 205 ALA 205 VAL 207 -0.67660 206 SER 208 LYS 210 -0.94303 207 SER 208 LEU 211 -0.36911 208 GLN 209 LEU 211 -0.82392 209 GLN 209 MET 212 -0.34648 210 LYS 210 MET 212 -1.21484 211 LYS 210 GLU 213 -0.46914 212 LEU 211 GLU 213 -1.22694 213 LEU 211 ILE 214 -0.65461 214 MET 212 ILE 214 -1.26060 215 MET 212 ALA 215 -0.56959 216 GLU 213 ALA 215 -0.95926 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.60040 2 VAL 7 ASN 28 -0.61432 3 PRO 9 LYS 27 -0.38571 4 LEU 10 ALA 26 -0.45814 5 SER 11 ILE 25 -0.74222 6 SER 11 GLN 55 -0.92297 7 LEU 12 THR 23 -0.48078 8 LEU 12 LEU 54 -0.65924 9 GLY 13 THR 22 -0.38847 10 GLY 13 VAL 53 -0.54374 11 ILE 14 MET 21 -0.40921 12 GLU 15 VAL 20 -0.79733 13 THR 16 GLY 18 -1.33647 14 THR 16 LEU 221 -0.32082 15 GLY 19 ARG 60 -0.68020 16 VAL 20 LYS 59 -0.44941 17 ALA 26 ASN 28 -0.53217 18 PRO 32 ILE 91 -0.35253 19 THR 33 ASP 90 -0.46762 20 LYS 34 PHE 89 -0.44960 21 HIS 35 THR 88 -0.45164 22 SER 36 VAL 87 -0.43265 23 PHE 39 ARG 219 -0.89534 24 ALA 42 ARG 80 -0.32238 25 GLU 43 ASN 45 -0.63404 26 GLU 43 PRO 79 -0.76187 27 SER 47 GLY 74 -0.37176 28 ALA 48 LEU 72 -0.42219 29 VAL 49 THR 223 -0.79812 30 SER 50 PHE 70 -0.67679 31 ILE 51 GLN 69 -0.85274 32 HIS 52 GLY 68 -0.64520 33 VAL 53 SER 66 -0.92979 34 LEU 54 LYS 65 -0.58104 35 GLN 55 ASN 64 -0.31362 36 ARG 60 ALA 62 -0.94936 37 ALA 61 ASP 63 -0.84955 38 ILE 85 ALA 101 -0.51536 39 PHE 89 HIS 98 -0.43866 40 ASP 90 LEU 97 -0.69962 41 ILE 91 GLY 95 -0.48536 42 ASP 92 ASP 94 -0.95175 43 ILE 96 ILE 114 -0.35668 44 LEU 97 THR 113 -0.50630 45 HIS 98 ILE 112 -0.55306 46 VAL 99 LYS 111 -0.48954 47 SER 100 GLN 110 -0.51580 48 ALA 101 LYS 108 -0.34518 49 LYS 102 GLY 107 -0.56434 50 ASP 103 ASN 105 -0.70064 51 LYS 115 SER 117 -0.87835 52 LEU 120 GLU 124 -0.43494 53 ASN 121 ASP 123 -1.08788 54 ASN 121 GLU 124 -0.65408 55 GLU 122 GLU 124 -1.64737 56 GLU 122 ILE 125 -0.53277 57 ASP 123 ILE 125 -0.99030 58 ASP 123 GLN 126 -0.43679 59 GLU 124 GLN 126 -1.40433 60 GLU 124 LYS 127 -0.65920 61 ILE 125 LYS 127 -1.64945 62 ILE 125 MET 128 -0.42241 63 GLN 126 MET 128 -1.29744 64 GLN 126 VAL 129 -0.66570 65 LYS 127 VAL 129 -1.45224 66 LYS 127 ARG 130 -0.48359 67 MET 128 ARG 130 -0.74143 68 MET 128 ASP 131 -0.41484 69 VAL 129 ASP 131 -1.09180 70 ARG 130 ALA 132 -0.50699 71 ASP 131 GLU 133 -1.32447 72 ASP 131 ALA 134 -0.42562 73 ALA 132 ALA 134 -0.86994 74 ALA 132 ASN 135 -0.62430 75 GLU 133 ASN 135 -1.68062 76 ASN 135 GLU 137 -1.13554 77 ASN 135 ALA 138 -0.47590 78 ALA 136 ALA 138 -1.10486 79 ALA 136 ASP 139 -0.56407 80 GLU 137 ASP 139 -1.99228 81 GLU 137 ARG 140 -0.68805 82 ALA 138 ARG 140 -1.26885 83 ALA 138 LYS 141 -0.61409 84 ASP 139 LYS 141 -1.16583 85 ASP 139 PHE 142 -0.35984 86 ARG 140 PHE 142 -0.65329 87 ARG 140 GLU 143 -0.44206 88 LYS 141 GLU 143 -1.47711 89 LYS 141 GLU 144 -0.40301 90 PHE 142 GLU 144 -0.84770 91 PHE 142 LEU 145 -0.40225 92 GLU 143 LEU 145 -1.59479 93 GLU 143 VAL 146 -0.42439 94 GLU 144 VAL 146 -0.73208 95 GLU 144 GLN 147 -0.37426 96 LEU 145 GLN 147 -1.17970 97 LEU 145 THR 148 -0.38264 98 VAL 146 THR 148 -0.68648 99 VAL 146 ARG 149 -0.43079 100 GLN 147 ARG 149 -1.17583 101 GLN 147 ASN 150 -0.44919 102 THR 148 ASN 150 -0.89518 103 THR 148 GLN 151 -0.32847 104 ARG 149 GLN 151 -1.55740 105 ARG 149 GLY 152 -0.53876 106 ASN 150 GLY 152 -1.13702 107 ASN 150 ASP 153 -0.35928 108 GLN 151 ASP 153 -1.11411 109 GLN 151 HIS 154 -0.55786 110 GLY 152 HIS 154 -1.82149 111 GLY 152 LEU 155 -0.75882 112 ASP 153 LEU 155 -1.26819 113 ASP 153 LEU 156 -0.53860 114 HIS 154 LEU 156 -1.04054 115 HIS 154 HIS 157 -0.52622 116 LEU 155 HIS 157 -0.94730 117 LEU 155 SER 158 -0.50279 118 LEU 156 SER 158 -0.99372 119 LEU 156 THR 159 -0.55870 120 HIS 157 THR 159 -1.02672 121 SER 158 LYS 161 -0.32769 122 THR 159 LYS 161 -1.19467 123 THR 159 GLN 162 -0.30299 124 ARG 160 GLN 162 -0.52823 125 LYS 161 VAL 163 -1.42544 126 LYS 161 GLU 164 -0.41135 127 GLN 162 GLU 164 -0.81440 128 GLN 162 GLU 165 -0.32022 129 VAL 163 GLU 165 -1.14561 130 VAL 163 ALA 166 -0.47147 131 GLU 164 ALA 166 -1.38580 132 ALA 166 ASP 168 -1.03594 133 ALA 166 LYS 169 -0.47645 134 GLY 167 LYS 169 -0.71663 135 PRO 171 ASP 173 -1.23530 136 PRO 171 ASP 174 -0.63081 137 ALA 172 ASP 174 -1.32873 138 ALA 172 LYS 175 -0.45353 139 ASP 173 LYS 175 -0.85354 140 ASP 174 THR 176 -0.80445 141 LYS 175 ALA 177 -0.79918 142 LYS 175 ILE 178 -0.40277 143 THR 176 ILE 178 -1.01793 144 THR 176 GLU 179 -0.40539 145 ALA 177 GLU 179 -1.00286 146 ALA 177 SER 180 -0.54777 147 ILE 178 SER 180 -1.39745 148 ILE 178 ALA 181 -0.61849 149 GLU 179 ALA 181 -1.02657 150 GLU 179 LEU 182 -0.39676 151 SER 180 LEU 182 -1.00546 152 SER 180 THR 183 -0.40530 153 ALA 181 THR 183 -1.09193 154 ALA 181 ALA 184 -0.47642 155 LEU 182 ALA 184 -1.13817 156 LEU 182 LEU 185 -0.50605 157 THR 183 LEU 185 -1.19994 158 THR 183 GLU 186 -0.44679 159 ALA 184 GLU 186 -1.09306 160 ALA 184 THR 187 -0.55359 161 LEU 185 THR 187 -1.29483 162 LEU 185 ALA 188 -0.53761 163 GLU 186 ALA 188 -1.06398 164 GLU 186 LEU 189 -0.35199 165 THR 187 LEU 189 -1.08428 166 ALA 188 LYS 190 -0.72056 167 ASP 193 ALA 195 -1.09394 168 ASP 193 ALA 196 -0.41955 169 LYS 194 ALA 196 -1.09617 170 LYS 194 ILE 197 -0.57558 171 ALA 195 ILE 197 -1.37016 172 ALA 195 GLU 198 -0.78730 173 ALA 196 GLU 198 -1.34456 174 ALA 196 ALA 199 -0.38793 175 ILE 197 ALA 199 -0.76205 176 ILE 197 LYS 200 -0.38234 177 GLU 198 LYS 200 -1.02038 178 GLU 198 MET 201 -0.37078 179 ALA 199 MET 201 -0.90313 180 ALA 199 GLN 202 -0.44649 181 LYS 200 GLN 202 -1.85561 182 LYS 200 GLU 203 -0.59295 183 MET 201 GLU 203 -1.15080 184 MET 201 LEU 204 -0.51765 185 GLN 202 LEU 204 -1.44424 186 GLN 202 ALA 205 -0.69800 187 GLU 203 ALA 205 -1.32879 188 GLU 203 GLN 206 -0.38269 189 LEU 204 GLN 206 -0.90427 190 LEU 204 VAL 207 -0.37128 191 ALA 205 VAL 207 -0.67660 192 SER 208 LYS 210 -0.94303 193 SER 208 LEU 211 -0.36911 194 GLN 209 LEU 211 -0.82392 195 GLN 209 MET 212 -0.34648 196 LYS 210 MET 212 -1.21484 197 LYS 210 GLU 213 -0.46914 198 LEU 211 GLU 213 -1.22694 199 LEU 211 ILE 214 -0.65461 200 MET 212 ILE 214 -1.26060 201 MET 212 ALA 215 -0.56959 202 GLU 213 ALA 215 -0.95926 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.384764068441649 1 roznica 0.385518504626480 1 roznica 0.386262162857268 1 roznica 0.386994009306032 1 roznica 0.387712990061471 1 roznica 0.388418033342642 1 roznica 0.389108052207069 1 roznica 0.389781947746896 1 roznica 0.390438612736001 1 roznica 0.391076935694266 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 PRO 79 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 ASN 45 PRO 77 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 SER 106 180 LYS 102 GLY 107 181 LYS 102 LYS 108 182 ASP 103 ASN 105 183 ASP 103 SER 106 184 LYS 104 SER 106 185 ASN 105 GLY 107 186 ILE 114 ALA 116 187 ILE 114 SER 117 188 LYS 115 SER 117 189 ALA 116 SER 118 190 LEU 120 GLU 122 191 LEU 120 ASP 123 192 LEU 120 GLU 124 193 ASN 121 ASP 123 194 ASN 121 GLU 124 195 ASN 121 ILE 125 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 ASP 123 ILE 125 199 ASP 123 GLN 126 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 GLU 137 LYS 141 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 173 300 LEU 170 ASP 174 301 PRO 171 ASP 173 302 PRO 171 ASP 174 303 PRO 171 LYS 175 304 ALA 172 ASP 174 305 ALA 172 LYS 175 306 ASP 173 LYS 175 307 ASP 173 THR 176 308 ASP 174 THR 176 309 ASP 174 ALA 177 310 LYS 175 ALA 177 311 LYS 175 ILE 178 312 THR 176 ILE 178 313 THR 176 GLU 179 314 ALA 177 GLU 179 315 ALA 177 SER 180 316 ALA 177 ALA 181 317 ILE 178 SER 180 318 ILE 178 ALA 181 319 ILE 178 LEU 182 320 GLU 179 ALA 181 321 GLU 179 LEU 182 322 SER 180 LEU 182 323 SER 180 THR 183 324 ALA 181 THR 183 325 ALA 181 ALA 184 326 LEU 182 ALA 184 327 LEU 182 LEU 185 328 THR 183 LEU 185 329 THR 183 GLU 186 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ILE 197 ALA 199 354 ILE 197 LYS 200 355 GLU 198 LYS 200 356 GLU 198 MET 201 357 ALA 199 MET 201 358 ALA 199 GLN 202 359 LYS 200 GLN 202 360 LYS 200 GLU 203 361 LYS 200 LEU 204 362 MET 201 GLU 203 363 MET 201 LEU 204 364 MET 201 ALA 205 365 GLN 202 LEU 204 366 GLN 202 ALA 205 367 GLU 203 ALA 205 368 GLU 203 GLN 206 369 LEU 204 GLN 206 370 LEU 204 VAL 207 371 ALA 205 VAL 207 372 ALA 205 SER 208 373 GLN 206 SER 208 374 VAL 207 GLN 209 375 SER 208 LYS 210 376 SER 208 LEU 211 377 GLN 209 LEU 211 378 GLN 209 MET 212 379 LYS 210 MET 212 380 LYS 210 GLU 213 381 LYS 210 ILE 214 382 LEU 211 GLU 213 383 LEU 211 ILE 214 384 LEU 211 ALA 215 385 MET 212 ILE 214 386 MET 212 ALA 215 387 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.666373347277 VDW energy between peptide-group centers: -385.566637844084 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.59246 2 VAL 7 ASN 28 -0.60719 3 VAL 7 THR 29 -0.59517 4 PRO 9 LYS 27 -0.38283 5 LEU 10 ALA 26 -0.46201 6 LEU 10 GLN 55 -0.48774 7 SER 11 ILE 25 -0.73886 8 SER 11 GLN 55 -0.92336 9 LEU 12 THR 23 -0.48001 10 LEU 12 LEU 24 -0.37539 11 LEU 12 LEU 54 -0.65976 12 GLY 13 MET 21 -0.31129 13 GLY 13 THR 22 -0.39842 14 GLY 13 VAL 53 -0.54656 15 ILE 14 MET 21 -0.41263 16 GLU 15 GLY 19 -0.48292 17 GLU 15 VAL 20 -0.78668 18 THR 16 GLY 18 -1.32205 19 THR 16 LEU 221 -0.32411 20 GLY 19 ARG 60 -0.67705 21 VAL 20 LYS 59 -0.45300 22 VAL 20 ARG 60 -0.62101 23 ALA 26 ASN 28 -0.53204 24 PRO 32 ILE 91 -0.34940 25 THR 33 ASP 90 -0.46454 26 LYS 34 THR 88 -0.31977 27 LYS 34 PHE 89 -0.44438 28 HIS 35 THR 88 -0.44751 29 SER 36 VAL 87 -0.43693 30 PHE 39 ARG 219 -0.89354 31 THR 41 ARG 80 -0.31806 32 THR 41 LEU 220 -0.30628 33 ALA 42 ARG 80 -0.33788 34 GLU 43 ASN 45 -0.63311 35 GLU 43 PRO 79 -0.81187 36 ASP 44 ALA 78 -0.30065 37 SER 47 ASP 73 -0.31926 38 SER 47 GLY 74 -0.37559 39 ALA 48 LEU 72 -0.42767 40 VAL 49 THR 223 -0.80175 41 SER 50 PHE 70 -0.67297 42 ILE 51 GLN 69 -0.84790 43 HIS 52 GLY 68 -0.64123 44 VAL 53 SER 66 -0.92072 45 LEU 54 ASN 64 -0.33914 46 LEU 54 LYS 65 -0.57620 47 GLN 55 ASN 64 -0.31477 48 ARG 60 ALA 62 -0.94872 49 ALA 61 ASP 63 -0.84599 50 ILE 85 ALA 101 -0.50999 51 ILE 85 LYS 102 -0.32283 52 GLU 86 ALA 101 -0.30196 53 PHE 89 HIS 98 -0.43773 54 ASP 90 LEU 97 -0.70190 55 ILE 91 GLY 95 -0.48750 56 ILE 91 ILE 96 -0.42852 57 ASP 92 ASP 94 -0.95375 58 ILE 96 ILE 114 -0.35492 59 LEU 97 THR 113 -0.50829 60 HIS 98 ILE 112 -0.54955 61 VAL 99 LYS 111 -0.49046 62 SER 100 GLU 109 -0.42285 63 SER 100 GLN 110 -0.52080 64 ALA 101 LYS 108 -0.34219 65 ALA 101 GLU 109 -0.30576 66 LYS 102 GLY 107 -0.55582 67 ASP 103 ASN 105 -0.71400 68 LYS 115 SER 117 -0.88514 69 LEU 120 GLU 124 -0.44791 70 ASN 121 ASP 123 -1.09975 71 ASN 121 GLU 124 -0.69452 72 GLU 122 GLU 124 -1.75470 73 GLU 122 ILE 125 -0.54276 74 ASP 123 ILE 125 -0.96200 75 ASP 123 GLN 126 -0.42202 76 GLU 124 GLN 126 -1.31927 77 GLU 124 LYS 127 -0.65743 78 ILE 125 LYS 127 -1.71820 79 ILE 125 MET 128 -0.42465 80 GLN 126 MET 128 -1.33575 81 GLN 126 VAL 129 -0.67738 82 LYS 127 VAL 129 -1.38192 83 LYS 127 ARG 130 -0.46865 84 MET 128 ARG 130 -0.72343 85 MET 128 ASP 131 -0.41321 86 VAL 129 ASP 131 -1.10307 87 ASP 131 GLU 133 -1.25048 88 ASP 131 ALA 134 -0.41274 89 ALA 132 ALA 134 -0.84811 90 ALA 132 ASN 135 -0.65459 91 GLU 133 ASN 135 -1.84801 92 ASN 135 GLU 137 -1.08427 93 ASN 135 ALA 138 -0.46456 94 ALA 136 ALA 138 -1.09592 95 ALA 136 ASP 139 -0.56842 96 GLU 137 ASP 139 -2.09867 97 GLU 137 ARG 140 -0.70908 98 ALA 138 ARG 140 -1.25195 99 ALA 138 LYS 141 -0.62062 100 ASP 139 LYS 141 -1.17161 101 ASP 139 PHE 142 -0.34925 102 ARG 140 PHE 142 -0.63762 103 ARG 140 GLU 143 -0.43317 104 LYS 141 GLU 143 -1.44333 105 LYS 141 GLU 144 -0.40350 106 PHE 142 GLU 144 -0.85598 107 PHE 142 LEU 145 -0.40643 108 GLU 143 LEU 145 -1.68754 109 GLU 143 VAL 146 -0.43243 110 GLU 144 VAL 146 -0.71464 111 GLU 144 GLN 147 -0.37572 112 LEU 145 GLN 147 -1.19824 113 LEU 145 THR 148 -0.37406 114 VAL 146 THR 148 -0.67815 115 VAL 146 ARG 149 -0.42070 116 GLN 147 ARG 149 -1.13238 117 GLN 147 ASN 150 -0.44123 118 THR 148 ASN 150 -0.89118 119 THR 148 GLN 151 -0.32608 120 ARG 149 GLN 151 -1.64029 121 ARG 149 GLY 152 -0.55533 122 ASN 150 GLY 152 -1.13259 123 ASN 150 ASP 153 -0.35572 124 GLN 151 ASP 153 -1.10259 125 GLN 151 HIS 154 -0.55457 126 GLY 152 HIS 154 -1.83384 127 GLY 152 LEU 155 -0.76112 128 ASP 153 LEU 155 -1.27434 129 ASP 153 LEU 156 -0.54141 130 HIS 154 LEU 156 -1.03801 131 HIS 154 HIS 157 -0.52459 132 LEU 155 HIS 157 -0.94582 133 LEU 155 SER 158 -0.50008 134 LEU 156 SER 158 -0.99242 135 LEU 156 THR 159 -0.56639 136 HIS 157 THR 159 -1.02455 137 SER 158 LYS 161 -0.31510 138 THR 159 LYS 161 -1.16281 139 THR 159 GLN 162 -0.30433 140 ARG 160 GLN 162 -0.52623 141 LYS 161 VAL 163 -1.51679 142 LYS 161 GLU 164 -0.41630 143 GLN 162 GLU 164 -0.76111 144 GLN 162 GLU 165 -0.31041 145 VAL 163 GLU 165 -1.11623 146 VAL 163 ALA 166 -0.46798 147 GLU 164 ALA 166 -1.41861 148 ALA 166 ASP 168 -1.04268 149 ALA 166 LYS 169 -0.48454 150 GLY 167 LYS 169 -0.72358 151 PRO 171 ASP 173 -1.24233 152 PRO 171 ASP 174 -0.63505 153 ALA 172 ASP 174 -1.33145 154 ALA 172 LYS 175 -0.45253 155 ASP 173 LYS 175 -0.85023 156 ASP 174 THR 176 -0.80119 157 LYS 175 ALA 177 -0.79847 158 LYS 175 ILE 178 -0.40399 159 THR 176 ILE 178 -1.02741 160 THR 176 GLU 179 -0.40849 161 ALA 177 GLU 179 -1.00455 162 ALA 177 SER 180 -0.55207 163 ILE 178 SER 180 -1.41340 164 ILE 178 ALA 181 -0.61736 165 GLU 179 ALA 181 -1.01950 166 GLU 179 LEU 182 -0.39538 167 SER 180 LEU 182 -1.00442 168 SER 180 THR 183 -0.40543 169 ALA 181 THR 183 -1.10366 170 ALA 181 ALA 184 -0.47876 171 LEU 182 ALA 184 -1.13942 172 LEU 182 LEU 185 -0.50665 173 THR 183 LEU 185 -1.20313 174 THR 183 GLU 186 -0.45037 175 ALA 184 GLU 186 -1.10755 176 ALA 184 THR 187 -0.55705 177 LEU 185 THR 187 -1.29560 178 LEU 185 ALA 188 -0.53922 179 GLU 186 ALA 188 -1.06577 180 GLU 186 LEU 189 -0.35183 181 THR 187 LEU 189 -1.08350 182 ALA 188 LYS 190 -0.72472 183 ASP 193 ALA 195 -1.09130 184 ASP 193 ALA 196 -0.41696 185 LYS 194 ALA 196 -1.08350 186 LYS 194 ILE 197 -0.57344 187 ALA 195 ILE 197 -1.37731 188 ALA 195 GLU 198 -0.80010 189 ALA 196 GLU 198 -1.35730 190 ALA 196 ALA 199 -0.39385 191 ILE 197 ALA 199 -0.77117 192 ILE 197 LYS 200 -0.37768 193 GLU 198 LYS 200 -0.98125 194 GLU 198 MET 201 -0.36375 195 ALA 199 MET 201 -0.91176 196 ALA 199 GLN 202 -0.44234 197 LYS 200 GLN 202 -1.87327 198 LYS 200 GLU 203 -0.59986 199 MET 201 GLU 203 -1.16830 200 MET 201 LEU 204 -0.52095 201 GLN 202 LEU 204 -1.45184 202 GLN 202 ALA 205 -0.69850 203 GLU 203 ALA 205 -1.32640 204 GLU 203 GLN 206 -0.38310 205 LEU 204 GLN 206 -0.91012 206 LEU 204 VAL 207 -0.36869 207 ALA 205 VAL 207 -0.67283 208 SER 208 LYS 210 -0.94853 209 SER 208 LEU 211 -0.37026 210 GLN 209 LEU 211 -0.82555 211 GLN 209 MET 212 -0.34620 212 LYS 210 MET 212 -1.20773 213 LYS 210 GLU 213 -0.47055 214 LEU 211 GLU 213 -1.24007 215 LEU 211 ILE 214 -0.66481 216 MET 212 ILE 214 -1.27146 217 MET 212 ALA 215 -0.57338 218 GLU 213 ALA 215 -0.95780 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.59246 2 VAL 7 ASN 28 -0.60719 3 PRO 9 LYS 27 -0.38283 4 LEU 10 ALA 26 -0.46201 5 SER 11 ILE 25 -0.73886 6 SER 11 GLN 55 -0.92336 7 LEU 12 THR 23 -0.48001 8 LEU 12 LEU 54 -0.65976 9 GLY 13 THR 22 -0.39842 10 GLY 13 VAL 53 -0.54656 11 ILE 14 MET 21 -0.41263 12 GLU 15 VAL 20 -0.78668 13 THR 16 GLY 18 -1.32205 14 THR 16 LEU 221 -0.32411 15 GLY 19 ARG 60 -0.67705 16 VAL 20 LYS 59 -0.45300 17 ALA 26 ASN 28 -0.53204 18 PRO 32 ILE 91 -0.34940 19 THR 33 ASP 90 -0.46454 20 LYS 34 PHE 89 -0.44438 21 HIS 35 THR 88 -0.44751 22 SER 36 VAL 87 -0.43693 23 PHE 39 ARG 219 -0.89354 24 THR 41 LEU 220 -0.30628 25 ALA 42 ARG 80 -0.33788 26 GLU 43 ASN 45 -0.63311 27 GLU 43 PRO 79 -0.81187 28 ASP 44 ALA 78 -0.30065 29 SER 47 GLY 74 -0.37559 30 ALA 48 LEU 72 -0.42767 31 VAL 49 THR 223 -0.80175 32 SER 50 PHE 70 -0.67297 33 ILE 51 GLN 69 -0.84790 34 HIS 52 GLY 68 -0.64123 35 VAL 53 SER 66 -0.92072 36 LEU 54 LYS 65 -0.57620 37 GLN 55 ASN 64 -0.31477 38 ARG 60 ALA 62 -0.94872 39 ALA 61 ASP 63 -0.84599 40 ILE 85 ALA 101 -0.50999 41 PHE 89 HIS 98 -0.43773 42 ASP 90 LEU 97 -0.70190 43 ILE 91 GLY 95 -0.48750 44 ASP 92 ASP 94 -0.95375 45 ILE 96 ILE 114 -0.35492 46 LEU 97 THR 113 -0.50829 47 HIS 98 ILE 112 -0.54955 48 VAL 99 LYS 111 -0.49046 49 SER 100 GLN 110 -0.52080 50 ALA 101 LYS 108 -0.34219 51 LYS 102 GLY 107 -0.55582 52 ASP 103 ASN 105 -0.71400 53 LYS 115 SER 117 -0.88514 54 LEU 120 GLU 124 -0.44791 55 ASN 121 ASP 123 -1.09975 56 ASN 121 GLU 124 -0.69452 57 GLU 122 GLU 124 -1.75470 58 GLU 122 ILE 125 -0.54276 59 ASP 123 ILE 125 -0.96200 60 ASP 123 GLN 126 -0.42202 61 GLU 124 GLN 126 -1.31927 62 GLU 124 LYS 127 -0.65743 63 ILE 125 LYS 127 -1.71820 64 ILE 125 MET 128 -0.42465 65 GLN 126 MET 128 -1.33575 66 GLN 126 VAL 129 -0.67738 67 LYS 127 VAL 129 -1.38192 68 LYS 127 ARG 130 -0.46865 69 MET 128 ARG 130 -0.72343 70 MET 128 ASP 131 -0.41321 71 VAL 129 ASP 131 -1.10307 72 ASP 131 GLU 133 -1.25048 73 ASP 131 ALA 134 -0.41274 74 ALA 132 ALA 134 -0.84811 75 ALA 132 ASN 135 -0.65459 76 GLU 133 ASN 135 -1.84801 77 ASN 135 GLU 137 -1.08427 78 ASN 135 ALA 138 -0.46456 79 ALA 136 ALA 138 -1.09592 80 ALA 136 ASP 139 -0.56842 81 GLU 137 ASP 139 -2.09867 82 GLU 137 ARG 140 -0.70908 83 ALA 138 ARG 140 -1.25195 84 ALA 138 LYS 141 -0.62062 85 ASP 139 LYS 141 -1.17161 86 ASP 139 PHE 142 -0.34925 87 ARG 140 PHE 142 -0.63762 88 ARG 140 GLU 143 -0.43317 89 LYS 141 GLU 143 -1.44333 90 LYS 141 GLU 144 -0.40350 91 PHE 142 GLU 144 -0.85598 92 PHE 142 LEU 145 -0.40643 93 GLU 143 LEU 145 -1.68754 94 GLU 143 VAL 146 -0.43243 95 GLU 144 VAL 146 -0.71464 96 GLU 144 GLN 147 -0.37572 97 LEU 145 GLN 147 -1.19824 98 LEU 145 THR 148 -0.37406 99 VAL 146 THR 148 -0.67815 100 VAL 146 ARG 149 -0.42070 101 GLN 147 ARG 149 -1.13238 102 GLN 147 ASN 150 -0.44123 103 THR 148 ASN 150 -0.89118 104 THR 148 GLN 151 -0.32608 105 ARG 149 GLN 151 -1.64029 106 ARG 149 GLY 152 -0.55533 107 ASN 150 GLY 152 -1.13259 108 ASN 150 ASP 153 -0.35572 109 GLN 151 ASP 153 -1.10259 110 GLN 151 HIS 154 -0.55457 111 GLY 152 HIS 154 -1.83384 112 GLY 152 LEU 155 -0.76112 113 ASP 153 LEU 155 -1.27434 114 ASP 153 LEU 156 -0.54141 115 HIS 154 LEU 156 -1.03801 116 HIS 154 HIS 157 -0.52459 117 LEU 155 HIS 157 -0.94582 118 LEU 155 SER 158 -0.50008 119 LEU 156 SER 158 -0.99242 120 LEU 156 THR 159 -0.56639 121 HIS 157 THR 159 -1.02455 122 SER 158 LYS 161 -0.31510 123 THR 159 LYS 161 -1.16281 124 THR 159 GLN 162 -0.30433 125 ARG 160 GLN 162 -0.52623 126 LYS 161 VAL 163 -1.51679 127 LYS 161 GLU 164 -0.41630 128 GLN 162 GLU 164 -0.76111 129 GLN 162 GLU 165 -0.31041 130 VAL 163 GLU 165 -1.11623 131 VAL 163 ALA 166 -0.46798 132 GLU 164 ALA 166 -1.41861 133 ALA 166 ASP 168 -1.04268 134 ALA 166 LYS 169 -0.48454 135 GLY 167 LYS 169 -0.72358 136 PRO 171 ASP 173 -1.24233 137 PRO 171 ASP 174 -0.63505 138 ALA 172 ASP 174 -1.33145 139 ALA 172 LYS 175 -0.45253 140 ASP 173 LYS 175 -0.85023 141 ASP 174 THR 176 -0.80119 142 LYS 175 ALA 177 -0.79847 143 LYS 175 ILE 178 -0.40399 144 THR 176 ILE 178 -1.02741 145 THR 176 GLU 179 -0.40849 146 ALA 177 GLU 179 -1.00455 147 ALA 177 SER 180 -0.55207 148 ILE 178 SER 180 -1.41340 149 ILE 178 ALA 181 -0.61736 150 GLU 179 ALA 181 -1.01950 151 GLU 179 LEU 182 -0.39538 152 SER 180 LEU 182 -1.00442 153 SER 180 THR 183 -0.40543 154 ALA 181 THR 183 -1.10366 155 ALA 181 ALA 184 -0.47876 156 LEU 182 ALA 184 -1.13942 157 LEU 182 LEU 185 -0.50665 158 THR 183 LEU 185 -1.20313 159 THR 183 GLU 186 -0.45037 160 ALA 184 GLU 186 -1.10755 161 ALA 184 THR 187 -0.55705 162 LEU 185 THR 187 -1.29560 163 LEU 185 ALA 188 -0.53922 164 GLU 186 ALA 188 -1.06577 165 GLU 186 LEU 189 -0.35183 166 THR 187 LEU 189 -1.08350 167 ALA 188 LYS 190 -0.72472 168 ASP 193 ALA 195 -1.09130 169 ASP 193 ALA 196 -0.41696 170 LYS 194 ALA 196 -1.08350 171 LYS 194 ILE 197 -0.57344 172 ALA 195 ILE 197 -1.37731 173 ALA 195 GLU 198 -0.80010 174 ALA 196 GLU 198 -1.35730 175 ALA 196 ALA 199 -0.39385 176 ILE 197 ALA 199 -0.77117 177 ILE 197 LYS 200 -0.37768 178 GLU 198 LYS 200 -0.98125 179 GLU 198 MET 201 -0.36375 180 ALA 199 MET 201 -0.91176 181 ALA 199 GLN 202 -0.44234 182 LYS 200 GLN 202 -1.87327 183 LYS 200 GLU 203 -0.59986 184 MET 201 GLU 203 -1.16830 185 MET 201 LEU 204 -0.52095 186 GLN 202 LEU 204 -1.45184 187 GLN 202 ALA 205 -0.69850 188 GLU 203 ALA 205 -1.32640 189 GLU 203 GLN 206 -0.38310 190 LEU 204 GLN 206 -0.91012 191 LEU 204 VAL 207 -0.36869 192 ALA 205 VAL 207 -0.67283 193 SER 208 LYS 210 -0.94853 194 SER 208 LEU 211 -0.37026 195 GLN 209 LEU 211 -0.82555 196 GLN 209 MET 212 -0.34620 197 LYS 210 MET 212 -1.20773 198 LYS 210 GLU 213 -0.47055 199 LEU 211 GLU 213 -1.24007 200 LEU 211 ILE 214 -0.66481 201 MET 212 ILE 214 -1.27146 202 MET 212 ALA 215 -0.57338 203 GLU 213 ALA 215 -0.95780 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 52 55 66 63 antiparallel beta 8 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.391695806116855 1 roznica 0.392294116859848 1 roznica 0.392870771547668 1 roznica 0.393424689012754 1 roznica 0.393954808672861 1 roznica 0.394460095965475 1 roznica 0.394939547790166 1 roznica 0.395392197856205 1 roznica 0.395817121882394 1 roznica 0.396213442556892 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ALA 42 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 PRO 79 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 ASN 45 PRO 77 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 SER 106 180 LYS 102 GLY 107 181 LYS 102 LYS 108 182 ASP 103 ASN 105 183 ASP 103 SER 106 184 LYS 104 SER 106 185 ASN 105 GLY 107 186 ILE 114 ALA 116 187 ILE 114 SER 117 188 LYS 115 SER 117 189 ALA 116 SER 118 190 LEU 120 GLU 122 191 LEU 120 ASP 123 192 LEU 120 GLU 124 193 ASN 121 ASP 123 194 ASN 121 GLU 124 195 ASN 121 ILE 125 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 ASP 123 ILE 125 199 ASP 123 GLN 126 200 ASP 123 LYS 127 201 GLU 124 GLN 126 202 GLU 124 LYS 127 203 ILE 125 LYS 127 204 ILE 125 MET 128 205 GLN 126 MET 128 206 GLN 126 VAL 129 207 GLN 126 ARG 130 208 LYS 127 VAL 129 209 LYS 127 ARG 130 210 LYS 127 ASP 131 211 MET 128 ARG 130 212 MET 128 ASP 131 213 VAL 129 ASP 131 214 VAL 129 ALA 132 215 ARG 130 ALA 132 216 ARG 130 GLU 133 217 ASP 131 GLU 133 218 ASP 131 ALA 134 219 ASP 131 ASN 135 220 ALA 132 ALA 134 221 ALA 132 ASN 135 222 GLU 133 ASN 135 223 ALA 134 ALA 136 224 ASN 135 GLU 137 225 ASN 135 ALA 138 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 143 GLN 147 246 GLU 144 VAL 146 247 GLU 144 GLN 147 248 LEU 145 GLN 147 249 LEU 145 THR 148 250 LEU 145 ARG 149 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 LYS 194 ALA 196 348 LYS 194 ILE 197 349 LYS 194 GLU 198 350 ALA 195 ILE 197 351 ALA 195 GLU 198 352 ALA 195 ALA 199 353 ALA 196 GLU 198 354 ALA 196 ALA 199 355 ILE 197 ALA 199 356 ILE 197 LYS 200 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 LYS 200 LEU 204 364 MET 201 GLU 203 365 MET 201 LEU 204 366 MET 201 ALA 205 367 GLN 202 LEU 204 368 GLN 202 ALA 205 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.977817641972 VDW energy between peptide-group centers: -383.109889326726 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.58388 2 VAL 7 ASN 28 -0.59953 3 VAL 7 THR 29 -0.59056 4 PRO 9 LYS 27 -0.37975 5 LEU 10 ALA 26 -0.46550 6 LEU 10 GLN 55 -0.48655 7 SER 11 ILE 25 -0.73443 8 SER 11 GLN 55 -0.92277 9 LEU 12 THR 23 -0.47912 10 LEU 12 LEU 24 -0.37703 11 LEU 12 LEU 54 -0.66302 12 GLY 13 MET 21 -0.31720 13 GLY 13 THR 22 -0.40763 14 GLY 13 VAL 53 -0.54941 15 ILE 14 MET 21 -0.41400 16 GLU 15 GLY 19 -0.48188 17 GLU 15 VAL 20 -0.78159 18 THR 16 GLY 18 -1.30794 19 THR 16 LEU 221 -0.32629 20 GLY 19 ARG 60 -0.67427 21 VAL 20 LYS 59 -0.45515 22 VAL 20 ARG 60 -0.61537 23 ALA 26 ASN 28 -0.53172 24 PRO 32 ILE 91 -0.34731 25 THR 33 ASP 90 -0.46199 26 LYS 34 THR 88 -0.31600 27 LYS 34 PHE 89 -0.43985 28 HIS 35 THR 88 -0.44523 29 SER 36 VAL 87 -0.44131 30 PHE 39 ARG 219 -0.89040 31 THR 41 ARG 80 -0.31791 32 THR 41 LEU 220 -0.31774 33 ALA 42 ARG 80 -0.34753 34 GLU 43 ASN 45 -0.63723 35 GLU 43 PRO 79 -0.84315 36 ASP 44 ALA 78 -0.30247 37 SER 47 ASP 73 -0.31946 38 SER 47 GLY 74 -0.37790 39 ALA 48 LEU 72 -0.43356 40 VAL 49 THR 223 -0.80427 41 SER 50 PHE 70 -0.67258 42 ILE 51 GLN 69 -0.84488 43 HIS 52 GLY 68 -0.63610 44 VAL 53 SER 66 -0.91039 45 LEU 54 ASN 64 -0.33659 46 LEU 54 LYS 65 -0.57146 47 GLN 55 ASN 64 -0.31560 48 ARG 60 ALA 62 -0.94801 49 ALA 61 ASP 63 -0.84414 50 ILE 85 ALA 101 -0.50359 51 ILE 85 LYS 102 -0.31933 52 GLU 86 ALA 101 -0.30829 53 PHE 89 HIS 98 -0.43678 54 ASP 90 LEU 97 -0.70361 55 ILE 91 GLY 95 -0.48814 56 ILE 91 ILE 96 -0.42792 57 ASP 92 ASP 94 -0.95351 58 ILE 96 ILE 114 -0.35425 59 LEU 97 THR 113 -0.51000 60 HIS 98 ILE 112 -0.54668 61 VAL 99 LYS 111 -0.49003 62 SER 100 GLU 109 -0.42127 63 SER 100 GLN 110 -0.52797 64 ALA 101 LYS 108 -0.34004 65 ALA 101 GLU 109 -0.30691 66 LYS 102 GLY 107 -0.54642 67 ASP 103 ASN 105 -0.72573 68 LYS 115 SER 117 -0.88797 69 LEU 120 GLU 124 -0.45889 70 ASN 121 ASP 123 -1.10718 71 ASN 121 GLU 124 -0.72460 72 GLU 122 GLU 124 -1.83074 73 GLU 122 ILE 125 -0.55017 74 ASP 123 ILE 125 -0.94470 75 ASP 123 GLN 126 -0.41191 76 GLU 124 GLN 126 -1.25157 77 GLU 124 LYS 127 -0.65560 78 ILE 125 LYS 127 -1.77435 79 ILE 125 MET 128 -0.42561 80 GLN 126 MET 128 -1.36093 81 GLN 126 VAL 129 -0.68531 82 LYS 127 VAL 129 -1.32515 83 LYS 127 ARG 130 -0.45675 84 MET 128 ARG 130 -0.71012 85 MET 128 ASP 131 -0.41142 86 VAL 129 ASP 131 -1.10826 87 ASP 131 GLU 133 -1.19716 88 ASP 131 ALA 134 -0.40244 89 ALA 132 ALA 134 -0.82946 90 ALA 132 ASN 135 -0.67317 91 GLU 133 ASN 135 -1.96549 92 ASN 135 GLU 137 -1.05568 93 ASN 135 ALA 138 -0.45875 94 ALA 136 ALA 138 -1.08820 95 ALA 136 ASP 139 -0.57038 96 GLU 137 ASP 139 -2.16793 97 GLU 137 ARG 140 -0.72139 98 ALA 138 ARG 140 -1.24117 99 ALA 138 LYS 141 -0.62689 100 ASP 139 LYS 141 -1.17847 101 ASP 139 PHE 142 -0.34374 102 ARG 140 PHE 142 -0.63096 103 ARG 140 GLU 143 -0.42767 104 LYS 141 GLU 143 -1.41225 105 LYS 141 GLU 144 -0.40385 106 PHE 142 GLU 144 -0.86121 107 PHE 142 LEU 145 -0.40865 108 GLU 143 LEU 145 -1.76183 109 GLU 143 VAL 146 -0.43797 110 GLU 144 VAL 146 -0.69955 111 GLU 144 GLN 147 -0.37698 112 LEU 145 GLN 147 -1.21228 113 LEU 145 THR 148 -0.36709 114 VAL 146 THR 148 -0.67157 115 VAL 146 ARG 149 -0.41244 116 GLN 147 ARG 149 -1.09492 117 GLN 147 ASN 150 -0.43400 118 THR 148 ASN 150 -0.88492 119 THR 148 GLN 151 -0.32349 120 ARG 149 GLN 151 -1.71591 121 ARG 149 GLY 152 -0.56859 122 ASN 150 GLY 152 -1.12529 123 ASN 150 ASP 153 -0.35255 124 GLN 151 ASP 153 -1.09495 125 GLN 151 HIS 154 -0.55172 126 GLY 152 HIS 154 -1.84637 127 GLY 152 LEU 155 -0.76353 128 ASP 153 LEU 155 -1.28017 129 ASP 153 LEU 156 -0.54467 130 HIS 154 LEU 156 -1.03781 131 HIS 154 HIS 157 -0.52413 132 LEU 155 HIS 157 -0.94786 133 LEU 155 SER 158 -0.49762 134 LEU 156 SER 158 -0.98845 135 LEU 156 THR 159 -0.56960 136 HIS 157 THR 159 -1.02149 137 SER 158 LYS 161 -0.30745 138 THR 159 LYS 161 -1.14074 139 THR 159 GLN 162 -0.30679 140 ARG 160 GLN 162 -0.52489 141 LYS 161 VAL 163 -1.59435 142 LYS 161 GLU 164 -0.41979 143 GLN 162 GLU 164 -0.71638 144 GLN 162 GLU 165 -0.30286 145 VAL 163 GLU 165 -1.09516 146 VAL 163 ALA 166 -0.46441 147 GLU 164 ALA 166 -1.43460 148 ALA 166 ASP 168 -1.04939 149 ALA 166 LYS 169 -0.49216 150 GLY 167 LYS 169 -0.72836 151 PRO 171 ASP 173 -1.24536 152 PRO 171 ASP 174 -0.63881 153 ALA 172 ASP 174 -1.33771 154 ALA 172 LYS 175 -0.45216 155 ASP 173 LYS 175 -0.84754 156 ASP 174 THR 176 -0.79763 157 LYS 175 ALA 177 -0.79968 158 LYS 175 ILE 178 -0.40604 159 THR 176 ILE 178 -1.03711 160 THR 176 GLU 179 -0.41087 161 ALA 177 GLU 179 -1.00615 162 ALA 177 SER 180 -0.55497 163 ILE 178 SER 180 -1.42305 164 ILE 178 ALA 181 -0.61590 165 GLU 179 ALA 181 -1.01875 166 GLU 179 LEU 182 -0.39492 167 SER 180 LEU 182 -1.00234 168 SER 180 THR 183 -0.40606 169 ALA 181 THR 183 -1.11500 170 ALA 181 ALA 184 -0.48112 171 LEU 182 ALA 184 -1.14416 172 LEU 182 LEU 185 -0.50714 173 THR 183 LEU 185 -1.20275 174 THR 183 GLU 186 -0.45325 175 ALA 184 GLU 186 -1.12214 176 ALA 184 THR 187 -0.56207 177 LEU 185 THR 187 -1.30384 178 LEU 185 ALA 188 -0.54258 179 GLU 186 ALA 188 -1.06938 180 GLU 186 LEU 189 -0.35191 181 THR 187 LEU 189 -1.07985 182 ALA 188 LYS 190 -0.72687 183 ASP 193 ALA 195 -1.08621 184 ASP 193 ALA 196 -0.41533 185 LYS 194 ALA 196 -1.07865 186 LYS 194 ILE 197 -0.57225 187 ALA 195 ILE 197 -1.38463 188 ALA 195 GLU 198 -0.81043 189 ALA 196 GLU 198 -1.36779 190 ALA 196 ALA 199 -0.40056 191 ILE 197 ALA 199 -0.78376 192 ILE 197 LYS 200 -0.37490 193 GLU 198 LYS 200 -0.95283 194 GLU 198 MET 201 -0.35800 195 ALA 199 MET 201 -0.91653 196 ALA 199 GLN 202 -0.43742 197 LYS 200 GLN 202 -1.88663 198 LYS 200 GLU 203 -0.60441 199 MET 201 GLU 203 -1.18521 200 MET 201 LEU 204 -0.52576 201 GLN 202 LEU 204 -1.46224 202 GLN 202 ALA 205 -0.70038 203 GLU 203 ALA 205 -1.32633 204 GLU 203 GLN 206 -0.38327 205 LEU 204 GLN 206 -0.91308 206 LEU 204 VAL 207 -0.36612 207 ALA 205 VAL 207 -0.66968 208 SER 208 LYS 210 -0.95232 209 SER 208 LEU 211 -0.37167 210 GLN 209 LEU 211 -0.82979 211 GLN 209 MET 212 -0.34676 212 LYS 210 MET 212 -1.20025 213 LYS 210 GLU 213 -0.47126 214 LEU 211 GLU 213 -1.24928 215 LEU 211 ILE 214 -0.67301 216 MET 212 ILE 214 -1.27950 217 MET 212 ALA 215 -0.57766 218 GLU 213 ALA 215 -0.96023 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.58388 2 VAL 7 ASN 28 -0.59953 3 PRO 9 LYS 27 -0.37975 4 LEU 10 ALA 26 -0.46550 5 SER 11 ILE 25 -0.73443 6 SER 11 GLN 55 -0.92277 7 LEU 12 THR 23 -0.47912 8 LEU 12 LEU 54 -0.66302 9 GLY 13 THR 22 -0.40763 10 GLY 13 VAL 53 -0.54941 11 ILE 14 MET 21 -0.41400 12 GLU 15 VAL 20 -0.78159 13 THR 16 GLY 18 -1.30794 14 THR 16 LEU 221 -0.32629 15 GLY 19 ARG 60 -0.67427 16 VAL 20 LYS 59 -0.45515 17 ALA 26 ASN 28 -0.53172 18 PRO 32 ILE 91 -0.34731 19 THR 33 ASP 90 -0.46199 20 LYS 34 PHE 89 -0.43985 21 HIS 35 THR 88 -0.44523 22 SER 36 VAL 87 -0.44131 23 PHE 39 ARG 219 -0.89040 24 THR 41 LEU 220 -0.31774 25 ALA 42 ARG 80 -0.34753 26 GLU 43 ASN 45 -0.63723 27 GLU 43 PRO 79 -0.84315 28 ASP 44 ALA 78 -0.30247 29 SER 47 GLY 74 -0.37790 30 ALA 48 LEU 72 -0.43356 31 VAL 49 THR 223 -0.80427 32 SER 50 PHE 70 -0.67258 33 ILE 51 GLN 69 -0.84488 34 HIS 52 GLY 68 -0.63610 35 VAL 53 SER 66 -0.91039 36 LEU 54 LYS 65 -0.57146 37 GLN 55 ASN 64 -0.31560 38 ARG 60 ALA 62 -0.94801 39 ALA 61 ASP 63 -0.84414 40 ILE 85 ALA 101 -0.50359 41 PHE 89 HIS 98 -0.43678 42 ASP 90 LEU 97 -0.70361 43 ILE 91 GLY 95 -0.48814 44 ASP 92 ASP 94 -0.95351 45 ILE 96 ILE 114 -0.35425 46 LEU 97 THR 113 -0.51000 47 HIS 98 ILE 112 -0.54668 48 VAL 99 LYS 111 -0.49003 49 SER 100 GLN 110 -0.52797 50 ALA 101 LYS 108 -0.34004 51 LYS 102 GLY 107 -0.54642 52 ASP 103 ASN 105 -0.72573 53 LYS 115 SER 117 -0.88797 54 LEU 120 GLU 124 -0.45889 55 ASN 121 ASP 123 -1.10718 56 ASN 121 GLU 124 -0.72460 57 GLU 122 GLU 124 -1.83074 58 GLU 122 ILE 125 -0.55017 59 ASP 123 ILE 125 -0.94470 60 ASP 123 GLN 126 -0.41191 61 GLU 124 GLN 126 -1.25157 62 GLU 124 LYS 127 -0.65560 63 ILE 125 LYS 127 -1.77435 64 ILE 125 MET 128 -0.42561 65 GLN 126 MET 128 -1.36093 66 GLN 126 VAL 129 -0.68531 67 LYS 127 VAL 129 -1.32515 68 LYS 127 ARG 130 -0.45675 69 MET 128 ARG 130 -0.71012 70 MET 128 ASP 131 -0.41142 71 VAL 129 ASP 131 -1.10826 72 ASP 131 GLU 133 -1.19716 73 ASP 131 ALA 134 -0.40244 74 ALA 132 ALA 134 -0.82946 75 ALA 132 ASN 135 -0.67317 76 GLU 133 ASN 135 -1.96549 77 ASN 135 GLU 137 -1.05568 78 ASN 135 ALA 138 -0.45875 79 ALA 136 ALA 138 -1.08820 80 ALA 136 ASP 139 -0.57038 81 GLU 137 ASP 139 -2.16793 82 GLU 137 ARG 140 -0.72139 83 ALA 138 ARG 140 -1.24117 84 ALA 138 LYS 141 -0.62689 85 ASP 139 LYS 141 -1.17847 86 ASP 139 PHE 142 -0.34374 87 ARG 140 PHE 142 -0.63096 88 ARG 140 GLU 143 -0.42767 89 LYS 141 GLU 143 -1.41225 90 LYS 141 GLU 144 -0.40385 91 PHE 142 GLU 144 -0.86121 92 PHE 142 LEU 145 -0.40865 93 GLU 143 LEU 145 -1.76183 94 GLU 143 VAL 146 -0.43797 95 GLU 144 VAL 146 -0.69955 96 GLU 144 GLN 147 -0.37698 97 LEU 145 GLN 147 -1.21228 98 LEU 145 THR 148 -0.36709 99 VAL 146 THR 148 -0.67157 100 VAL 146 ARG 149 -0.41244 101 GLN 147 ARG 149 -1.09492 102 GLN 147 ASN 150 -0.43400 103 THR 148 ASN 150 -0.88492 104 THR 148 GLN 151 -0.32349 105 ARG 149 GLN 151 -1.71591 106 ARG 149 GLY 152 -0.56859 107 ASN 150 GLY 152 -1.12529 108 ASN 150 ASP 153 -0.35255 109 GLN 151 ASP 153 -1.09495 110 GLN 151 HIS 154 -0.55172 111 GLY 152 HIS 154 -1.84637 112 GLY 152 LEU 155 -0.76353 113 ASP 153 LEU 155 -1.28017 114 ASP 153 LEU 156 -0.54467 115 HIS 154 LEU 156 -1.03781 116 HIS 154 HIS 157 -0.52413 117 LEU 155 HIS 157 -0.94786 118 LEU 155 SER 158 -0.49762 119 LEU 156 SER 158 -0.98845 120 LEU 156 THR 159 -0.56960 121 HIS 157 THR 159 -1.02149 122 SER 158 LYS 161 -0.30745 123 THR 159 LYS 161 -1.14074 124 THR 159 GLN 162 -0.30679 125 ARG 160 GLN 162 -0.52489 126 LYS 161 VAL 163 -1.59435 127 LYS 161 GLU 164 -0.41979 128 GLN 162 GLU 164 -0.71638 129 GLN 162 GLU 165 -0.30286 130 VAL 163 GLU 165 -1.09516 131 VAL 163 ALA 166 -0.46441 132 GLU 164 ALA 166 -1.43460 133 ALA 166 ASP 168 -1.04939 134 ALA 166 LYS 169 -0.49216 135 GLY 167 LYS 169 -0.72836 136 PRO 171 ASP 173 -1.24536 137 PRO 171 ASP 174 -0.63881 138 ALA 172 ASP 174 -1.33771 139 ALA 172 LYS 175 -0.45216 140 ASP 173 LYS 175 -0.84754 141 ASP 174 THR 176 -0.79763 142 LYS 175 ALA 177 -0.79968 143 LYS 175 ILE 178 -0.40604 144 THR 176 ILE 178 -1.03711 145 THR 176 GLU 179 -0.41087 146 ALA 177 GLU 179 -1.00615 147 ALA 177 SER 180 -0.55497 148 ILE 178 SER 180 -1.42305 149 ILE 178 ALA 181 -0.61590 150 GLU 179 ALA 181 -1.01875 151 GLU 179 LEU 182 -0.39492 152 SER 180 LEU 182 -1.00234 153 SER 180 THR 183 -0.40606 154 ALA 181 THR 183 -1.11500 155 ALA 181 ALA 184 -0.48112 156 LEU 182 ALA 184 -1.14416 157 LEU 182 LEU 185 -0.50714 158 THR 183 LEU 185 -1.20275 159 THR 183 GLU 186 -0.45325 160 ALA 184 GLU 186 -1.12214 161 ALA 184 THR 187 -0.56207 162 LEU 185 THR 187 -1.30384 163 LEU 185 ALA 188 -0.54258 164 GLU 186 ALA 188 -1.06938 165 GLU 186 LEU 189 -0.35191 166 THR 187 LEU 189 -1.07985 167 ALA 188 LYS 190 -0.72687 168 ASP 193 ALA 195 -1.08621 169 ASP 193 ALA 196 -0.41533 170 LYS 194 ALA 196 -1.07865 171 LYS 194 ILE 197 -0.57225 172 ALA 195 ILE 197 -1.38463 173 ALA 195 GLU 198 -0.81043 174 ALA 196 GLU 198 -1.36779 175 ALA 196 ALA 199 -0.40056 176 ILE 197 ALA 199 -0.78376 177 ILE 197 LYS 200 -0.37490 178 GLU 198 LYS 200 -0.95283 179 GLU 198 MET 201 -0.35800 180 ALA 199 MET 201 -0.91653 181 ALA 199 GLN 202 -0.43742 182 LYS 200 GLN 202 -1.88663 183 LYS 200 GLU 203 -0.60441 184 MET 201 GLU 203 -1.18521 185 MET 201 LEU 204 -0.52576 186 GLN 202 LEU 204 -1.46224 187 GLN 202 ALA 205 -0.70038 188 GLU 203 ALA 205 -1.32633 189 GLU 203 GLN 206 -0.38327 190 LEU 204 GLN 206 -0.91308 191 LEU 204 VAL 207 -0.36612 192 ALA 205 VAL 207 -0.66968 193 SER 208 LYS 210 -0.95232 194 SER 208 LEU 211 -0.37167 195 GLN 209 LEU 211 -0.82979 196 GLN 209 MET 212 -0.34676 197 LYS 210 MET 212 -1.20025 198 LYS 210 GLU 213 -0.47126 199 LEU 211 GLU 213 -1.24928 200 LEU 211 ILE 214 -0.67301 201 MET 212 ILE 214 -1.27950 202 MET 212 ALA 215 -0.57766 203 GLU 213 ALA 215 -0.96023 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 52 55 66 63 antiparallel beta 8 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.396580186564564 1 roznica 0.396916732271856 1 roznica 0.397222369702775 1 roznica 0.397496452057442 1 roznica 0.397738398646698 1 roznica 0.397947697374408 1 roznica 0.398123906825509 1 roznica 0.398266658081128 1 roznica 0.398375656366600 1 Velocities reset to random values, time 5.00 Momenta zeroed out, time 5.00 roznica 0.398446334030061 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 PRO 79 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 ASN 45 PRO 77 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 SER 106 180 LYS 102 GLY 107 181 LYS 102 LYS 108 182 ASP 103 ASN 105 183 ASP 103 SER 106 184 LYS 104 SER 106 185 ASN 105 GLY 107 186 ILE 114 ALA 116 187 ILE 114 SER 117 188 LYS 115 SER 117 189 ALA 116 SER 118 190 LEU 120 GLU 122 191 LEU 120 ASP 123 192 LEU 120 GLU 124 193 ASN 121 ASP 123 194 ASN 121 GLU 124 195 ASN 121 ILE 125 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 ASP 123 ILE 125 199 ASP 123 GLN 126 200 ASP 123 LYS 127 201 GLU 124 GLN 126 202 GLU 124 LYS 127 203 ILE 125 LYS 127 204 ILE 125 MET 128 205 GLN 126 MET 128 206 GLN 126 VAL 129 207 GLN 126 ARG 130 208 LYS 127 VAL 129 209 LYS 127 ARG 130 210 LYS 127 ASP 131 211 MET 128 ARG 130 212 MET 128 ASP 131 213 VAL 129 ASP 131 214 VAL 129 ALA 132 215 ARG 130 ALA 132 216 ARG 130 GLU 133 217 ASP 131 GLU 133 218 ASP 131 ALA 134 219 ASP 131 ASN 135 220 ALA 132 ALA 134 221 ALA 132 ASN 135 222 GLU 133 ASN 135 223 ALA 134 ALA 136 224 ASN 135 GLU 137 225 ASN 135 ALA 138 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 143 GLN 147 246 GLU 144 VAL 146 247 GLU 144 GLN 147 248 LEU 145 GLN 147 249 LEU 145 THR 148 250 LEU 145 ARG 149 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 LYS 194 ALA 196 348 LYS 194 ILE 197 349 LYS 194 GLU 198 350 ALA 195 ILE 197 351 ALA 195 GLU 198 352 ALA 195 ALA 199 353 ALA 196 GLU 198 354 ALA 196 ALA 199 355 ILE 197 ALA 199 356 ILE 197 LYS 200 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 LYS 200 LEU 204 364 MET 201 GLU 203 365 MET 201 LEU 204 366 MET 201 ALA 205 367 GLN 202 LEU 204 368 GLN 202 ALA 205 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.171460571083 VDW energy between peptide-group centers: -381.831007021835 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.57590 2 VAL 7 ASN 28 -0.59096 3 VAL 7 THR 29 -0.58653 4 PRO 9 LYS 27 -0.37655 5 LEU 10 ALA 26 -0.46839 6 LEU 10 GLN 55 -0.48657 7 SER 11 ILE 25 -0.72940 8 SER 11 GLN 55 -0.92110 9 LEU 12 THR 23 -0.47824 10 LEU 12 LEU 24 -0.37982 11 LEU 12 LEU 54 -0.66957 12 GLY 13 MET 21 -0.32372 13 GLY 13 THR 22 -0.41509 14 GLY 13 VAL 53 -0.55176 15 ILE 14 MET 21 -0.41329 16 GLU 15 GLY 19 -0.48044 17 GLU 15 VAL 20 -0.78216 18 THR 16 GLY 18 -1.29829 19 THR 16 LEU 221 -0.32647 20 GLY 19 ARG 60 -0.67369 21 VAL 20 LYS 59 -0.45574 22 VAL 20 ARG 60 -0.61022 23 ALA 26 ASN 28 -0.53261 24 PRO 32 ILE 91 -0.34667 25 THR 33 ASP 90 -0.46023 26 LYS 34 THR 88 -0.31261 27 LYS 34 PHE 89 -0.43643 28 HIS 35 THR 88 -0.44498 29 SER 36 VAL 87 -0.44504 30 PHE 39 ARG 219 -0.88527 31 THR 41 ARG 80 -0.31809 32 THR 41 LEU 220 -0.32853 33 ALA 42 ARG 80 -0.35035 34 GLU 43 ASN 45 -0.64535 35 GLU 43 PRO 79 -0.85066 36 ASP 44 ALA 78 -0.30371 37 SER 47 ASP 73 -0.31946 38 SER 47 GLY 74 -0.37897 39 ALA 48 LEU 72 -0.43899 40 VAL 49 THR 223 -0.80534 41 SER 50 PHE 70 -0.67539 42 ILE 51 GLN 69 -0.84384 43 HIS 52 GLY 68 -0.63053 44 VAL 53 SER 66 -0.89930 45 LEU 54 ASN 64 -0.33375 46 LEU 54 LYS 65 -0.56733 47 GLN 55 ASN 64 -0.31624 48 ARG 60 ALA 62 -0.94562 49 ALA 61 ASP 63 -0.84371 50 ILE 85 ALA 101 -0.49550 51 ILE 85 LYS 102 -0.31508 52 GLU 86 ALA 101 -0.31453 53 PHE 89 HIS 98 -0.43657 54 ASP 90 LEU 97 -0.70450 55 ILE 91 GLY 95 -0.48681 56 ILE 91 ILE 96 -0.42744 57 ASP 92 ASP 94 -0.94928 58 ILE 96 ILE 114 -0.35479 59 LEU 97 THR 113 -0.51102 60 HIS 98 ILE 112 -0.54530 61 VAL 99 LYS 111 -0.48792 62 SER 100 GLU 109 -0.41625 63 SER 100 GLN 110 -0.53725 64 ALA 101 LYS 108 -0.33865 65 ALA 101 GLU 109 -0.30679 66 LYS 102 GLY 107 -0.53613 67 ASP 103 ASN 105 -0.73305 68 LYS 115 SER 117 -0.88564 69 LEU 120 GLU 124 -0.46703 70 ASN 121 ASP 123 -1.11110 71 ASN 121 GLU 124 -0.74004 72 GLU 122 GLU 124 -1.86442 73 GLU 122 ILE 125 -0.55421 74 ASP 123 ILE 125 -0.93864 75 ASP 123 GLN 126 -0.40740 76 GLU 124 GLN 126 -1.20768 77 GLU 124 LYS 127 -0.65363 78 ILE 125 LYS 127 -1.81172 79 ILE 125 MET 128 -0.42652 80 GLN 126 MET 128 -1.37276 81 GLN 126 VAL 129 -0.68998 82 LYS 127 VAL 129 -1.29378 83 LYS 127 ARG 130 -0.44940 84 MET 128 ARG 130 -0.70239 85 MET 128 ASP 131 -0.40908 86 VAL 129 ASP 131 -1.10857 87 ASP 131 GLU 133 -1.17300 88 ASP 131 ALA 134 -0.39604 89 ALA 132 ALA 134 -0.81612 90 ALA 132 ASN 135 -0.67585 91 GLU 133 ASN 135 -2.00449 92 ASN 135 GLU 137 -1.05518 93 ASN 135 ALA 138 -0.45982 94 ALA 136 ALA 138 -1.08360 95 ALA 136 ASP 139 -0.56991 96 GLU 137 ASP 139 -2.18344 97 GLU 137 ARG 140 -0.72252 98 ALA 138 ARG 140 -1.23729 99 ALA 138 LYS 141 -0.63196 100 ASP 139 LYS 141 -1.18612 101 ASP 139 PHE 142 -0.34357 102 ARG 140 PHE 142 -0.63334 103 ARG 140 GLU 143 -0.42661 104 LYS 141 GLU 143 -1.39047 105 LYS 141 GLU 144 -0.40434 106 PHE 142 GLU 144 -0.86418 107 PHE 142 LEU 145 -0.40925 108 GLU 143 LEU 145 -1.80418 109 GLU 143 VAL 146 -0.44014 110 GLU 144 VAL 146 -0.68808 111 GLU 144 GLN 147 -0.37781 112 LEU 145 GLN 147 -1.21977 113 LEU 145 THR 148 -0.36225 114 VAL 146 THR 148 -0.66607 115 VAL 146 ARG 149 -0.40687 116 GLN 147 ARG 149 -1.06995 117 GLN 147 ASN 150 -0.42853 118 THR 148 ASN 150 -0.87713 119 THR 148 GLN 151 -0.32124 120 ARG 149 GLN 151 -1.77418 121 ARG 149 GLY 152 -0.57661 122 ASN 150 GLY 152 -1.11614 123 ASN 150 ASP 153 -0.34999 124 GLN 151 ASP 153 -1.09063 125 GLN 151 HIS 154 -0.54942 126 GLY 152 HIS 154 -1.85485 127 GLY 152 LEU 155 -0.76602 128 ASP 153 LEU 155 -1.28651 129 ASP 153 LEU 156 -0.54848 130 HIS 154 LEU 156 -1.03994 131 HIS 154 HIS 157 -0.52488 132 LEU 155 HIS 157 -0.95312 133 LEU 155 SER 158 -0.49556 134 LEU 156 SER 158 -0.98233 135 LEU 156 THR 159 -0.56796 136 HIS 157 THR 159 -1.01877 137 SER 158 LYS 161 -0.30566 138 THR 159 LYS 161 -1.13374 139 THR 159 GLN 162 -0.31086 140 ARG 160 GLN 162 -0.52565 141 LYS 161 VAL 163 -1.63936 142 LYS 161 GLU 164 -0.42101 143 GLN 162 GLU 164 -0.68592 144 VAL 163 GLU 165 -1.08522 145 VAL 163 ALA 166 -0.46124 146 GLU 164 ALA 166 -1.43703 147 ALA 166 ASP 168 -1.05473 148 ALA 166 LYS 169 -0.49768 149 GLY 167 LYS 169 -0.72978 150 PRO 171 ASP 173 -1.24610 151 PRO 171 ASP 174 -0.64185 152 ALA 172 ASP 174 -1.34485 153 ALA 172 LYS 175 -0.45190 154 ASP 173 LYS 175 -0.84505 155 ASP 174 THR 176 -0.79477 156 LYS 175 ALA 177 -0.80346 157 LYS 175 ILE 178 -0.40907 158 THR 176 ILE 178 -1.04487 159 THR 176 GLU 179 -0.41236 160 ALA 177 GLU 179 -1.00752 161 ALA 177 SER 180 -0.55540 162 ILE 178 SER 180 -1.42265 163 ILE 178 ALA 181 -0.61398 164 GLU 179 ALA 181 -1.02429 165 GLU 179 LEU 182 -0.39542 166 SER 180 LEU 182 -1.00060 167 SER 180 THR 183 -0.40723 168 ALA 181 THR 183 -1.12434 169 ALA 181 ALA 184 -0.48343 170 LEU 182 ALA 184 -1.15235 171 LEU 182 LEU 185 -0.50768 172 THR 183 LEU 185 -1.20003 173 THR 183 GLU 186 -0.45549 174 ALA 184 GLU 186 -1.13501 175 ALA 184 THR 187 -0.56811 176 LEU 185 THR 187 -1.31834 177 LEU 185 ALA 188 -0.54757 178 GLU 186 ALA 188 -1.07526 179 GLU 186 LEU 189 -0.35241 180 THR 187 LEU 189 -1.07404 181 ALA 188 LYS 190 -0.72692 182 ASP 193 ALA 195 -1.07927 183 ASP 193 ALA 196 -0.41488 184 LYS 194 ALA 196 -1.08184 185 LYS 194 ILE 197 -0.57239 186 ALA 195 ILE 197 -1.39067 187 ALA 195 GLU 198 -0.81643 188 ALA 196 GLU 198 -1.37477 189 ALA 196 ALA 199 -0.40760 190 ILE 197 ALA 199 -0.79769 191 ILE 197 LYS 200 -0.37475 192 GLU 198 LYS 200 -0.94017 193 GLU 198 MET 201 -0.35416 194 ALA 199 MET 201 -0.91414 195 ALA 199 GLN 202 -0.43207 196 LYS 200 GLN 202 -1.88943 197 LYS 200 GLU 203 -0.60524 198 MET 201 GLU 203 -1.19996 199 MET 201 LEU 204 -0.53194 200 GLN 202 LEU 204 -1.47427 201 GLN 202 ALA 205 -0.70408 202 GLU 203 ALA 205 -1.33072 203 GLU 203 GLN 206 -0.38313 204 LEU 204 GLN 206 -0.91262 205 LEU 204 VAL 207 -0.36395 206 ALA 205 VAL 207 -0.66702 207 SER 208 LYS 210 -0.95452 208 SER 208 LEU 211 -0.37355 209 GLN 209 LEU 211 -0.83686 210 GLN 209 MET 212 -0.34814 211 LYS 210 MET 212 -1.19351 212 LYS 210 GLU 213 -0.47119 213 LEU 211 GLU 213 -1.25400 214 LEU 211 ILE 214 -0.67897 215 MET 212 ILE 214 -1.28605 216 MET 212 ALA 215 -0.58251 217 GLU 213 ALA 215 -0.96599 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.57590 2 VAL 7 ASN 28 -0.59096 3 PRO 9 LYS 27 -0.37655 4 LEU 10 ALA 26 -0.46839 5 SER 11 ILE 25 -0.72940 6 SER 11 GLN 55 -0.92110 7 LEU 12 THR 23 -0.47824 8 LEU 12 LEU 54 -0.66957 9 GLY 13 THR 22 -0.41509 10 GLY 13 VAL 53 -0.55176 11 ILE 14 MET 21 -0.41329 12 GLU 15 VAL 20 -0.78216 13 THR 16 GLY 18 -1.29829 14 THR 16 LEU 221 -0.32647 15 GLY 19 ARG 60 -0.67369 16 VAL 20 LYS 59 -0.45574 17 ALA 26 ASN 28 -0.53261 18 PRO 32 ILE 91 -0.34667 19 THR 33 ASP 90 -0.46023 20 LYS 34 PHE 89 -0.43643 21 HIS 35 THR 88 -0.44498 22 SER 36 VAL 87 -0.44504 23 PHE 39 ARG 219 -0.88527 24 THR 41 LEU 220 -0.32853 25 ALA 42 ARG 80 -0.35035 26 GLU 43 ASN 45 -0.64535 27 GLU 43 PRO 79 -0.85066 28 ASP 44 ALA 78 -0.30371 29 SER 47 GLY 74 -0.37897 30 ALA 48 LEU 72 -0.43899 31 VAL 49 THR 223 -0.80534 32 SER 50 PHE 70 -0.67539 33 ILE 51 GLN 69 -0.84384 34 HIS 52 GLY 68 -0.63053 35 VAL 53 SER 66 -0.89930 36 LEU 54 LYS 65 -0.56733 37 GLN 55 ASN 64 -0.31624 38 ARG 60 ALA 62 -0.94562 39 ALA 61 ASP 63 -0.84371 40 ILE 85 ALA 101 -0.49550 41 PHE 89 HIS 98 -0.43657 42 ASP 90 LEU 97 -0.70450 43 ILE 91 GLY 95 -0.48681 44 ASP 92 ASP 94 -0.94928 45 ILE 96 ILE 114 -0.35479 46 LEU 97 THR 113 -0.51102 47 HIS 98 ILE 112 -0.54530 48 VAL 99 LYS 111 -0.48792 49 SER 100 GLN 110 -0.53725 50 ALA 101 LYS 108 -0.33865 51 LYS 102 GLY 107 -0.53613 52 ASP 103 ASN 105 -0.73305 53 LYS 115 SER 117 -0.88564 54 LEU 120 GLU 124 -0.46703 55 ASN 121 ASP 123 -1.11110 56 ASN 121 GLU 124 -0.74004 57 GLU 122 GLU 124 -1.86442 58 GLU 122 ILE 125 -0.55421 59 ASP 123 ILE 125 -0.93864 60 ASP 123 GLN 126 -0.40740 61 GLU 124 GLN 126 -1.20768 62 GLU 124 LYS 127 -0.65363 63 ILE 125 LYS 127 -1.81172 64 ILE 125 MET 128 -0.42652 65 GLN 126 MET 128 -1.37276 66 GLN 126 VAL 129 -0.68998 67 LYS 127 VAL 129 -1.29378 68 LYS 127 ARG 130 -0.44940 69 MET 128 ARG 130 -0.70239 70 MET 128 ASP 131 -0.40908 71 VAL 129 ASP 131 -1.10857 72 ASP 131 GLU 133 -1.17300 73 ASP 131 ALA 134 -0.39604 74 ALA 132 ALA 134 -0.81612 75 ALA 132 ASN 135 -0.67585 76 GLU 133 ASN 135 -2.00449 77 ASN 135 GLU 137 -1.05518 78 ASN 135 ALA 138 -0.45982 79 ALA 136 ALA 138 -1.08360 80 ALA 136 ASP 139 -0.56991 81 GLU 137 ASP 139 -2.18344 82 GLU 137 ARG 140 -0.72252 83 ALA 138 ARG 140 -1.23729 84 ALA 138 LYS 141 -0.63196 85 ASP 139 LYS 141 -1.18612 86 ASP 139 PHE 142 -0.34357 87 ARG 140 PHE 142 -0.63334 88 ARG 140 GLU 143 -0.42661 89 LYS 141 GLU 143 -1.39047 90 LYS 141 GLU 144 -0.40434 91 PHE 142 GLU 144 -0.86418 92 PHE 142 LEU 145 -0.40925 93 GLU 143 LEU 145 -1.80418 94 GLU 143 VAL 146 -0.44014 95 GLU 144 VAL 146 -0.68808 96 GLU 144 GLN 147 -0.37781 97 LEU 145 GLN 147 -1.21977 98 LEU 145 THR 148 -0.36225 99 VAL 146 THR 148 -0.66607 100 VAL 146 ARG 149 -0.40687 101 GLN 147 ARG 149 -1.06995 102 GLN 147 ASN 150 -0.42853 103 THR 148 ASN 150 -0.87713 104 THR 148 GLN 151 -0.32124 105 ARG 149 GLN 151 -1.77418 106 ARG 149 GLY 152 -0.57661 107 ASN 150 GLY 152 -1.11614 108 ASN 150 ASP 153 -0.34999 109 GLN 151 ASP 153 -1.09063 110 GLN 151 HIS 154 -0.54942 111 GLY 152 HIS 154 -1.85485 112 GLY 152 LEU 155 -0.76602 113 ASP 153 LEU 155 -1.28651 114 ASP 153 LEU 156 -0.54848 115 HIS 154 LEU 156 -1.03994 116 HIS 154 HIS 157 -0.52488 117 LEU 155 HIS 157 -0.95312 118 LEU 155 SER 158 -0.49556 119 LEU 156 SER 158 -0.98233 120 LEU 156 THR 159 -0.56796 121 HIS 157 THR 159 -1.01877 122 SER 158 LYS 161 -0.30566 123 THR 159 LYS 161 -1.13374 124 THR 159 GLN 162 -0.31086 125 ARG 160 GLN 162 -0.52565 126 LYS 161 VAL 163 -1.63936 127 LYS 161 GLU 164 -0.42101 128 GLN 162 GLU 164 -0.68592 129 VAL 163 GLU 165 -1.08522 130 VAL 163 ALA 166 -0.46124 131 GLU 164 ALA 166 -1.43703 132 ALA 166 ASP 168 -1.05473 133 ALA 166 LYS 169 -0.49768 134 GLY 167 LYS 169 -0.72978 135 PRO 171 ASP 173 -1.24610 136 PRO 171 ASP 174 -0.64185 137 ALA 172 ASP 174 -1.34485 138 ALA 172 LYS 175 -0.45190 139 ASP 173 LYS 175 -0.84505 140 ASP 174 THR 176 -0.79477 141 LYS 175 ALA 177 -0.80346 142 LYS 175 ILE 178 -0.40907 143 THR 176 ILE 178 -1.04487 144 THR 176 GLU 179 -0.41236 145 ALA 177 GLU 179 -1.00752 146 ALA 177 SER 180 -0.55540 147 ILE 178 SER 180 -1.42265 148 ILE 178 ALA 181 -0.61398 149 GLU 179 ALA 181 -1.02429 150 GLU 179 LEU 182 -0.39542 151 SER 180 LEU 182 -1.00060 152 SER 180 THR 183 -0.40723 153 ALA 181 THR 183 -1.12434 154 ALA 181 ALA 184 -0.48343 155 LEU 182 ALA 184 -1.15235 156 LEU 182 LEU 185 -0.50768 157 THR 183 LEU 185 -1.20003 158 THR 183 GLU 186 -0.45549 159 ALA 184 GLU 186 -1.13501 160 ALA 184 THR 187 -0.56811 161 LEU 185 THR 187 -1.31834 162 LEU 185 ALA 188 -0.54757 163 GLU 186 ALA 188 -1.07526 164 GLU 186 LEU 189 -0.35241 165 THR 187 LEU 189 -1.07404 166 ALA 188 LYS 190 -0.72692 167 ASP 193 ALA 195 -1.07927 168 ASP 193 ALA 196 -0.41488 169 LYS 194 ALA 196 -1.08184 170 LYS 194 ILE 197 -0.57239 171 ALA 195 ILE 197 -1.39067 172 ALA 195 GLU 198 -0.81643 173 ALA 196 GLU 198 -1.37477 174 ALA 196 ALA 199 -0.40760 175 ILE 197 ALA 199 -0.79769 176 ILE 197 LYS 200 -0.37475 177 GLU 198 LYS 200 -0.94017 178 GLU 198 MET 201 -0.35416 179 ALA 199 MET 201 -0.91414 180 ALA 199 GLN 202 -0.43207 181 LYS 200 GLN 202 -1.88943 182 LYS 200 GLU 203 -0.60524 183 MET 201 GLU 203 -1.19996 184 MET 201 LEU 204 -0.53194 185 GLN 202 LEU 204 -1.47427 186 GLN 202 ALA 205 -0.70408 187 GLU 203 ALA 205 -1.33072 188 GLU 203 GLN 206 -0.38313 189 LEU 204 GLN 206 -0.91262 190 LEU 204 VAL 207 -0.36395 191 ALA 205 VAL 207 -0.66702 192 SER 208 LYS 210 -0.95452 193 SER 208 LEU 211 -0.37355 194 GLN 209 LEU 211 -0.83686 195 GLN 209 MET 212 -0.34814 196 LYS 210 MET 212 -1.19351 197 LYS 210 GLU 213 -0.47119 198 LEU 211 GLU 213 -1.25400 199 LEU 211 ILE 214 -0.67897 200 MET 212 ILE 214 -1.28605 201 MET 212 ALA 215 -0.58251 202 GLU 213 ALA 215 -0.96599 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 52 55 66 63 antiparallel beta 8 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.398443199912440 1 roznica 0.398404704449403 1 roznica 0.398330980268380 1 roznica 0.398222270815917 1 roznica 0.398078935073703 1 roznica 0.397901447832237 1 roznica 0.397690396003144 1 roznica 0.397446472067011 1 roznica 0.397170465759547 1 roznica 0.396863254959710 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 PRO 79 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 ASN 45 PRO 77 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 ILE 114 ALA 116 188 ILE 114 SER 117 189 LYS 115 SER 117 190 ALA 116 SER 118 191 LEU 120 GLU 122 192 LEU 120 ASP 123 193 LEU 120 GLU 124 194 ASN 121 ASP 123 195 ASN 121 GLU 124 196 ASN 121 ILE 125 197 GLU 122 GLU 124 198 GLU 122 ILE 125 199 ASP 123 ILE 125 200 ASP 123 GLN 126 201 ASP 123 LYS 127 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 ALA 134 ALA 136 225 ASN 135 GLU 137 226 ASN 135 ALA 138 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 GLU 137 ASP 139 230 GLU 137 ARG 140 231 GLU 137 LYS 141 232 ALA 138 ARG 140 233 ALA 138 LYS 141 234 ALA 138 PHE 142 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ASP 139 GLU 143 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 LYS 141 GLU 143 241 LYS 141 GLU 144 242 PHE 142 GLU 144 243 PHE 142 LEU 145 244 GLU 143 LEU 145 245 GLU 143 VAL 146 246 GLU 143 GLN 147 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 LEU 145 GLN 147 250 LEU 145 THR 148 251 LEU 145 ARG 149 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLN 151 LEU 155 266 GLY 152 HIS 154 267 GLY 152 LEU 155 268 GLY 152 LEU 156 269 ASP 153 LEU 155 270 ASP 153 LEU 156 271 ASP 153 HIS 157 272 HIS 154 LEU 156 273 HIS 154 HIS 157 274 HIS 154 SER 158 275 LEU 155 HIS 157 276 LEU 155 SER 158 277 LEU 155 THR 159 278 LEU 156 SER 158 279 LEU 156 THR 159 280 HIS 157 THR 159 281 HIS 157 ARG 160 282 SER 158 ARG 160 283 SER 158 LYS 161 284 SER 158 GLN 162 285 THR 159 LYS 161 286 THR 159 GLN 162 287 ARG 160 GLN 162 288 ARG 160 VAL 163 289 LYS 161 VAL 163 290 LYS 161 GLU 164 291 GLN 162 GLU 164 292 GLN 162 GLU 165 293 VAL 163 GLU 165 294 VAL 163 ALA 166 295 GLU 164 ALA 166 296 GLU 165 GLY 167 297 ALA 166 ASP 168 298 ALA 166 LYS 169 299 GLY 167 LYS 169 300 ASP 168 LEU 170 301 LEU 170 ALA 172 302 LEU 170 ASP 173 303 LEU 170 ASP 174 304 PRO 171 ASP 173 305 PRO 171 ASP 174 306 PRO 171 LYS 175 307 ALA 172 ASP 174 308 ALA 172 LYS 175 309 ASP 173 LYS 175 310 ASP 173 THR 176 311 ASP 174 THR 176 312 ASP 174 ALA 177 313 LYS 175 ALA 177 314 LYS 175 ILE 178 315 THR 176 ILE 178 316 THR 176 GLU 179 317 ALA 177 GLU 179 318 ALA 177 SER 180 319 ALA 177 ALA 181 320 ILE 178 SER 180 321 ILE 178 ALA 181 322 ILE 178 LEU 182 323 GLU 179 ALA 181 324 GLU 179 LEU 182 325 SER 180 LEU 182 326 SER 180 THR 183 327 ALA 181 THR 183 328 ALA 181 ALA 184 329 LEU 182 ALA 184 330 LEU 182 LEU 185 331 THR 183 LEU 185 332 THR 183 GLU 186 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 LYS 200 LEU 204 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.083374987308 VDW energy between peptide-group centers: -382.465199945593 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.57755 2 VAL 7 ASN 28 -0.58833 3 VAL 7 THR 29 -0.58870 4 PRO 9 LYS 27 -0.37760 5 LEU 10 ALA 26 -0.46507 6 LEU 10 GLN 55 -0.48705 7 SER 11 ILE 25 -0.73761 8 SER 11 GLN 55 -0.92057 9 LEU 12 THR 23 -0.48008 10 LEU 12 LEU 24 -0.38173 11 LEU 12 LEU 54 -0.66717 12 GLY 13 MET 21 -0.32154 13 GLY 13 THR 22 -0.41297 14 GLY 13 VAL 53 -0.55445 15 ILE 14 MET 21 -0.41346 16 GLU 15 GLY 19 -0.47943 17 GLU 15 VAL 20 -0.77662 18 THR 16 GLY 18 -1.29555 19 THR 16 LEU 221 -0.32521 20 GLY 19 ARG 60 -0.67864 21 VAL 20 LYS 59 -0.45818 22 VAL 20 ARG 60 -0.61043 23 ALA 26 ASN 28 -0.53430 24 PRO 32 ILE 91 -0.34928 25 THR 33 ASP 90 -0.46245 26 LYS 34 THR 88 -0.31418 27 LYS 34 PHE 89 -0.43795 28 HIS 35 THR 88 -0.44504 29 SER 36 VAL 87 -0.44105 30 PHE 39 ARG 219 -0.88384 31 THR 41 ARG 80 -0.31706 32 THR 41 LEU 220 -0.32720 33 ALA 42 ARG 80 -0.34566 34 GLU 43 ASN 45 -0.64447 35 GLU 43 PRO 79 -0.83372 36 ASP 44 ALA 78 -0.30359 37 SER 47 ASP 73 -0.32000 38 SER 47 GLY 74 -0.37937 39 ALA 48 LEU 72 -0.43832 40 VAL 49 THR 223 -0.80836 41 SER 50 PHE 70 -0.67633 42 ILE 51 GLN 69 -0.84665 43 HIS 52 GLY 68 -0.62857 44 VAL 53 SER 66 -0.89585 45 LEU 54 ASN 64 -0.33089 46 LEU 54 LYS 65 -0.56742 47 GLN 55 ASN 64 -0.31462 48 ARG 60 ALA 62 -0.94755 49 ALA 61 ASP 63 -0.83764 50 ILE 85 ALA 101 -0.49776 51 ILE 85 LYS 102 -0.31692 52 GLU 86 ALA 101 -0.31637 53 PHE 89 HIS 98 -0.43595 54 ASP 90 LEU 97 -0.70099 55 ILE 91 GLY 95 -0.48568 56 ILE 91 ILE 96 -0.42780 57 ASP 92 ASP 94 -0.94251 58 ILE 96 ILE 114 -0.35177 59 LEU 97 THR 113 -0.51497 60 HIS 98 ILE 112 -0.55094 61 VAL 99 LYS 111 -0.48205 62 SER 100 GLU 109 -0.41305 63 SER 100 GLN 110 -0.53220 64 ALA 101 LYS 108 -0.33474 65 ALA 101 GLU 109 -0.30501 66 LYS 102 GLY 107 -0.53255 67 ASP 103 ASN 105 -0.73082 68 LYS 115 SER 117 -0.88813 69 LEU 120 GLU 124 -0.46676 70 ASN 121 ASP 123 -1.10824 71 ASN 121 GLU 124 -0.73179 72 GLU 122 GLU 124 -1.84027 73 GLU 122 ILE 125 -0.55212 74 ASP 123 ILE 125 -0.94705 75 ASP 123 GLN 126 -0.40883 76 GLU 124 GLN 126 -1.21389 77 GLU 124 LYS 127 -0.65460 78 ILE 125 LYS 127 -1.81537 79 ILE 125 MET 128 -0.42727 80 GLN 126 MET 128 -1.37646 81 GLN 126 VAL 129 -0.68827 82 LYS 127 VAL 129 -1.29722 83 LYS 127 ARG 130 -0.44939 84 MET 128 ARG 130 -0.70473 85 MET 128 ASP 131 -0.40803 86 VAL 129 ASP 131 -1.10640 87 ASP 131 GLU 133 -1.18035 88 ASP 131 ALA 134 -0.39770 89 ALA 132 ALA 134 -0.82107 90 ALA 132 ASN 135 -0.66864 91 GLU 133 ASN 135 -1.95278 92 ASN 135 GLU 137 -1.07551 93 ASN 135 ALA 138 -0.46561 94 ALA 136 ALA 138 -1.07941 95 ALA 136 ASP 139 -0.57523 96 GLU 137 ASP 139 -2.17367 97 GLU 137 ARG 140 -0.72052 98 ALA 138 ARG 140 -1.23338 99 ALA 138 LYS 141 -0.63003 100 ASP 139 LYS 141 -1.18580 101 ASP 139 PHE 142 -0.34404 102 ARG 140 PHE 142 -0.63475 103 ARG 140 GLU 143 -0.42822 104 LYS 141 GLU 143 -1.40417 105 LYS 141 GLU 144 -0.40668 106 PHE 142 GLU 144 -0.86241 107 PHE 142 LEU 145 -0.40800 108 GLU 143 LEU 145 -1.79441 109 GLU 143 VAL 146 -0.43814 110 GLU 144 VAL 146 -0.68531 111 GLU 144 GLN 147 -0.37387 112 LEU 145 GLN 147 -1.21073 113 LEU 145 THR 148 -0.36125 114 VAL 146 THR 148 -0.66646 115 VAL 146 ARG 149 -0.40948 116 GLN 147 ARG 149 -1.07633 117 GLN 147 ASN 150 -0.42948 118 THR 148 ASN 150 -0.88384 119 THR 148 GLN 151 -0.32466 120 ARG 149 GLN 151 -1.76763 121 ARG 149 GLY 152 -0.57233 122 ASN 150 GLY 152 -1.11447 123 ASN 150 ASP 153 -0.35052 124 GLN 151 ASP 153 -1.09148 125 GLN 151 HIS 154 -0.55001 126 GLY 152 HIS 154 -1.83420 127 GLY 152 LEU 155 -0.76236 128 ASP 153 LEU 155 -1.28338 129 ASP 153 LEU 156 -0.54949 130 HIS 154 LEU 156 -1.03276 131 HIS 154 HIS 157 -0.52384 132 LEU 155 HIS 157 -0.95236 133 LEU 155 SER 158 -0.49636 134 LEU 156 SER 158 -0.97870 135 LEU 156 THR 159 -0.56311 136 HIS 157 THR 159 -1.01285 137 SER 158 LYS 161 -0.30973 138 THR 159 LYS 161 -1.14458 139 THR 159 GLN 162 -0.31142 140 ARG 160 GLN 162 -0.52562 141 LYS 161 VAL 163 -1.62954 142 LYS 161 GLU 164 -0.41991 143 GLN 162 GLU 164 -0.69670 144 GLN 162 GLU 165 -0.30143 145 VAL 163 GLU 165 -1.08503 146 VAL 163 ALA 166 -0.45771 147 GLU 164 ALA 166 -1.42391 148 ALA 166 ASP 168 -1.05299 149 ALA 166 LYS 169 -0.49755 150 GLY 167 LYS 169 -0.72810 151 PRO 171 ASP 173 -1.24533 152 PRO 171 ASP 174 -0.64070 153 ALA 172 ASP 174 -1.35068 154 ALA 172 LYS 175 -0.44980 155 ASP 173 LYS 175 -0.83920 156 ASP 174 THR 176 -0.79558 157 LYS 175 ALA 177 -0.80693 158 LYS 175 ILE 178 -0.40894 159 THR 176 ILE 178 -1.04335 160 THR 176 GLU 179 -0.41152 161 ALA 177 GLU 179 -1.01008 162 ALA 177 SER 180 -0.55568 163 ILE 178 SER 180 -1.43018 164 ILE 178 ALA 181 -0.61495 165 GLU 179 ALA 181 -1.03423 166 GLU 179 LEU 182 -0.40154 167 SER 180 LEU 182 -1.00935 168 SER 180 THR 183 -0.41066 169 ALA 181 THR 183 -1.13266 170 ALA 181 ALA 184 -0.48453 171 LEU 182 ALA 184 -1.14706 172 LEU 182 LEU 185 -0.50663 173 THR 183 LEU 185 -1.19645 174 THR 183 GLU 186 -0.45220 175 ALA 184 GLU 186 -1.13711 176 ALA 184 THR 187 -0.56998 177 LEU 185 THR 187 -1.31563 178 LEU 185 ALA 188 -0.55110 179 GLU 186 ALA 188 -1.08533 180 GLU 186 LEU 189 -0.35489 181 THR 187 LEU 189 -1.06136 182 ALA 188 LYS 190 -0.72414 183 ASP 193 ALA 195 -1.06387 184 ASP 193 ALA 196 -0.41077 185 LYS 194 ALA 196 -1.07286 186 LYS 194 ILE 197 -0.57018 187 ALA 195 ILE 197 -1.39137 188 ALA 195 GLU 198 -0.82196 189 ALA 196 GLU 198 -1.38056 190 ALA 196 ALA 199 -0.41229 191 ILE 197 ALA 199 -0.79409 192 ILE 197 LYS 200 -0.37721 193 GLU 198 LYS 200 -0.95002 194 GLU 198 MET 201 -0.35642 195 ALA 199 MET 201 -0.90478 196 ALA 199 GLN 202 -0.43129 197 LYS 200 GLN 202 -1.88213 198 LYS 200 GLU 203 -0.60512 199 MET 201 GLU 203 -1.20125 200 MET 201 LEU 204 -0.53174 201 GLN 202 LEU 204 -1.46938 202 GLN 202 ALA 205 -0.70019 203 GLU 203 ALA 205 -1.33039 204 GLU 203 GLN 206 -0.38375 205 LEU 204 GLN 206 -0.91508 206 LEU 204 VAL 207 -0.36498 207 ALA 205 VAL 207 -0.66996 208 SER 208 LYS 210 -0.94740 209 SER 208 LEU 211 -0.37310 210 GLN 209 LEU 211 -0.83514 211 GLN 209 MET 212 -0.34813 212 LYS 210 MET 212 -1.19726 213 LYS 210 GLU 213 -0.47277 214 LEU 211 GLU 213 -1.26235 215 LEU 211 ILE 214 -0.68394 216 MET 212 ILE 214 -1.28428 217 MET 212 ALA 215 -0.58638 218 GLU 213 ALA 215 -0.97325 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.57755 2 VAL 7 THR 29 -0.58870 3 PRO 9 LYS 27 -0.37760 4 LEU 10 ALA 26 -0.46507 5 SER 11 ILE 25 -0.73761 6 SER 11 GLN 55 -0.92057 7 LEU 12 THR 23 -0.48008 8 LEU 12 LEU 54 -0.66717 9 GLY 13 THR 22 -0.41297 10 GLY 13 VAL 53 -0.55445 11 ILE 14 MET 21 -0.41346 12 GLU 15 VAL 20 -0.77662 13 THR 16 GLY 18 -1.29555 14 THR 16 LEU 221 -0.32521 15 GLY 19 ARG 60 -0.67864 16 VAL 20 LYS 59 -0.45818 17 ALA 26 ASN 28 -0.53430 18 PRO 32 ILE 91 -0.34928 19 THR 33 ASP 90 -0.46245 20 LYS 34 PHE 89 -0.43795 21 HIS 35 THR 88 -0.44504 22 SER 36 VAL 87 -0.44105 23 PHE 39 ARG 219 -0.88384 24 THR 41 LEU 220 -0.32720 25 ALA 42 ARG 80 -0.34566 26 GLU 43 ASN 45 -0.64447 27 GLU 43 PRO 79 -0.83372 28 ASP 44 ALA 78 -0.30359 29 SER 47 GLY 74 -0.37937 30 ALA 48 LEU 72 -0.43832 31 VAL 49 THR 223 -0.80836 32 SER 50 PHE 70 -0.67633 33 ILE 51 GLN 69 -0.84665 34 HIS 52 GLY 68 -0.62857 35 VAL 53 SER 66 -0.89585 36 LEU 54 LYS 65 -0.56742 37 GLN 55 ASN 64 -0.31462 38 ARG 60 ALA 62 -0.94755 39 ALA 61 ASP 63 -0.83764 40 ILE 85 ALA 101 -0.49776 41 PHE 89 HIS 98 -0.43595 42 ASP 90 LEU 97 -0.70099 43 ILE 91 GLY 95 -0.48568 44 ASP 92 ASP 94 -0.94251 45 ILE 96 ILE 114 -0.35177 46 LEU 97 THR 113 -0.51497 47 HIS 98 ILE 112 -0.55094 48 VAL 99 LYS 111 -0.48205 49 SER 100 GLN 110 -0.53220 50 ALA 101 LYS 108 -0.33474 51 LYS 102 GLY 107 -0.53255 52 ASP 103 ASN 105 -0.73082 53 LYS 115 SER 117 -0.88813 54 LEU 120 GLU 124 -0.46676 55 ASN 121 ASP 123 -1.10824 56 ASN 121 GLU 124 -0.73179 57 GLU 122 GLU 124 -1.84027 58 GLU 122 ILE 125 -0.55212 59 ASP 123 ILE 125 -0.94705 60 ASP 123 GLN 126 -0.40883 61 GLU 124 GLN 126 -1.21389 62 GLU 124 LYS 127 -0.65460 63 ILE 125 LYS 127 -1.81537 64 ILE 125 MET 128 -0.42727 65 GLN 126 MET 128 -1.37646 66 GLN 126 VAL 129 -0.68827 67 LYS 127 VAL 129 -1.29722 68 LYS 127 ARG 130 -0.44939 69 MET 128 ARG 130 -0.70473 70 MET 128 ASP 131 -0.40803 71 VAL 129 ASP 131 -1.10640 72 ASP 131 GLU 133 -1.18035 73 ASP 131 ALA 134 -0.39770 74 ALA 132 ALA 134 -0.82107 75 ALA 132 ASN 135 -0.66864 76 GLU 133 ASN 135 -1.95278 77 ASN 135 GLU 137 -1.07551 78 ASN 135 ALA 138 -0.46561 79 ALA 136 ALA 138 -1.07941 80 ALA 136 ASP 139 -0.57523 81 GLU 137 ASP 139 -2.17367 82 GLU 137 ARG 140 -0.72052 83 ALA 138 ARG 140 -1.23338 84 ALA 138 LYS 141 -0.63003 85 ASP 139 LYS 141 -1.18580 86 ASP 139 PHE 142 -0.34404 87 ARG 140 PHE 142 -0.63475 88 ARG 140 GLU 143 -0.42822 89 LYS 141 GLU 143 -1.40417 90 LYS 141 GLU 144 -0.40668 91 PHE 142 GLU 144 -0.86241 92 PHE 142 LEU 145 -0.40800 93 GLU 143 LEU 145 -1.79441 94 GLU 143 VAL 146 -0.43814 95 GLU 144 VAL 146 -0.68531 96 GLU 144 GLN 147 -0.37387 97 LEU 145 GLN 147 -1.21073 98 LEU 145 THR 148 -0.36125 99 VAL 146 THR 148 -0.66646 100 VAL 146 ARG 149 -0.40948 101 GLN 147 ARG 149 -1.07633 102 GLN 147 ASN 150 -0.42948 103 THR 148 ASN 150 -0.88384 104 THR 148 GLN 151 -0.32466 105 ARG 149 GLN 151 -1.76763 106 ARG 149 GLY 152 -0.57233 107 ASN 150 GLY 152 -1.11447 108 ASN 150 ASP 153 -0.35052 109 GLN 151 ASP 153 -1.09148 110 GLN 151 HIS 154 -0.55001 111 GLY 152 HIS 154 -1.83420 112 GLY 152 LEU 155 -0.76236 113 ASP 153 LEU 155 -1.28338 114 ASP 153 LEU 156 -0.54949 115 HIS 154 LEU 156 -1.03276 116 HIS 154 HIS 157 -0.52384 117 LEU 155 HIS 157 -0.95236 118 LEU 155 SER 158 -0.49636 119 LEU 156 SER 158 -0.97870 120 LEU 156 THR 159 -0.56311 121 HIS 157 THR 159 -1.01285 122 SER 158 LYS 161 -0.30973 123 THR 159 LYS 161 -1.14458 124 THR 159 GLN 162 -0.31142 125 ARG 160 GLN 162 -0.52562 126 LYS 161 VAL 163 -1.62954 127 LYS 161 GLU 164 -0.41991 128 GLN 162 GLU 164 -0.69670 129 GLN 162 GLU 165 -0.30143 130 VAL 163 GLU 165 -1.08503 131 VAL 163 ALA 166 -0.45771 132 GLU 164 ALA 166 -1.42391 133 ALA 166 ASP 168 -1.05299 134 ALA 166 LYS 169 -0.49755 135 GLY 167 LYS 169 -0.72810 136 PRO 171 ASP 173 -1.24533 137 PRO 171 ASP 174 -0.64070 138 ALA 172 ASP 174 -1.35068 139 ALA 172 LYS 175 -0.44980 140 ASP 173 LYS 175 -0.83920 141 ASP 174 THR 176 -0.79558 142 LYS 175 ALA 177 -0.80693 143 LYS 175 ILE 178 -0.40894 144 THR 176 ILE 178 -1.04335 145 THR 176 GLU 179 -0.41152 146 ALA 177 GLU 179 -1.01008 147 ALA 177 SER 180 -0.55568 148 ILE 178 SER 180 -1.43018 149 ILE 178 ALA 181 -0.61495 150 GLU 179 ALA 181 -1.03423 151 GLU 179 LEU 182 -0.40154 152 SER 180 LEU 182 -1.00935 153 SER 180 THR 183 -0.41066 154 ALA 181 THR 183 -1.13266 155 ALA 181 ALA 184 -0.48453 156 LEU 182 ALA 184 -1.14706 157 LEU 182 LEU 185 -0.50663 158 THR 183 LEU 185 -1.19645 159 THR 183 GLU 186 -0.45220 160 ALA 184 GLU 186 -1.13711 161 ALA 184 THR 187 -0.56998 162 LEU 185 THR 187 -1.31563 163 LEU 185 ALA 188 -0.55110 164 GLU 186 ALA 188 -1.08533 165 GLU 186 LEU 189 -0.35489 166 THR 187 LEU 189 -1.06136 167 ALA 188 LYS 190 -0.72414 168 ASP 193 ALA 195 -1.06387 169 ASP 193 ALA 196 -0.41077 170 LYS 194 ALA 196 -1.07286 171 LYS 194 ILE 197 -0.57018 172 ALA 195 ILE 197 -1.39137 173 ALA 195 GLU 198 -0.82196 174 ALA 196 GLU 198 -1.38056 175 ALA 196 ALA 199 -0.41229 176 ILE 197 ALA 199 -0.79409 177 ILE 197 LYS 200 -0.37721 178 GLU 198 LYS 200 -0.95002 179 GLU 198 MET 201 -0.35642 180 ALA 199 MET 201 -0.90478 181 ALA 199 GLN 202 -0.43129 182 LYS 200 GLN 202 -1.88213 183 LYS 200 GLU 203 -0.60512 184 MET 201 GLU 203 -1.20125 185 MET 201 LEU 204 -0.53174 186 GLN 202 LEU 204 -1.46938 187 GLN 202 ALA 205 -0.70019 188 GLU 203 ALA 205 -1.33039 189 GLU 203 GLN 206 -0.38375 190 LEU 204 GLN 206 -0.91508 191 LEU 204 VAL 207 -0.36498 192 ALA 205 VAL 207 -0.66996 193 SER 208 LYS 210 -0.94740 194 SER 208 LEU 211 -0.37310 195 GLN 209 LEU 211 -0.83514 196 GLN 209 MET 212 -0.34813 197 LYS 210 MET 212 -1.19726 198 LYS 210 GLU 213 -0.47277 199 LEU 211 GLU 213 -1.26235 200 LEU 211 ILE 214 -0.68394 201 MET 212 ILE 214 -1.28428 202 MET 212 ALA 215 -0.58638 203 GLU 213 ALA 215 -0.97325 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 52 55 66 63 antiparallel beta 8 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.396525806887690 1 roznica 0.396159137182130 1 roznica 0.395764332696662 1 roznica 0.395342532317185 1 roznica 0.394894918686469 1 roznica 0.394422710229787 1 roznica 0.393927153484126 1 roznica 0.393409515751600 1 roznica 0.392871078045817 1 roznica 0.392313128379294 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 PRO 79 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 ASN 45 PRO 77 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 ILE 114 ALA 116 188 ILE 114 SER 117 189 LYS 115 SER 117 190 ALA 116 SER 118 191 LEU 120 GLU 122 192 LEU 120 ASP 123 193 LEU 120 GLU 124 194 ASN 121 ASP 123 195 ASN 121 GLU 124 196 ASN 121 ILE 125 197 GLU 122 GLU 124 198 GLU 122 ILE 125 199 ASP 123 ILE 125 200 ASP 123 GLN 126 201 ASP 123 LYS 127 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 ALA 134 ALA 136 225 ASN 135 GLU 137 226 ASN 135 ALA 138 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 GLU 137 ASP 139 230 GLU 137 ARG 140 231 GLU 137 LYS 141 232 ALA 138 ARG 140 233 ALA 138 LYS 141 234 ALA 138 PHE 142 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ASP 139 GLU 143 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 LYS 141 GLU 143 241 LYS 141 GLU 144 242 PHE 142 GLU 144 243 PHE 142 LEU 145 244 GLU 143 LEU 145 245 GLU 143 VAL 146 246 GLU 144 VAL 146 247 GLU 144 GLN 147 248 LEU 145 GLN 147 249 LEU 145 THR 148 250 LEU 145 ARG 149 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 LYS 194 ALA 196 348 LYS 194 ILE 197 349 LYS 194 GLU 198 350 ALA 195 ILE 197 351 ALA 195 GLU 198 352 ALA 195 ALA 199 353 ALA 196 GLU 198 354 ALA 196 ALA 199 355 ILE 197 ALA 199 356 ILE 197 LYS 200 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 LYS 200 LEU 204 364 MET 201 GLU 203 365 MET 201 LEU 204 366 MET 201 ALA 205 367 GLN 202 LEU 204 368 GLN 202 ALA 205 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.866500158685 VDW energy between peptide-group centers: -384.445171324366 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.57958 2 VAL 7 ASN 28 -0.58485 3 VAL 7 THR 29 -0.59093 4 PRO 9 LYS 27 -0.37859 5 LEU 10 ALA 26 -0.46162 6 LEU 10 GLN 55 -0.48880 7 SER 11 ILE 25 -0.74419 8 SER 11 GLN 55 -0.91888 9 LEU 12 THR 23 -0.48174 10 LEU 12 LEU 24 -0.38466 11 LEU 12 LEU 54 -0.66840 12 GLY 13 MET 21 -0.32003 13 GLY 13 THR 22 -0.40901 14 GLY 13 VAL 53 -0.55645 15 ILE 14 MET 21 -0.41213 16 GLU 15 GLY 19 -0.47800 17 GLU 15 VAL 20 -0.77686 18 THR 16 GLY 18 -1.29841 19 THR 16 LEU 221 -0.32250 20 GLY 19 ARG 60 -0.68525 21 VAL 20 LYS 59 -0.45875 22 VAL 20 ARG 60 -0.61118 23 ALA 26 ASN 28 -0.53742 24 PRO 32 ILE 91 -0.35336 25 THR 33 ASP 90 -0.46503 26 LYS 34 THR 88 -0.31605 27 LYS 34 PHE 89 -0.44085 28 HIS 35 THR 88 -0.44685 29 SER 36 VAL 87 -0.43669 30 PHE 39 ARG 219 -0.87912 31 THR 41 ARG 80 -0.31604 32 THR 41 LEU 220 -0.32478 33 ALA 42 ARG 80 -0.33471 34 GLU 43 ASN 45 -0.64835 35 GLU 43 PRO 79 -0.79478 36 ASP 44 ALA 78 -0.30304 37 SER 47 ASP 73 -0.32061 38 SER 47 GLY 74 -0.37899 39 ALA 48 LEU 72 -0.43643 40 VAL 49 THR 223 -0.80936 41 SER 50 PHE 70 -0.68041 42 ILE 51 GLN 69 -0.85198 43 HIS 52 GLY 68 -0.62647 44 VAL 53 SER 66 -0.89138 45 LEU 54 ASN 64 -0.32808 46 LEU 54 LYS 65 -0.56789 47 GLN 55 ASN 64 -0.31306 48 ARG 60 ALA 62 -0.94728 49 ALA 61 ASP 63 -0.83316 50 ILE 85 ALA 101 -0.49771 51 ILE 85 LYS 102 -0.31810 52 GLU 86 ALA 101 -0.31830 53 PHE 89 HIS 98 -0.43619 54 ASP 90 LEU 97 -0.69681 55 ILE 91 GLY 95 -0.48266 56 ILE 91 ILE 96 -0.42842 57 ASP 92 ASP 94 -0.93192 58 ILE 96 ILE 114 -0.34977 59 LEU 97 THR 113 -0.51832 60 HIS 98 ILE 112 -0.55744 61 VAL 99 LYS 111 -0.47542 62 SER 100 GLU 109 -0.40736 63 SER 100 GLN 110 -0.52843 64 ALA 101 LYS 108 -0.33150 65 ALA 101 GLU 109 -0.30224 66 LYS 102 GLY 107 -0.52831 67 ASP 103 ASN 105 -0.72349 68 LYS 115 SER 117 -0.88571 69 LEU 120 GLU 124 -0.46323 70 ASN 121 ASP 123 -1.10283 71 ASN 121 GLU 124 -0.70928 72 GLU 122 GLU 124 -1.77513 73 GLU 122 ILE 125 -0.54687 74 ASP 123 ILE 125 -0.96484 75 ASP 123 GLN 126 -0.41629 76 GLU 124 GLN 126 -1.24471 77 GLU 124 LYS 127 -0.65536 78 ILE 125 LYS 127 -1.79317 79 ILE 125 MET 128 -0.42844 80 GLN 126 MET 128 -1.36513 81 GLN 126 VAL 129 -0.68340 82 LYS 127 VAL 129 -1.32902 83 LYS 127 ARG 130 -0.45394 84 MET 128 ARG 130 -0.71138 85 MET 128 ASP 131 -0.40651 86 VAL 129 ASP 131 -1.10141 87 ASP 131 GLU 133 -1.21642 88 ASP 131 ALA 134 -0.40293 89 ALA 132 ALA 134 -0.83063 90 ALA 132 ASN 135 -0.64649 91 GLU 133 ASN 135 -1.83024 92 ASN 135 GLU 137 -1.12231 93 ASN 135 ALA 138 -0.47789 94 ALA 136 ALA 138 -1.08021 95 ALA 136 ASP 139 -0.57692 96 GLU 137 ASP 139 -2.10940 97 GLU 137 ARG 140 -0.70770 98 ALA 138 ARG 140 -1.23741 99 ALA 138 LYS 141 -0.62655 100 ASP 139 LYS 141 -1.18640 101 ASP 139 PHE 142 -0.34998 102 ARG 140 PHE 142 -0.64500 103 ARG 140 GLU 143 -0.43455 104 LYS 141 GLU 143 -1.42791 105 LYS 141 GLU 144 -0.40926 106 PHE 142 GLU 144 -0.86042 107 PHE 142 LEU 145 -0.40564 108 GLU 143 LEU 145 -1.74573 109 GLU 143 VAL 146 -0.43281 110 GLU 144 VAL 146 -0.68744 111 GLU 144 GLN 147 -0.36951 112 LEU 145 GLN 147 -1.19312 113 LEU 145 THR 148 -0.36244 114 VAL 146 THR 148 -0.66825 115 VAL 146 ARG 149 -0.41503 116 GLN 147 ARG 149 -1.09686 117 GLN 147 ASN 150 -0.43258 118 THR 148 ASN 150 -0.88904 119 THR 148 GLN 151 -0.32858 120 ARG 149 GLN 151 -1.73681 121 ARG 149 GLY 152 -0.56193 122 ASN 150 GLY 152 -1.10980 123 ASN 150 ASP 153 -0.35159 124 GLN 151 ASP 153 -1.09567 125 GLN 151 HIS 154 -0.55113 126 GLY 152 HIS 154 -1.81138 127 GLY 152 LEU 155 -0.75955 128 ASP 153 LEU 155 -1.28313 129 ASP 153 LEU 156 -0.55132 130 HIS 154 LEU 156 -1.02964 131 HIS 154 HIS 157 -0.52442 132 LEU 155 HIS 157 -0.95517 133 LEU 155 SER 158 -0.49753 134 LEU 156 SER 158 -0.97313 135 LEU 156 THR 159 -0.55451 136 HIS 157 THR 159 -1.00903 137 SER 158 LYS 161 -0.31933 138 THR 159 LYS 161 -1.16941 139 THR 159 GLN 162 -0.31370 140 ARG 160 GLN 162 -0.52858 141 LYS 161 VAL 163 -1.57912 142 LYS 161 GLU 164 -0.41689 143 GLN 162 GLU 164 -0.72205 144 GLN 162 GLU 165 -0.30795 145 VAL 163 GLU 165 -1.09816 146 VAL 163 ALA 166 -0.45530 147 GLU 164 ALA 166 -1.40042 148 ALA 166 ASP 168 -1.04905 149 ALA 166 LYS 169 -0.49520 150 GLY 167 LYS 169 -0.72309 151 PRO 171 ASP 173 -1.24324 152 PRO 171 ASP 174 -0.63882 153 ALA 172 ASP 174 -1.35387 154 ALA 172 LYS 175 -0.44777 155 ASP 173 LYS 175 -0.83466 156 ASP 174 THR 176 -0.79674 157 LYS 175 ALA 177 -0.81380 158 LYS 175 ILE 178 -0.40991 159 THR 176 ILE 178 -1.03885 160 THR 176 GLU 179 -0.40990 161 ALA 177 GLU 179 -1.01045 162 ALA 177 SER 180 -0.55244 163 ILE 178 SER 180 -1.42336 164 ILE 178 ALA 181 -0.61492 165 GLU 179 ALA 181 -1.04665 166 GLU 179 LEU 182 -0.40800 167 SER 180 LEU 182 -1.01803 168 SER 180 THR 183 -0.41446 169 ALA 181 THR 183 -1.13643 170 ALA 181 ALA 184 -0.48586 171 LEU 182 ALA 184 -1.14619 172 LEU 182 LEU 185 -0.50585 173 THR 183 LEU 185 -1.19137 174 THR 183 GLU 186 -0.44901 175 ALA 184 GLU 186 -1.13669 176 ALA 184 THR 187 -0.57172 177 LEU 185 THR 187 -1.31825 178 LEU 185 ALA 188 -0.55572 179 GLU 186 ALA 188 -1.09638 180 GLU 186 LEU 189 -0.35741 181 THR 187 LEU 189 -1.05155 182 ALA 188 LYS 190 -0.72037 183 ASP 193 ALA 195 -1.05011 184 ASP 193 ALA 196 -0.40854 185 LYS 194 ALA 196 -1.07382 186 LYS 194 ILE 197 -0.56955 187 ALA 195 ILE 197 -1.38818 188 ALA 195 GLU 198 -0.82183 189 ALA 196 GLU 198 -1.38292 190 ALA 196 ALA 199 -0.41693 191 ILE 197 ALA 199 -0.79190 192 ILE 197 LYS 200 -0.38269 193 GLU 198 LYS 200 -0.97564 194 GLU 198 MET 201 -0.36043 195 ALA 199 MET 201 -0.88944 196 ALA 199 GLN 202 -0.42996 197 LYS 200 GLN 202 -1.86216 198 LYS 200 GLU 203 -0.60092 199 MET 201 GLU 203 -1.20068 200 MET 201 LEU 204 -0.53300 201 GLN 202 LEU 204 -1.46732 202 GLN 202 ALA 205 -0.69880 203 GLU 203 ALA 205 -1.33365 204 GLU 203 GLN 206 -0.38388 205 LEU 204 GLN 206 -0.91438 206 LEU 204 VAL 207 -0.36629 207 ALA 205 VAL 207 -0.67227 208 SER 208 LYS 210 -0.94041 209 SER 208 LEU 211 -0.37356 210 GLN 209 LEU 211 -0.83662 211 GLN 209 MET 212 -0.34885 212 LYS 210 MET 212 -1.20008 213 LYS 210 GLU 213 -0.47343 214 LEU 211 GLU 213 -1.26742 215 LEU 211 ILE 214 -0.68652 216 MET 212 ILE 214 -1.28308 217 MET 212 ALA 215 -0.59082 218 GLU 213 ALA 215 -0.98344 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.57958 2 VAL 7 THR 29 -0.59093 3 PRO 9 LYS 27 -0.37859 4 LEU 10 ALA 26 -0.46162 5 SER 11 ILE 25 -0.74419 6 SER 11 GLN 55 -0.91888 7 LEU 12 THR 23 -0.48174 8 LEU 12 LEU 54 -0.66840 9 GLY 13 THR 22 -0.40901 10 GLY 13 VAL 53 -0.55645 11 ILE 14 MET 21 -0.41213 12 GLU 15 VAL 20 -0.77686 13 THR 16 GLY 18 -1.29841 14 THR 16 LEU 221 -0.32250 15 GLY 19 ARG 60 -0.68525 16 VAL 20 LYS 59 -0.45875 17 ALA 26 ASN 28 -0.53742 18 PRO 32 ILE 91 -0.35336 19 THR 33 ASP 90 -0.46503 20 LYS 34 PHE 89 -0.44085 21 HIS 35 THR 88 -0.44685 22 SER 36 VAL 87 -0.43669 23 PHE 39 ARG 219 -0.87912 24 THR 41 LEU 220 -0.32478 25 ALA 42 ARG 80 -0.33471 26 GLU 43 ASN 45 -0.64835 27 GLU 43 PRO 79 -0.79478 28 ASP 44 ALA 78 -0.30304 29 SER 47 GLY 74 -0.37899 30 ALA 48 LEU 72 -0.43643 31 VAL 49 THR 223 -0.80936 32 SER 50 PHE 70 -0.68041 33 ILE 51 GLN 69 -0.85198 34 HIS 52 GLY 68 -0.62647 35 VAL 53 SER 66 -0.89138 36 LEU 54 LYS 65 -0.56789 37 GLN 55 ASN 64 -0.31306 38 ARG 60 ALA 62 -0.94728 39 ALA 61 ASP 63 -0.83316 40 ILE 85 ALA 101 -0.49771 41 PHE 89 HIS 98 -0.43619 42 ASP 90 LEU 97 -0.69681 43 ILE 91 GLY 95 -0.48266 44 ASP 92 ASP 94 -0.93192 45 ILE 96 ILE 114 -0.34977 46 LEU 97 THR 113 -0.51832 47 HIS 98 ILE 112 -0.55744 48 VAL 99 LYS 111 -0.47542 49 SER 100 GLN 110 -0.52843 50 ALA 101 LYS 108 -0.33150 51 LYS 102 GLY 107 -0.52831 52 ASP 103 ASN 105 -0.72349 53 LYS 115 SER 117 -0.88571 54 LEU 120 GLU 124 -0.46323 55 ASN 121 ASP 123 -1.10283 56 ASN 121 GLU 124 -0.70928 57 GLU 122 GLU 124 -1.77513 58 GLU 122 ILE 125 -0.54687 59 ASP 123 ILE 125 -0.96484 60 ASP 123 GLN 126 -0.41629 61 GLU 124 GLN 126 -1.24471 62 GLU 124 LYS 127 -0.65536 63 ILE 125 LYS 127 -1.79317 64 ILE 125 MET 128 -0.42844 65 GLN 126 MET 128 -1.36513 66 GLN 126 VAL 129 -0.68340 67 LYS 127 VAL 129 -1.32902 68 LYS 127 ARG 130 -0.45394 69 MET 128 ARG 130 -0.71138 70 MET 128 ASP 131 -0.40651 71 VAL 129 ASP 131 -1.10141 72 ASP 131 GLU 133 -1.21642 73 ASP 131 ALA 134 -0.40293 74 ALA 132 ALA 134 -0.83063 75 ALA 132 ASN 135 -0.64649 76 GLU 133 ASN 135 -1.83024 77 ASN 135 GLU 137 -1.12231 78 ASN 135 ALA 138 -0.47789 79 ALA 136 ALA 138 -1.08021 80 ALA 136 ASP 139 -0.57692 81 GLU 137 ASP 139 -2.10940 82 GLU 137 ARG 140 -0.70770 83 ALA 138 ARG 140 -1.23741 84 ALA 138 LYS 141 -0.62655 85 ASP 139 LYS 141 -1.18640 86 ASP 139 PHE 142 -0.34998 87 ARG 140 PHE 142 -0.64500 88 ARG 140 GLU 143 -0.43455 89 LYS 141 GLU 143 -1.42791 90 LYS 141 GLU 144 -0.40926 91 PHE 142 GLU 144 -0.86042 92 PHE 142 LEU 145 -0.40564 93 GLU 143 LEU 145 -1.74573 94 GLU 143 VAL 146 -0.43281 95 GLU 144 VAL 146 -0.68744 96 GLU 144 GLN 147 -0.36951 97 LEU 145 GLN 147 -1.19312 98 LEU 145 THR 148 -0.36244 99 VAL 146 THR 148 -0.66825 100 VAL 146 ARG 149 -0.41503 101 GLN 147 ARG 149 -1.09686 102 GLN 147 ASN 150 -0.43258 103 THR 148 ASN 150 -0.88904 104 THR 148 GLN 151 -0.32858 105 ARG 149 GLN 151 -1.73681 106 ARG 149 GLY 152 -0.56193 107 ASN 150 GLY 152 -1.10980 108 ASN 150 ASP 153 -0.35159 109 GLN 151 ASP 153 -1.09567 110 GLN 151 HIS 154 -0.55113 111 GLY 152 HIS 154 -1.81138 112 GLY 152 LEU 155 -0.75955 113 ASP 153 LEU 155 -1.28313 114 ASP 153 LEU 156 -0.55132 115 HIS 154 LEU 156 -1.02964 116 HIS 154 HIS 157 -0.52442 117 LEU 155 HIS 157 -0.95517 118 LEU 155 SER 158 -0.49753 119 LEU 156 SER 158 -0.97313 120 LEU 156 THR 159 -0.55451 121 HIS 157 THR 159 -1.00903 122 SER 158 LYS 161 -0.31933 123 THR 159 LYS 161 -1.16941 124 THR 159 GLN 162 -0.31370 125 ARG 160 GLN 162 -0.52858 126 LYS 161 VAL 163 -1.57912 127 LYS 161 GLU 164 -0.41689 128 GLN 162 GLU 164 -0.72205 129 GLN 162 GLU 165 -0.30795 130 VAL 163 GLU 165 -1.09816 131 VAL 163 ALA 166 -0.45530 132 GLU 164 ALA 166 -1.40042 133 ALA 166 ASP 168 -1.04905 134 ALA 166 LYS 169 -0.49520 135 GLY 167 LYS 169 -0.72309 136 PRO 171 ASP 173 -1.24324 137 PRO 171 ASP 174 -0.63882 138 ALA 172 ASP 174 -1.35387 139 ALA 172 LYS 175 -0.44777 140 ASP 173 LYS 175 -0.83466 141 ASP 174 THR 176 -0.79674 142 LYS 175 ALA 177 -0.81380 143 LYS 175 ILE 178 -0.40991 144 THR 176 ILE 178 -1.03885 145 THR 176 GLU 179 -0.40990 146 ALA 177 GLU 179 -1.01045 147 ALA 177 SER 180 -0.55244 148 ILE 178 SER 180 -1.42336 149 ILE 178 ALA 181 -0.61492 150 GLU 179 ALA 181 -1.04665 151 GLU 179 LEU 182 -0.40800 152 SER 180 LEU 182 -1.01803 153 SER 180 THR 183 -0.41446 154 ALA 181 THR 183 -1.13643 155 ALA 181 ALA 184 -0.48586 156 LEU 182 ALA 184 -1.14619 157 LEU 182 LEU 185 -0.50585 158 THR 183 LEU 185 -1.19137 159 THR 183 GLU 186 -0.44901 160 ALA 184 GLU 186 -1.13669 161 ALA 184 THR 187 -0.57172 162 LEU 185 THR 187 -1.31825 163 LEU 185 ALA 188 -0.55572 164 GLU 186 ALA 188 -1.09638 165 GLU 186 LEU 189 -0.35741 166 THR 187 LEU 189 -1.05155 167 ALA 188 LYS 190 -0.72037 168 ASP 193 ALA 195 -1.05011 169 ASP 193 ALA 196 -0.40854 170 LYS 194 ALA 196 -1.07382 171 LYS 194 ILE 197 -0.56955 172 ALA 195 ILE 197 -1.38818 173 ALA 195 GLU 198 -0.82183 174 ALA 196 GLU 198 -1.38292 175 ALA 196 ALA 199 -0.41693 176 ILE 197 ALA 199 -0.79190 177 ILE 197 LYS 200 -0.38269 178 GLU 198 LYS 200 -0.97564 179 GLU 198 MET 201 -0.36043 180 ALA 199 MET 201 -0.88944 181 ALA 199 GLN 202 -0.42996 182 LYS 200 GLN 202 -1.86216 183 LYS 200 GLU 203 -0.60092 184 MET 201 GLU 203 -1.20068 185 MET 201 LEU 204 -0.53300 186 GLN 202 LEU 204 -1.46732 187 GLN 202 ALA 205 -0.69880 188 GLU 203 ALA 205 -1.33365 189 GLU 203 GLN 206 -0.38388 190 LEU 204 GLN 206 -0.91438 191 LEU 204 VAL 207 -0.36629 192 ALA 205 VAL 207 -0.67227 193 SER 208 LYS 210 -0.94041 194 SER 208 LEU 211 -0.37356 195 GLN 209 LEU 211 -0.83662 196 GLN 209 MET 212 -0.34885 197 LYS 210 MET 212 -1.20008 198 LYS 210 GLU 213 -0.47343 199 LEU 211 GLU 213 -1.26742 200 LEU 211 ILE 214 -0.68652 201 MET 212 ILE 214 -1.28308 202 MET 212 ALA 215 -0.59082 203 GLU 213 ALA 215 -0.98344 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 52 55 66 63 antiparallel beta 8 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.391736891609751 1 roznica 0.391143715130737 1 roznica 0.390534871432005 1 roznica 0.389911617008396 1 roznica 0.389275187711502 1 roznica 0.388626794582824 1 roznica 0.387967620201703 1 roznica 0.387298815538744 1 roznica 0.386621497335166 1 roznica 0.385936745996316 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 GLN 84 75 VAL 38 ASN 218 76 PHE 39 PRO 83 77 PHE 39 GLN 84 78 PHE 39 ASN 218 79 PHE 39 ARG 219 80 PHE 39 LEU 220 81 SER 40 ALA 42 82 SER 40 ARG 80 83 SER 40 GLY 81 84 SER 40 MET 82 85 SER 40 PRO 83 86 SER 40 ARG 219 87 SER 40 LEU 220 88 THR 41 GLU 43 89 THR 41 ARG 80 90 THR 41 LEU 220 91 THR 41 LEU 221 92 ALA 42 PRO 79 93 ALA 42 ARG 80 94 GLU 43 ASN 45 95 GLU 43 PRO 79 96 GLU 43 ARG 80 97 ASP 44 GLN 46 98 ASP 44 PRO 77 99 ASP 44 ALA 78 100 ASP 44 PRO 79 101 ASN 45 SER 47 102 ASN 45 PRO 77 103 GLN 46 ALA 48 104 SER 47 ASP 73 105 SER 47 GLY 74 106 ALA 48 ASN 71 107 ALA 48 LEU 72 108 ALA 48 ASP 73 109 ALA 48 THR 223 110 VAL 49 PHE 70 111 VAL 49 ASN 71 112 VAL 49 LEU 222 113 VAL 49 THR 223 114 SER 50 GLN 69 115 SER 50 PHE 70 116 ILE 51 GLY 68 117 ILE 51 GLN 69 118 HIS 52 SER 66 119 HIS 52 LEU 67 120 HIS 52 GLY 68 121 HIS 52 GLN 69 122 VAL 53 LYS 65 123 VAL 53 SER 66 124 VAL 53 LEU 67 125 LEU 54 ASN 64 126 LEU 54 LYS 65 127 LEU 54 SER 66 128 GLN 55 ASN 64 129 GLY 56 ARG 58 130 GLU 57 LYS 59 131 ARG 58 ARG 60 132 LYS 59 ALA 61 133 ARG 60 ALA 62 134 ARG 60 ASP 63 135 ALA 61 ASP 63 136 ALA 62 ASN 64 137 LYS 65 LEU 67 138 SER 66 GLY 68 139 ILE 75 PRO 77 140 ALA 78 ARG 80 141 PRO 79 GLY 81 142 ARG 80 MET 82 143 GLY 81 PRO 83 144 ILE 85 ALA 101 145 ILE 85 LYS 102 146 GLU 86 SER 100 147 GLU 86 ALA 101 148 VAL 87 VAL 99 149 VAL 87 SER 100 150 THR 88 HIS 98 151 THR 88 VAL 99 152 PHE 89 LEU 97 153 PHE 89 HIS 98 154 ASP 90 ILE 96 155 ASP 90 LEU 97 156 ILE 91 ALA 93 157 ILE 91 ASP 94 158 ILE 91 GLY 95 159 ILE 91 ILE 96 160 ILE 91 LEU 97 161 ASP 92 ASP 94 162 ASP 92 GLY 95 163 ALA 93 GLY 95 164 ASP 94 ILE 96 165 GLY 95 LYS 115 166 ILE 96 THR 113 167 ILE 96 ILE 114 168 ILE 96 LYS 115 169 LEU 97 ILE 112 170 LEU 97 THR 113 171 HIS 98 LYS 111 172 HIS 98 ILE 112 173 HIS 98 THR 113 174 VAL 99 GLN 110 175 VAL 99 LYS 111 176 SER 100 GLU 109 177 SER 100 GLN 110 178 ALA 101 LYS 108 179 ALA 101 GLU 109 180 LYS 102 LYS 104 181 LYS 102 SER 106 182 LYS 102 GLY 107 183 LYS 102 LYS 108 184 ASP 103 ASN 105 185 ASP 103 SER 106 186 LYS 104 SER 106 187 ASN 105 GLY 107 188 ILE 114 ALA 116 189 ILE 114 SER 117 190 LYS 115 SER 117 191 ALA 116 SER 118 192 LEU 120 GLU 122 193 LEU 120 ASP 123 194 LEU 120 GLU 124 195 ASN 121 ASP 123 196 ASN 121 GLU 124 197 ASN 121 ILE 125 198 GLU 122 GLU 124 199 GLU 122 ILE 125 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 ASP 123 LYS 127 203 GLU 124 GLN 126 204 GLU 124 LYS 127 205 ILE 125 LYS 127 206 ILE 125 MET 128 207 GLN 126 MET 128 208 GLN 126 VAL 129 209 GLN 126 ARG 130 210 LYS 127 VAL 129 211 LYS 127 ARG 130 212 LYS 127 ASP 131 213 MET 128 ARG 130 214 MET 128 ASP 131 215 VAL 129 ASP 131 216 VAL 129 ALA 132 217 ARG 130 ALA 132 218 ARG 130 GLU 133 219 ASP 131 GLU 133 220 ASP 131 ALA 134 221 ASP 131 ASN 135 222 ALA 132 ALA 134 223 ALA 132 ASN 135 224 GLU 133 ASN 135 225 ALA 134 ALA 136 226 ASN 135 GLU 137 227 ASN 135 ALA 138 228 ALA 136 ALA 138 229 ALA 136 ASP 139 230 GLU 137 ASP 139 231 GLU 137 ARG 140 232 GLU 137 LYS 141 233 ALA 138 ARG 140 234 ALA 138 LYS 141 235 ALA 138 PHE 142 236 ASP 139 LYS 141 237 ASP 139 PHE 142 238 ASP 139 GLU 143 239 ARG 140 PHE 142 240 ARG 140 GLU 143 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 LEU 145 GLN 147 250 LEU 145 THR 148 251 LEU 145 ARG 149 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLN 151 LEU 155 266 GLY 152 HIS 154 267 GLY 152 LEU 155 268 GLY 152 LEU 156 269 ASP 153 LEU 155 270 ASP 153 LEU 156 271 ASP 153 HIS 157 272 HIS 154 LEU 156 273 HIS 154 HIS 157 274 HIS 154 SER 158 275 LEU 155 HIS 157 276 LEU 155 SER 158 277 LEU 155 THR 159 278 LEU 156 SER 158 279 LEU 156 THR 159 280 HIS 157 THR 159 281 HIS 157 ARG 160 282 SER 158 ARG 160 283 SER 158 LYS 161 284 SER 158 GLN 162 285 THR 159 LYS 161 286 THR 159 GLN 162 287 ARG 160 GLN 162 288 ARG 160 VAL 163 289 LYS 161 VAL 163 290 LYS 161 GLU 164 291 GLN 162 GLU 164 292 GLN 162 GLU 165 293 VAL 163 GLU 165 294 VAL 163 ALA 166 295 GLU 164 ALA 166 296 GLU 165 GLY 167 297 ALA 166 ASP 168 298 ALA 166 LYS 169 299 GLY 167 LYS 169 300 ASP 168 LEU 170 301 LEU 170 ALA 172 302 LEU 170 ASP 173 303 LEU 170 ASP 174 304 PRO 171 ASP 173 305 PRO 171 ASP 174 306 PRO 171 LYS 175 307 ALA 172 ASP 174 308 ALA 172 LYS 175 309 ASP 173 LYS 175 310 ASP 173 THR 176 311 ASP 174 THR 176 312 ASP 174 ALA 177 313 LYS 175 ALA 177 314 LYS 175 ILE 178 315 THR 176 ILE 178 316 THR 176 GLU 179 317 ALA 177 GLU 179 318 ALA 177 SER 180 319 ALA 177 ALA 181 320 ILE 178 SER 180 321 ILE 178 ALA 181 322 ILE 178 LEU 182 323 GLU 179 ALA 181 324 GLU 179 LEU 182 325 SER 180 LEU 182 326 SER 180 THR 183 327 ALA 181 THR 183 328 ALA 181 ALA 184 329 ALA 181 LEU 185 330 LEU 182 ALA 184 331 LEU 182 LEU 185 332 THR 183 LEU 185 333 THR 183 GLU 186 334 ALA 184 GLU 186 335 ALA 184 THR 187 336 ALA 184 ALA 188 337 LEU 185 THR 187 338 LEU 185 ALA 188 339 GLU 186 ALA 188 340 GLU 186 LEU 189 341 THR 187 LEU 189 342 THR 187 LYS 190 343 ALA 188 LYS 190 344 LEU 189 GLY 191 345 GLY 191 ASP 193 346 GLU 192 LYS 194 347 ASP 193 ALA 195 348 ASP 193 ALA 196 349 LYS 194 ALA 196 350 LYS 194 ILE 197 351 LYS 194 GLU 198 352 ALA 195 ILE 197 353 ALA 195 GLU 198 354 ALA 195 ALA 199 355 ALA 196 GLU 198 356 ALA 196 ALA 199 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 LYS 200 LEU 204 366 MET 201 GLU 203 367 MET 201 LEU 204 368 MET 201 ALA 205 369 GLN 202 LEU 204 370 GLN 202 ALA 205 371 GLU 203 ALA 205 372 GLU 203 GLN 206 373 LEU 204 GLN 206 374 LEU 204 VAL 207 375 ALA 205 VAL 207 376 ALA 205 SER 208 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.585986205372 VDW energy between peptide-group centers: -387.031073200793 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.58103 2 VAL 7 ASN 28 -0.58139 3 VAL 7 THR 29 -0.59304 4 PRO 9 LYS 27 -0.37968 5 LEU 10 ALA 26 -0.45823 6 LEU 10 GLN 55 -0.49159 7 SER 11 ILE 25 -0.74859 8 SER 11 GLN 55 -0.91625 9 LEU 12 THR 23 -0.48306 10 LEU 12 LEU 24 -0.38829 11 LEU 12 LEU 54 -0.67244 12 GLY 13 MET 21 -0.31898 13 GLY 13 THR 22 -0.40405 14 GLY 13 VAL 53 -0.55808 15 ILE 14 MET 21 -0.40988 16 GLU 15 GLY 19 -0.47615 17 GLU 15 VAL 20 -0.78221 18 THR 16 GLY 18 -1.30371 19 THR 16 LEU 221 -0.31950 20 GLY 19 ARG 60 -0.69122 21 VAL 20 LYS 59 -0.45741 22 VAL 20 ARG 60 -0.61153 23 ALA 26 ASN 28 -0.54058 24 PRO 32 ILE 91 -0.35849 25 THR 33 ASP 90 -0.46753 26 LYS 34 THR 88 -0.31818 27 LYS 34 PHE 89 -0.44502 28 HIS 35 THR 88 -0.44997 29 SER 36 VAL 87 -0.43230 30 PHE 39 ARG 219 -0.87125 31 THR 41 ARG 80 -0.31466 32 THR 41 LEU 220 -0.32213 33 ALA 42 ARG 80 -0.31905 34 GLU 43 ASN 45 -0.65784 35 GLU 43 PRO 79 -0.74085 36 ASP 44 ALA 78 -0.30222 37 SER 47 ASP 73 -0.32175 38 SER 47 GLY 74 -0.37793 39 ALA 48 LEU 72 -0.43373 40 VAL 49 THR 223 -0.80837 41 SER 50 PHE 70 -0.68742 42 ILE 51 GLN 69 -0.85996 43 HIS 52 GLY 68 -0.62408 44 VAL 53 SER 66 -0.88589 45 LEU 54 ASN 64 -0.32578 46 LEU 54 LYS 65 -0.56826 47 GLN 55 ASN 64 -0.31160 48 ARG 60 ALA 62 -0.94621 49 ALA 61 ASP 63 -0.83062 50 ILE 85 ALA 101 -0.49611 51 ILE 85 LYS 102 -0.31844 52 GLU 86 ALA 101 -0.32005 53 PHE 89 HIS 98 -0.43665 54 ASP 90 LEU 97 -0.69227 55 ILE 91 GLY 95 -0.47844 56 ILE 91 ILE 96 -0.42927 57 ASP 92 ASP 94 -0.91962 58 ILE 96 ILE 114 -0.34847 59 LEU 97 THR 113 -0.52145 60 HIS 98 ILE 112 -0.56369 61 VAL 99 LYS 111 -0.46898 62 SER 100 GLU 109 -0.40046 63 SER 100 GLN 110 -0.52505 64 ALA 101 LYS 108 -0.32889 65 LYS 102 GLY 107 -0.52407 66 ASP 103 ASN 105 -0.71329 67 LYS 115 SER 117 -0.88022 68 LEU 120 GLU 124 -0.45687 69 ASN 121 ASP 123 -1.09464 70 ASN 121 GLU 124 -0.67718 71 GLU 122 GLU 124 -1.68139 72 GLU 122 ILE 125 -0.53952 73 ASP 123 ILE 125 -0.98998 74 ASP 123 GLN 126 -0.42899 75 GLU 124 GLN 126 -1.29661 76 GLU 124 LYS 127 -0.65608 77 ILE 125 LYS 127 -1.74703 78 ILE 125 MET 128 -0.42883 79 GLN 126 MET 128 -1.33857 80 GLN 126 VAL 129 -0.67490 81 LYS 127 VAL 129 -1.38102 82 LYS 127 ARG 130 -0.46170 83 MET 128 ARG 130 -0.72054 84 MET 128 ASP 131 -0.40502 85 VAL 129 ASP 131 -1.09373 86 ARG 130 ALA 132 -0.51094 87 ASP 131 GLU 133 -1.27236 88 ASP 131 ALA 134 -0.41036 89 ALA 132 ALA 134 -0.84276 90 ALA 132 ASN 135 -0.61491 91 GLU 133 ASN 135 -1.67075 92 ASN 135 GLU 137 -1.18726 93 ASN 135 ALA 138 -0.49466 94 ALA 136 ALA 138 -1.08542 95 ALA 136 ASP 139 -0.57451 96 GLU 137 ASP 139 -2.00866 97 GLU 137 ARG 140 -0.68730 98 ALA 138 ARG 140 -1.24880 99 ALA 138 LYS 141 -0.62212 100 ASP 139 LYS 141 -1.18797 101 ASP 139 PHE 142 -0.36086 102 ARG 140 PHE 142 -0.66334 103 ARG 140 GLU 143 -0.44455 104 LYS 141 GLU 143 -1.45647 105 LYS 141 GLU 144 -0.41173 106 PHE 142 GLU 144 -0.85878 107 PHE 142 LEU 145 -0.40208 108 GLU 143 LEU 145 -1.66835 109 GLU 143 VAL 146 -0.42508 110 GLU 144 VAL 146 -0.69455 111 GLU 144 GLN 147 -0.36491 112 LEU 145 GLN 147 -1.16801 113 LEU 145 THR 148 -0.36548 114 VAL 146 THR 148 -0.67255 115 VAL 146 ARG 149 -0.42304 116 GLN 147 ARG 149 -1.12749 117 GLN 147 ASN 150 -0.43724 118 THR 148 ASN 150 -0.89248 119 THR 148 GLN 151 -0.33259 120 ARG 149 GLN 151 -1.68743 121 ARG 149 GLY 152 -0.54681 122 ASN 150 GLY 152 -1.10134 123 ASN 150 ASP 153 -0.35303 124 GLN 151 ASP 153 -1.10366 125 GLN 151 HIS 154 -0.55280 126 GLY 152 HIS 154 -1.79099 127 GLY 152 LEU 155 -0.75794 128 ASP 153 LEU 155 -1.28619 129 ASP 153 LEU 156 -0.55387 130 HIS 154 LEU 156 -1.03122 131 HIS 154 HIS 157 -0.52673 132 LEU 155 HIS 157 -0.96175 133 LEU 155 SER 158 -0.49900 134 LEU 156 SER 158 -0.96573 135 LEU 156 THR 159 -0.54356 136 HIS 157 THR 159 -1.00722 137 SER 158 LYS 161 -0.33297 138 THR 159 LYS 161 -1.20175 139 THR 159 GLN 162 -0.31705 140 ARG 160 GLN 162 -0.53366 141 LYS 161 VAL 163 -1.50343 142 LYS 161 GLU 164 -0.41307 143 GLN 162 GLU 164 -0.75858 144 GLN 162 GLU 165 -0.31754 145 VAL 163 GLU 165 -1.12310 146 VAL 163 ALA 166 -0.45414 147 GLU 164 ALA 166 -1.36591 148 ALA 166 ASP 168 -1.04348 149 ALA 166 LYS 169 -0.49203 150 GLY 167 LYS 169 -0.71612 151 PRO 171 ASP 173 -1.23912 152 PRO 171 ASP 174 -0.63638 153 ALA 172 ASP 174 -1.35436 154 ALA 172 LYS 175 -0.44626 155 ASP 173 LYS 175 -0.83245 156 ASP 174 THR 176 -0.79726 157 LYS 175 ALA 177 -0.82378 158 LYS 175 ILE 178 -0.41177 159 THR 176 ILE 178 -1.03253 160 THR 176 GLU 179 -0.40767 161 ALA 177 GLU 179 -1.00741 162 ALA 177 SER 180 -0.54616 163 ILE 178 SER 180 -1.40403 164 ILE 178 ALA 181 -0.61385 165 GLU 179 ALA 181 -1.05860 166 GLU 179 LEU 182 -0.41425 167 SER 180 LEU 182 -1.02502 168 SER 180 THR 183 -0.41844 169 ALA 181 THR 183 -1.13560 170 ALA 181 ALA 184 -0.48755 171 LEU 182 ALA 184 -1.14980 172 LEU 182 LEU 185 -0.50533 173 THR 183 LEU 185 -1.18454 174 THR 183 GLU 186 -0.44626 175 ALA 184 GLU 186 -1.13461 176 ALA 184 THR 187 -0.57294 177 LEU 185 THR 187 -1.32590 178 LEU 185 ALA 188 -0.56103 179 GLU 186 ALA 188 -1.10678 180 GLU 186 LEU 189 -0.35960 181 THR 187 LEU 189 -1.04704 182 ALA 188 LYS 190 -0.71643 183 ASP 193 ALA 195 -1.03977 184 ASP 193 ALA 196 -0.40823 185 LYS 194 ALA 196 -1.08462 186 LYS 194 ILE 197 -0.57011 187 ALA 195 ILE 197 -1.38084 188 ALA 195 GLU 198 -0.81706 189 ALA 196 GLU 198 -1.38295 190 ALA 196 ALA 199 -0.42154 191 ILE 197 ALA 199 -0.79278 192 ILE 197 LYS 200 -0.39063 193 GLU 198 LYS 200 -1.01201 194 GLU 198 MET 201 -0.36557 195 ALA 199 MET 201 -0.87223 196 ALA 199 GLN 202 -0.42795 197 LYS 200 GLN 202 -1.83427 198 LYS 200 GLU 203 -0.59387 199 MET 201 GLU 203 -1.19954 200 MET 201 LEU 204 -0.53565 201 GLN 202 LEU 204 -1.46961 202 GLN 202 ALA 205 -0.69973 203 GLU 203 ALA 205 -1.33765 204 GLU 203 GLN 206 -0.38352 205 LEU 204 GLN 206 -0.91143 206 LEU 204 VAL 207 -0.36745 207 ALA 205 VAL 207 -0.67334 208 SER 208 LYS 210 -0.93447 209 SER 208 LEU 211 -0.37493 210 GLN 209 LEU 211 -0.84088 211 GLN 209 MET 212 -0.35017 212 LYS 210 MET 212 -1.20032 213 LYS 210 GLU 213 -0.47330 214 LEU 211 GLU 213 -1.27073 215 LEU 211 ILE 214 -0.68693 216 MET 212 ILE 214 -1.28240 217 MET 212 ALA 215 -0.59558 218 GLU 213 ALA 215 -0.99647 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.58103 2 VAL 7 THR 29 -0.59304 3 PRO 9 LYS 27 -0.37968 4 LEU 10 ALA 26 -0.45823 5 SER 11 ILE 25 -0.74859 6 SER 11 GLN 55 -0.91625 7 LEU 12 THR 23 -0.48306 8 LEU 12 LEU 54 -0.67244 9 GLY 13 THR 22 -0.40405 10 GLY 13 VAL 53 -0.55808 11 ILE 14 MET 21 -0.40988 12 GLU 15 VAL 20 -0.78221 13 THR 16 GLY 18 -1.30371 14 THR 16 LEU 221 -0.31950 15 GLY 19 ARG 60 -0.69122 16 VAL 20 LYS 59 -0.45741 17 ALA 26 ASN 28 -0.54058 18 PRO 32 ILE 91 -0.35849 19 THR 33 ASP 90 -0.46753 20 LYS 34 PHE 89 -0.44502 21 HIS 35 THR 88 -0.44997 22 SER 36 VAL 87 -0.43230 23 PHE 39 ARG 219 -0.87125 24 THR 41 LEU 220 -0.32213 25 ALA 42 ARG 80 -0.31905 26 GLU 43 ASN 45 -0.65784 27 GLU 43 PRO 79 -0.74085 28 ASP 44 ALA 78 -0.30222 29 SER 47 GLY 74 -0.37793 30 ALA 48 LEU 72 -0.43373 31 VAL 49 THR 223 -0.80837 32 SER 50 PHE 70 -0.68742 33 ILE 51 GLN 69 -0.85996 34 HIS 52 GLY 68 -0.62408 35 VAL 53 SER 66 -0.88589 36 LEU 54 LYS 65 -0.56826 37 GLN 55 ASN 64 -0.31160 38 ARG 60 ALA 62 -0.94621 39 ALA 61 ASP 63 -0.83062 40 ILE 85 ALA 101 -0.49611 41 PHE 89 HIS 98 -0.43665 42 ASP 90 LEU 97 -0.69227 43 ILE 91 GLY 95 -0.47844 44 ASP 92 ASP 94 -0.91962 45 ILE 96 ILE 114 -0.34847 46 LEU 97 THR 113 -0.52145 47 HIS 98 ILE 112 -0.56369 48 VAL 99 LYS 111 -0.46898 49 SER 100 GLN 110 -0.52505 50 ALA 101 LYS 108 -0.32889 51 LYS 102 GLY 107 -0.52407 52 ASP 103 ASN 105 -0.71329 53 LYS 115 SER 117 -0.88022 54 LEU 120 GLU 124 -0.45687 55 ASN 121 ASP 123 -1.09464 56 ASN 121 GLU 124 -0.67718 57 GLU 122 GLU 124 -1.68139 58 GLU 122 ILE 125 -0.53952 59 ASP 123 ILE 125 -0.98998 60 ASP 123 GLN 126 -0.42899 61 GLU 124 GLN 126 -1.29661 62 GLU 124 LYS 127 -0.65608 63 ILE 125 LYS 127 -1.74703 64 ILE 125 MET 128 -0.42883 65 GLN 126 MET 128 -1.33857 66 GLN 126 VAL 129 -0.67490 67 LYS 127 VAL 129 -1.38102 68 LYS 127 ARG 130 -0.46170 69 MET 128 ARG 130 -0.72054 70 MET 128 ASP 131 -0.40502 71 VAL 129 ASP 131 -1.09373 72 ARG 130 ALA 132 -0.51094 73 ASP 131 GLU 133 -1.27236 74 ASP 131 ALA 134 -0.41036 75 ALA 132 ALA 134 -0.84276 76 ALA 132 ASN 135 -0.61491 77 GLU 133 ASN 135 -1.67075 78 ASN 135 GLU 137 -1.18726 79 ASN 135 ALA 138 -0.49466 80 ALA 136 ALA 138 -1.08542 81 ALA 136 ASP 139 -0.57451 82 GLU 137 ASP 139 -2.00866 83 GLU 137 ARG 140 -0.68730 84 ALA 138 ARG 140 -1.24880 85 ALA 138 LYS 141 -0.62212 86 ASP 139 LYS 141 -1.18797 87 ASP 139 PHE 142 -0.36086 88 ARG 140 PHE 142 -0.66334 89 ARG 140 GLU 143 -0.44455 90 LYS 141 GLU 143 -1.45647 91 LYS 141 GLU 144 -0.41173 92 PHE 142 GLU 144 -0.85878 93 PHE 142 LEU 145 -0.40208 94 GLU 143 LEU 145 -1.66835 95 GLU 143 VAL 146 -0.42508 96 GLU 144 VAL 146 -0.69455 97 GLU 144 GLN 147 -0.36491 98 LEU 145 GLN 147 -1.16801 99 LEU 145 THR 148 -0.36548 100 VAL 146 THR 148 -0.67255 101 VAL 146 ARG 149 -0.42304 102 GLN 147 ARG 149 -1.12749 103 GLN 147 ASN 150 -0.43724 104 THR 148 ASN 150 -0.89248 105 THR 148 GLN 151 -0.33259 106 ARG 149 GLN 151 -1.68743 107 ARG 149 GLY 152 -0.54681 108 ASN 150 GLY 152 -1.10134 109 ASN 150 ASP 153 -0.35303 110 GLN 151 ASP 153 -1.10366 111 GLN 151 HIS 154 -0.55280 112 GLY 152 HIS 154 -1.79099 113 GLY 152 LEU 155 -0.75794 114 ASP 153 LEU 155 -1.28619 115 ASP 153 LEU 156 -0.55387 116 HIS 154 LEU 156 -1.03122 117 HIS 154 HIS 157 -0.52673 118 LEU 155 HIS 157 -0.96175 119 LEU 155 SER 158 -0.49900 120 LEU 156 SER 158 -0.96573 121 LEU 156 THR 159 -0.54356 122 HIS 157 THR 159 -1.00722 123 SER 158 LYS 161 -0.33297 124 THR 159 LYS 161 -1.20175 125 THR 159 GLN 162 -0.31705 126 ARG 160 GLN 162 -0.53366 127 LYS 161 VAL 163 -1.50343 128 LYS 161 GLU 164 -0.41307 129 GLN 162 GLU 164 -0.75858 130 GLN 162 GLU 165 -0.31754 131 VAL 163 GLU 165 -1.12310 132 VAL 163 ALA 166 -0.45414 133 GLU 164 ALA 166 -1.36591 134 ALA 166 ASP 168 -1.04348 135 ALA 166 LYS 169 -0.49203 136 GLY 167 LYS 169 -0.71612 137 PRO 171 ASP 173 -1.23912 138 PRO 171 ASP 174 -0.63638 139 ALA 172 ASP 174 -1.35436 140 ALA 172 LYS 175 -0.44626 141 ASP 173 LYS 175 -0.83245 142 ASP 174 THR 176 -0.79726 143 LYS 175 ALA 177 -0.82378 144 LYS 175 ILE 178 -0.41177 145 THR 176 ILE 178 -1.03253 146 THR 176 GLU 179 -0.40767 147 ALA 177 GLU 179 -1.00741 148 ALA 177 SER 180 -0.54616 149 ILE 178 SER 180 -1.40403 150 ILE 178 ALA 181 -0.61385 151 GLU 179 ALA 181 -1.05860 152 GLU 179 LEU 182 -0.41425 153 SER 180 LEU 182 -1.02502 154 SER 180 THR 183 -0.41844 155 ALA 181 THR 183 -1.13560 156 ALA 181 ALA 184 -0.48755 157 LEU 182 ALA 184 -1.14980 158 LEU 182 LEU 185 -0.50533 159 THR 183 LEU 185 -1.18454 160 THR 183 GLU 186 -0.44626 161 ALA 184 GLU 186 -1.13461 162 ALA 184 THR 187 -0.57294 163 LEU 185 THR 187 -1.32590 164 LEU 185 ALA 188 -0.56103 165 GLU 186 ALA 188 -1.10678 166 GLU 186 LEU 189 -0.35960 167 THR 187 LEU 189 -1.04704 168 ALA 188 LYS 190 -0.71643 169 ASP 193 ALA 195 -1.03977 170 ASP 193 ALA 196 -0.40823 171 LYS 194 ALA 196 -1.08462 172 LYS 194 ILE 197 -0.57011 173 ALA 195 ILE 197 -1.38084 174 ALA 195 GLU 198 -0.81706 175 ALA 196 GLU 198 -1.38295 176 ALA 196 ALA 199 -0.42154 177 ILE 197 ALA 199 -0.79278 178 ILE 197 LYS 200 -0.39063 179 GLU 198 LYS 200 -1.01201 180 GLU 198 MET 201 -0.36557 181 ALA 199 MET 201 -0.87223 182 ALA 199 GLN 202 -0.42795 183 LYS 200 GLN 202 -1.83427 184 LYS 200 GLU 203 -0.59387 185 MET 201 GLU 203 -1.19954 186 MET 201 LEU 204 -0.53565 187 GLN 202 LEU 204 -1.46961 188 GLN 202 ALA 205 -0.69973 189 GLU 203 ALA 205 -1.33765 190 GLU 203 GLN 206 -0.38352 191 LEU 204 GLN 206 -0.91143 192 LEU 204 VAL 207 -0.36745 193 ALA 205 VAL 207 -0.67334 194 SER 208 LYS 210 -0.93447 195 SER 208 LEU 211 -0.37493 196 GLN 209 LEU 211 -0.84088 197 GLN 209 MET 212 -0.35017 198 LYS 210 MET 212 -1.20032 199 LYS 210 GLU 213 -0.47330 200 LEU 211 GLU 213 -1.27073 201 LEU 211 ILE 214 -0.68693 202 MET 212 ILE 214 -1.28240 203 MET 212 ALA 215 -0.59558 204 GLU 213 ALA 215 -0.99647 Helix 1 121 132 Helix 2 135 160 Helix 3 174 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 41 44 80 77 antiparallel beta 6 49 52 70 67 antiparallel beta 7 52 55 66 63 antiparallel beta 8 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 42 45 81 78 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 175 191 helix 194 209 helix 210 216 roznica 0.385245472839580 1 roznica 0.384548813136610 1 roznica 0.383847730834184 1 roznica 0.383143150074677 1 roznica 0.382435955450515 1 roznica 0.381726992634059 1 roznica 0.381017069368039 1 roznica 0.380306956741419 1 roznica 0.379597390741217 1 roznica 0.378889074010822 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 GLN 84 75 VAL 38 ASN 218 76 PHE 39 PRO 83 77 PHE 39 GLN 84 78 PHE 39 ASN 218 79 PHE 39 ARG 219 80 PHE 39 LEU 220 81 SER 40 ALA 42 82 SER 40 ARG 80 83 SER 40 GLY 81 84 SER 40 MET 82 85 SER 40 PRO 83 86 SER 40 ARG 219 87 SER 40 LEU 220 88 THR 41 GLU 43 89 THR 41 ARG 80 90 THR 41 LEU 220 91 THR 41 LEU 221 92 ALA 42 PRO 79 93 ALA 42 ARG 80 94 GLU 43 ASN 45 95 GLU 43 PRO 79 96 GLU 43 ARG 80 97 ASP 44 GLN 46 98 ASP 44 PRO 77 99 ASP 44 ALA 78 100 ASP 44 PRO 79 101 ASN 45 SER 47 102 ASN 45 PRO 77 103 GLN 46 ALA 48 104 SER 47 ASP 73 105 SER 47 GLY 74 106 ALA 48 ASN 71 107 ALA 48 LEU 72 108 ALA 48 ASP 73 109 ALA 48 THR 223 110 VAL 49 PHE 70 111 VAL 49 ASN 71 112 VAL 49 LEU 222 113 VAL 49 THR 223 114 SER 50 GLN 69 115 SER 50 PHE 70 116 ILE 51 GLY 68 117 ILE 51 GLN 69 118 HIS 52 SER 66 119 HIS 52 LEU 67 120 HIS 52 GLY 68 121 HIS 52 GLN 69 122 VAL 53 LYS 65 123 VAL 53 SER 66 124 VAL 53 LEU 67 125 LEU 54 ASN 64 126 LEU 54 LYS 65 127 LEU 54 SER 66 128 GLN 55 ASN 64 129 GLY 56 ARG 58 130 GLU 57 LYS 59 131 ARG 58 ARG 60 132 LYS 59 ALA 61 133 ARG 60 ALA 62 134 ARG 60 ASP 63 135 ALA 61 ASP 63 136 ALA 62 ASN 64 137 LYS 65 LEU 67 138 SER 66 GLY 68 139 ILE 75 PRO 77 140 ALA 78 ARG 80 141 PRO 79 GLY 81 142 ARG 80 MET 82 143 GLY 81 PRO 83 144 ILE 85 ALA 101 145 ILE 85 LYS 102 146 GLU 86 SER 100 147 GLU 86 ALA 101 148 VAL 87 VAL 99 149 VAL 87 SER 100 150 THR 88 HIS 98 151 THR 88 VAL 99 152 PHE 89 LEU 97 153 PHE 89 HIS 98 154 ASP 90 ILE 96 155 ASP 90 LEU 97 156 ILE 91 ALA 93 157 ILE 91 ASP 94 158 ILE 91 GLY 95 159 ILE 91 ILE 96 160 ILE 91 LEU 97 161 ASP 92 ASP 94 162 ASP 92 GLY 95 163 ALA 93 GLY 95 164 ASP 94 ILE 96 165 GLY 95 LYS 115 166 ILE 96 THR 113 167 ILE 96 ILE 114 168 ILE 96 LYS 115 169 LEU 97 ILE 112 170 LEU 97 THR 113 171 HIS 98 LYS 111 172 HIS 98 ILE 112 173 HIS 98 THR 113 174 VAL 99 GLN 110 175 VAL 99 LYS 111 176 SER 100 GLU 109 177 SER 100 GLN 110 178 ALA 101 LYS 108 179 ALA 101 GLU 109 180 LYS 102 LYS 104 181 LYS 102 SER 106 182 LYS 102 GLY 107 183 LYS 102 LYS 108 184 ASP 103 ASN 105 185 ASP 103 SER 106 186 LYS 104 SER 106 187 ASN 105 GLY 107 188 ILE 114 ALA 116 189 ILE 114 SER 117 190 LYS 115 SER 117 191 ALA 116 SER 118 192 LEU 120 GLU 122 193 LEU 120 ASP 123 194 LEU 120 GLU 124 195 ASN 121 ASP 123 196 ASN 121 GLU 124 197 ASN 121 ILE 125 198 GLU 122 GLU 124 199 GLU 122 ILE 125 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 ALA 134 ALA 136 225 ASN 135 GLU 137 226 ASN 135 ALA 138 227 ASN 135 ASP 139 228 ALA 136 ALA 138 229 ALA 136 ASP 139 230 GLU 137 ASP 139 231 GLU 137 ARG 140 232 GLU 137 LYS 141 233 ALA 138 ARG 140 234 ALA 138 LYS 141 235 ALA 138 PHE 142 236 ASP 139 LYS 141 237 ASP 139 PHE 142 238 ASP 139 GLU 143 239 ARG 140 PHE 142 240 ARG 140 GLU 143 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 LEU 145 GLN 147 250 LEU 145 THR 148 251 LEU 145 ARG 149 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLN 151 LEU 155 266 GLY 152 HIS 154 267 GLY 152 LEU 155 268 GLY 152 LEU 156 269 ASP 153 LEU 155 270 ASP 153 LEU 156 271 ASP 153 HIS 157 272 HIS 154 LEU 156 273 HIS 154 HIS 157 274 HIS 154 SER 158 275 LEU 155 HIS 157 276 LEU 155 SER 158 277 LEU 155 THR 159 278 LEU 156 SER 158 279 LEU 156 THR 159 280 HIS 157 THR 159 281 HIS 157 ARG 160 282 SER 158 ARG 160 283 SER 158 LYS 161 284 SER 158 GLN 162 285 THR 159 LYS 161 286 THR 159 GLN 162 287 ARG 160 GLN 162 288 ARG 160 VAL 163 289 LYS 161 VAL 163 290 LYS 161 GLU 164 291 GLN 162 GLU 164 292 GLN 162 GLU 165 293 VAL 163 GLU 165 294 VAL 163 ALA 166 295 GLU 164 ALA 166 296 GLU 165 GLY 167 297 ALA 166 ASP 168 298 ALA 166 LYS 169 299 GLY 167 LYS 169 300 ASP 168 LEU 170 301 LEU 170 ALA 172 302 LEU 170 ASP 173 303 LEU 170 ASP 174 304 PRO 171 ASP 173 305 PRO 171 ASP 174 306 PRO 171 LYS 175 307 ALA 172 ASP 174 308 ALA 172 LYS 175 309 ASP 173 LYS 175 310 ASP 173 THR 176 311 ASP 174 THR 176 312 ASP 174 ALA 177 313 LYS 175 ALA 177 314 LYS 175 ILE 178 315 THR 176 ILE 178 316 THR 176 GLU 179 317 ALA 177 GLU 179 318 ALA 177 SER 180 319 ALA 177 ALA 181 320 ILE 178 SER 180 321 ILE 178 ALA 181 322 ILE 178 LEU 182 323 GLU 179 ALA 181 324 GLU 179 LEU 182 325 SER 180 LEU 182 326 SER 180 THR 183 327 ALA 181 THR 183 328 ALA 181 ALA 184 329 ALA 181 LEU 185 330 LEU 182 ALA 184 331 LEU 182 LEU 185 332 THR 183 LEU 185 333 THR 183 GLU 186 334 ALA 184 GLU 186 335 ALA 184 THR 187 336 ALA 184 ALA 188 337 LEU 185 THR 187 338 LEU 185 ALA 188 339 GLU 186 ALA 188 340 GLU 186 LEU 189 341 THR 187 LEU 189 342 THR 187 LYS 190 343 ALA 188 LYS 190 344 LEU 189 GLY 191 345 GLY 191 ASP 193 346 GLU 192 LYS 194 347 ASP 193 ALA 195 348 ASP 193 ALA 196 349 LYS 194 ALA 196 350 LYS 194 ILE 197 351 LYS 194 GLU 198 352 ALA 195 ILE 197 353 ALA 195 GLU 198 354 ALA 195 ALA 199 355 ALA 196 GLU 198 356 ALA 196 ALA 199 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.300687332956 VDW energy between peptide-group centers: -389.514847482538 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.58090 2 VAL 7 ASN 28 -0.57882 3 VAL 7 THR 29 -0.59459 4 PRO 9 LYS 27 -0.38116 5 LEU 10 ALA 26 -0.45487 6 LEU 10 GLN 55 -0.49480 7 SER 11 ILE 25 -0.75109 8 SER 11 GLN 55 -0.91340 9 LEU 12 THR 23 -0.48403 10 LEU 12 LEU 24 -0.39210 11 LEU 12 LEU 54 -0.67781 12 GLY 13 MET 21 -0.31789 13 GLY 13 THR 22 -0.39923 14 GLY 13 VAL 53 -0.56007 15 ILE 14 MET 21 -0.40749 16 GLU 15 GLY 19 -0.47410 17 GLU 15 VAL 20 -0.79135 18 THR 16 GLY 18 -1.30777 19 THR 16 LEU 221 -0.31731 20 GLY 19 ARG 60 -0.69438 21 VAL 20 LYS 59 -0.45430 22 VAL 20 ARG 60 -0.61048 23 ALA 26 ASN 28 -0.54215 24 PRO 32 ILE 91 -0.36419 25 THR 33 ASP 90 -0.46961 26 LYS 34 THR 88 -0.32051 27 LYS 34 PHE 89 -0.45020 28 HIS 35 THR 88 -0.45374 29 SER 36 VAL 87 -0.42810 30 PHE 39 ARG 219 -0.86074 31 THR 41 ARG 80 -0.31265 32 THR 41 LEU 220 -0.31996 33 ALA 42 ARG 80 -0.30063 34 GLU 43 ASN 45 -0.67315 35 GLU 43 PRO 79 -0.68016 36 ASP 44 ALA 78 -0.30134 37 SER 47 ASP 73 -0.32395 38 SER 47 GLY 74 -0.37623 39 ALA 48 LEU 72 -0.43087 40 VAL 49 THR 223 -0.80560 41 SER 50 PHE 70 -0.69676 42 ILE 51 GLN 69 -0.87068 43 HIS 52 GLY 68 -0.62120 44 VAL 53 SER 66 -0.87941 45 LEU 54 ASN 64 -0.32433 46 LEU 54 LYS 65 -0.56789 47 GLN 55 ASN 64 -0.31032 48 ARG 60 ALA 62 -0.94539 49 ALA 61 ASP 63 -0.83007 50 ILE 85 ALA 101 -0.49418 51 ILE 85 LYS 102 -0.31783 52 GLU 86 ALA 101 -0.32124 53 PHE 89 HIS 98 -0.43657 54 ASP 90 LEU 97 -0.68776 55 ILE 91 GLY 95 -0.47393 56 ILE 91 ILE 96 -0.43018 57 ASP 92 ASP 94 -0.90759 58 ILE 96 ILE 114 -0.34742 59 LEU 97 THR 113 -0.52488 60 HIS 98 ILE 112 -0.56870 61 VAL 99 LYS 111 -0.46352 62 SER 100 GLU 109 -0.39370 63 SER 100 GLN 110 -0.52109 64 ALA 101 LYS 108 -0.32675 65 LYS 102 GLY 107 -0.52042 66 ASP 103 ASN 105 -0.70315 67 LYS 115 SER 117 -0.87428 68 LEU 120 GLU 124 -0.44859 69 ASN 121 ASP 123 -1.08316 70 ASN 121 GLU 124 -0.64077 71 GLU 122 GLU 124 -1.57363 72 GLU 122 ILE 125 -0.53139 73 ASP 123 ILE 125 -1.02081 74 ASP 123 GLN 126 -0.44577 75 GLU 124 GLN 126 -1.36325 76 GLU 124 LYS 127 -0.65717 77 ILE 125 LYS 127 -1.68271 78 ILE 125 MET 128 -0.42723 79 GLN 126 MET 128 -1.29903 80 GLN 126 VAL 129 -0.66266 81 LYS 127 VAL 129 -1.44035 82 LYS 127 ARG 130 -0.47073 83 MET 128 ARG 130 -0.73031 84 MET 128 ASP 131 -0.40419 85 VAL 129 ASP 131 -1.08388 86 ARG 130 ALA 132 -0.53237 87 ASP 131 GLU 133 -1.33513 88 ASP 131 ALA 134 -0.41815 89 ALA 132 ALA 134 -0.85467 90 ALA 132 ASN 135 -0.58003 91 GLU 133 ASN 135 -1.50820 92 ASN 135 GLU 137 -1.25883 93 ASN 135 ALA 138 -0.51320 94 ALA 136 ALA 138 -1.09280 95 ALA 136 ASP 139 -0.56828 96 GLU 137 ASP 139 -1.89259 97 GLU 137 ARG 140 -0.66322 98 ALA 138 ARG 140 -1.26543 99 ALA 138 LYS 141 -0.61737 100 ASP 139 LYS 141 -1.19049 101 ASP 139 PHE 142 -0.37588 102 ARG 140 PHE 142 -0.68870 103 ARG 140 GLU 143 -0.45679 104 LYS 141 GLU 143 -1.48385 105 LYS 141 GLU 144 -0.41369 106 PHE 142 GLU 144 -0.85738 107 PHE 142 LEU 145 -0.39723 108 GLU 143 LEU 145 -1.57648 109 GLU 143 VAL 146 -0.41607 110 GLU 144 VAL 146 -0.70606 111 GLU 144 GLN 147 -0.36031 112 LEU 145 GLN 147 -1.13799 113 LEU 145 THR 148 -0.37000 114 VAL 146 THR 148 -0.68055 115 VAL 146 ARG 149 -0.43287 116 GLN 147 ARG 149 -1.16267 117 GLN 147 ASN 150 -0.44263 118 THR 148 ASN 150 -0.89428 119 THR 148 GLN 151 -0.33621 120 ARG 149 GLN 151 -1.62681 121 ARG 149 GLY 152 -0.52884 122 ASN 150 GLY 152 -1.08940 123 ASN 150 ASP 153 -0.35467 124 GLN 151 ASP 153 -1.11532 125 GLN 151 HIS 154 -0.55505 126 GLY 152 HIS 154 -1.77598 127 GLY 152 LEU 155 -0.75756 128 ASP 153 LEU 155 -1.29193 129 ASP 153 LEU 156 -0.55694 130 HIS 154 LEU 156 -1.03717 131 HIS 154 HIS 157 -0.53069 132 LEU 155 HIS 157 -0.97171 133 LEU 155 SER 158 -0.50065 134 LEU 156 SER 158 -0.95684 135 LEU 156 THR 159 -0.53162 136 HIS 157 THR 159 -1.00636 137 SER 158 ARG 160 -0.51136 138 SER 158 LYS 161 -0.34866 139 THR 159 LYS 161 -1.23388 140 THR 159 GLN 162 -0.32068 141 ARG 160 GLN 162 -0.53965 142 LYS 161 VAL 163 -1.42093 143 LYS 161 GLU 164 -0.40981 144 GLN 162 GLU 164 -0.80184 145 GLN 162 GLU 165 -0.32970 146 VAL 163 GLU 165 -1.15667 147 VAL 163 ALA 166 -0.45410 148 GLU 164 ALA 166 -1.32101 149 ALA 166 ASP 168 -1.03682 150 ALA 166 LYS 169 -0.48946 151 GLY 167 LYS 169 -0.70881 152 PRO 171 ASP 173 -1.23283 153 PRO 171 ASP 174 -0.63365 154 ALA 172 ASP 174 -1.35289 155 ALA 172 LYS 175 -0.44572 156 ASP 173 LYS 175 -0.83323 157 ASP 174 THR 176 -0.79635 158 ASP 174 ALA 177 -0.30280 159 LYS 175 ALA 177 -0.83618 160 LYS 175 ILE 178 -0.41417 161 THR 176 ILE 178 -1.02609 162 THR 176 GLU 179 -0.40500 163 ALA 177 GLU 179 -1.00051 164 ALA 177 SER 180 -0.53778 165 ILE 178 SER 180 -1.37710 166 ILE 178 ALA 181 -0.61185 167 GLU 179 ALA 181 -1.06781 168 GLU 179 LEU 182 -0.41998 169 SER 180 LEU 182 -1.02934 170 SER 180 THR 183 -0.42251 171 ALA 181 THR 183 -1.13167 172 ALA 181 ALA 184 -0.48968 173 LEU 182 ALA 184 -1.15656 174 LEU 182 LEU 185 -0.50501 175 THR 183 LEU 185 -1.17635 176 THR 183 GLU 186 -0.44420 177 ALA 184 GLU 186 -1.13205 178 ALA 184 THR 187 -0.57367 179 LEU 185 THR 187 -1.33753 180 LEU 185 ALA 188 -0.56662 181 GLU 186 ALA 188 -1.11525 182 GLU 186 LEU 189 -0.36122 183 THR 187 LEU 189 -1.04810 184 ALA 188 LYS 190 -0.71286 185 ASP 193 ALA 195 -1.03395 186 ASP 193 ALA 196 -0.40947 187 LYS 194 ALA 196 -1.10280 188 LYS 194 ILE 197 -0.57122 189 ALA 195 ILE 197 -1.37020 190 ALA 195 GLU 198 -0.80959 191 ALA 196 GLU 198 -1.38171 192 ALA 196 ALA 199 -0.42633 193 ILE 197 ALA 199 -0.79775 194 ILE 197 LYS 200 -0.40022 195 GLU 198 LYS 200 -1.05223 196 GLU 198 MET 201 -0.37108 197 ALA 199 MET 201 -0.85710 198 ALA 199 GLN 202 -0.42516 199 LYS 200 GLN 202 -1.80293 200 LYS 200 GLU 203 -0.58545 201 MET 201 GLU 203 -1.19919 202 MET 201 LEU 204 -0.53934 203 GLN 202 LEU 204 -1.47763 204 GLN 202 ALA 205 -0.70252 205 GLU 203 ALA 205 -1.33956 206 GLU 203 GLN 206 -0.38278 207 LEU 204 GLN 206 -0.90771 208 LEU 204 VAL 207 -0.36798 209 ALA 205 VAL 207 -0.67291 210 SER 208 LYS 210 -0.93032 211 SER 208 LEU 211 -0.37724 212 GLN 209 LEU 211 -0.84727 213 GLN 209 MET 212 -0.35185 214 LYS 210 MET 212 -1.19690 215 LYS 210 GLU 213 -0.47264 216 LEU 211 GLU 213 -1.27379 217 LEU 211 ILE 214 -0.68580 218 MET 212 ILE 214 -1.28182 219 MET 212 ALA 215 -0.60041 220 GLU 213 ALA 215 -1.01183 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.58090 2 VAL 7 THR 29 -0.59459 3 PRO 9 LYS 27 -0.38116 4 LEU 10 ALA 26 -0.45487 5 SER 11 ILE 25 -0.75109 6 SER 11 GLN 55 -0.91340 7 LEU 12 THR 23 -0.48403 8 LEU 12 LEU 54 -0.67781 9 GLY 13 THR 22 -0.39923 10 GLY 13 VAL 53 -0.56007 11 ILE 14 MET 21 -0.40749 12 GLU 15 VAL 20 -0.79135 13 THR 16 GLY 18 -1.30777 14 THR 16 LEU 221 -0.31731 15 GLY 19 ARG 60 -0.69438 16 VAL 20 LYS 59 -0.45430 17 ALA 26 ASN 28 -0.54215 18 PRO 32 ILE 91 -0.36419 19 THR 33 ASP 90 -0.46961 20 LYS 34 PHE 89 -0.45020 21 HIS 35 THR 88 -0.45374 22 SER 36 VAL 87 -0.42810 23 PHE 39 ARG 219 -0.86074 24 THR 41 ARG 80 -0.31265 25 THR 41 LEU 220 -0.31996 26 GLU 43 ASN 45 -0.67315 27 GLU 43 PRO 79 -0.68016 28 ASP 44 ALA 78 -0.30134 29 SER 47 GLY 74 -0.37623 30 ALA 48 LEU 72 -0.43087 31 VAL 49 THR 223 -0.80560 32 SER 50 PHE 70 -0.69676 33 ILE 51 GLN 69 -0.87068 34 HIS 52 GLY 68 -0.62120 35 VAL 53 SER 66 -0.87941 36 LEU 54 LYS 65 -0.56789 37 GLN 55 ASN 64 -0.31032 38 ARG 60 ALA 62 -0.94539 39 ALA 61 ASP 63 -0.83007 40 ILE 85 ALA 101 -0.49418 41 PHE 89 HIS 98 -0.43657 42 ASP 90 LEU 97 -0.68776 43 ILE 91 GLY 95 -0.47393 44 ASP 92 ASP 94 -0.90759 45 ILE 96 ILE 114 -0.34742 46 LEU 97 THR 113 -0.52488 47 HIS 98 ILE 112 -0.56870 48 VAL 99 LYS 111 -0.46352 49 SER 100 GLN 110 -0.52109 50 ALA 101 LYS 108 -0.32675 51 LYS 102 GLY 107 -0.52042 52 ASP 103 ASN 105 -0.70315 53 LYS 115 SER 117 -0.87428 54 LEU 120 GLU 124 -0.44859 55 ASN 121 ASP 123 -1.08316 56 ASN 121 GLU 124 -0.64077 57 GLU 122 GLU 124 -1.57363 58 GLU 122 ILE 125 -0.53139 59 ASP 123 ILE 125 -1.02081 60 ASP 123 GLN 126 -0.44577 61 GLU 124 GLN 126 -1.36325 62 GLU 124 LYS 127 -0.65717 63 ILE 125 LYS 127 -1.68271 64 ILE 125 MET 128 -0.42723 65 GLN 126 MET 128 -1.29903 66 GLN 126 VAL 129 -0.66266 67 LYS 127 VAL 129 -1.44035 68 LYS 127 ARG 130 -0.47073 69 MET 128 ARG 130 -0.73031 70 MET 128 ASP 131 -0.40419 71 VAL 129 ASP 131 -1.08388 72 ARG 130 ALA 132 -0.53237 73 ASP 131 GLU 133 -1.33513 74 ASP 131 ALA 134 -0.41815 75 ALA 132 ALA 134 -0.85467 76 ALA 132 ASN 135 -0.58003 77 GLU 133 ASN 135 -1.50820 78 ASN 135 GLU 137 -1.25883 79 ASN 135 ALA 138 -0.51320 80 ALA 136 ALA 138 -1.09280 81 ALA 136 ASP 139 -0.56828 82 GLU 137 ASP 139 -1.89259 83 GLU 137 ARG 140 -0.66322 84 ALA 138 ARG 140 -1.26543 85 ALA 138 LYS 141 -0.61737 86 ASP 139 LYS 141 -1.19049 87 ASP 139 PHE 142 -0.37588 88 ARG 140 PHE 142 -0.68870 89 ARG 140 GLU 143 -0.45679 90 LYS 141 GLU 143 -1.48385 91 LYS 141 GLU 144 -0.41369 92 PHE 142 GLU 144 -0.85738 93 PHE 142 LEU 145 -0.39723 94 GLU 143 LEU 145 -1.57648 95 GLU 143 VAL 146 -0.41607 96 GLU 144 VAL 146 -0.70606 97 GLU 144 GLN 147 -0.36031 98 LEU 145 GLN 147 -1.13799 99 LEU 145 THR 148 -0.37000 100 VAL 146 THR 148 -0.68055 101 VAL 146 ARG 149 -0.43287 102 GLN 147 ARG 149 -1.16267 103 GLN 147 ASN 150 -0.44263 104 THR 148 ASN 150 -0.89428 105 THR 148 GLN 151 -0.33621 106 ARG 149 GLN 151 -1.62681 107 ARG 149 GLY 152 -0.52884 108 ASN 150 GLY 152 -1.08940 109 ASN 150 ASP 153 -0.35467 110 GLN 151 ASP 153 -1.11532 111 GLN 151 HIS 154 -0.55505 112 GLY 152 HIS 154 -1.77598 113 GLY 152 LEU 155 -0.75756 114 ASP 153 LEU 155 -1.29193 115 ASP 153 LEU 156 -0.55694 116 HIS 154 LEU 156 -1.03717 117 HIS 154 HIS 157 -0.53069 118 LEU 155 HIS 157 -0.97171 119 LEU 155 SER 158 -0.50065 120 LEU 156 SER 158 -0.95684 121 LEU 156 THR 159 -0.53162 122 HIS 157 THR 159 -1.00636 123 SER 158 ARG 160 -0.51136 124 SER 158 LYS 161 -0.34866 125 THR 159 LYS 161 -1.23388 126 THR 159 GLN 162 -0.32068 127 ARG 160 GLN 162 -0.53965 128 LYS 161 VAL 163 -1.42093 129 LYS 161 GLU 164 -0.40981 130 GLN 162 GLU 164 -0.80184 131 GLN 162 GLU 165 -0.32970 132 VAL 163 GLU 165 -1.15667 133 VAL 163 ALA 166 -0.45410 134 GLU 164 ALA 166 -1.32101 135 ALA 166 ASP 168 -1.03682 136 ALA 166 LYS 169 -0.48946 137 GLY 167 LYS 169 -0.70881 138 PRO 171 ASP 173 -1.23283 139 PRO 171 ASP 174 -0.63365 140 ALA 172 ASP 174 -1.35289 141 ALA 172 LYS 175 -0.44572 142 ASP 173 LYS 175 -0.83323 143 ASP 174 THR 176 -0.79635 144 ASP 174 ALA 177 -0.30280 145 LYS 175 ALA 177 -0.83618 146 LYS 175 ILE 178 -0.41417 147 THR 176 ILE 178 -1.02609 148 THR 176 GLU 179 -0.40500 149 ALA 177 GLU 179 -1.00051 150 ALA 177 SER 180 -0.53778 151 ILE 178 SER 180 -1.37710 152 ILE 178 ALA 181 -0.61185 153 GLU 179 ALA 181 -1.06781 154 GLU 179 LEU 182 -0.41998 155 SER 180 LEU 182 -1.02934 156 SER 180 THR 183 -0.42251 157 ALA 181 THR 183 -1.13167 158 ALA 181 ALA 184 -0.48968 159 LEU 182 ALA 184 -1.15656 160 LEU 182 LEU 185 -0.50501 161 THR 183 LEU 185 -1.17635 162 THR 183 GLU 186 -0.44420 163 ALA 184 GLU 186 -1.13205 164 ALA 184 THR 187 -0.57367 165 LEU 185 THR 187 -1.33753 166 LEU 185 ALA 188 -0.56662 167 GLU 186 ALA 188 -1.11525 168 GLU 186 LEU 189 -0.36122 169 THR 187 LEU 189 -1.04810 170 ALA 188 LYS 190 -0.71286 171 ASP 193 ALA 195 -1.03395 172 ASP 193 ALA 196 -0.40947 173 LYS 194 ALA 196 -1.10280 174 LYS 194 ILE 197 -0.57122 175 ALA 195 ILE 197 -1.37020 176 ALA 195 GLU 198 -0.80959 177 ALA 196 GLU 198 -1.38171 178 ALA 196 ALA 199 -0.42633 179 ILE 197 ALA 199 -0.79775 180 ILE 197 LYS 200 -0.40022 181 GLU 198 LYS 200 -1.05223 182 GLU 198 MET 201 -0.37108 183 ALA 199 MET 201 -0.85710 184 ALA 199 GLN 202 -0.42516 185 LYS 200 GLN 202 -1.80293 186 LYS 200 GLU 203 -0.58545 187 MET 201 GLU 203 -1.19919 188 MET 201 LEU 204 -0.53934 189 GLN 202 LEU 204 -1.47763 190 GLN 202 ALA 205 -0.70252 191 GLU 203 ALA 205 -1.33956 192 GLU 203 GLN 206 -0.38278 193 LEU 204 GLN 206 -0.90771 194 LEU 204 VAL 207 -0.36798 195 ALA 205 VAL 207 -0.67291 196 SER 208 LYS 210 -0.93032 197 SER 208 LEU 211 -0.37724 198 GLN 209 LEU 211 -0.84727 199 GLN 209 MET 212 -0.35185 200 LYS 210 MET 212 -1.19690 201 LYS 210 GLU 213 -0.47264 202 LEU 211 GLU 213 -1.27379 203 LEU 211 ILE 214 -0.68580 204 MET 212 ILE 214 -1.28182 205 MET 212 ALA 215 -0.60041 206 GLU 213 ALA 215 -1.01183 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.378182568383933 1 roznica 0.377478625611377 1 roznica 0.376777860344606 1 roznica 0.376080862119038 1 roznica 0.375388197463945 1 roznica 0.374700411968025 1 roznica 0.374018032226037 1 roznica 0.373341567637211 1 roznica 0.372671512040408 1 roznica 0.372008345140194 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 GLN 84 75 VAL 38 ASN 218 76 PHE 39 PRO 83 77 PHE 39 GLN 84 78 PHE 39 ASN 218 79 PHE 39 ARG 219 80 PHE 39 LEU 220 81 SER 40 ALA 42 82 SER 40 ARG 80 83 SER 40 GLY 81 84 SER 40 MET 82 85 SER 40 PRO 83 86 SER 40 ARG 219 87 SER 40 LEU 220 88 THR 41 GLU 43 89 THR 41 ARG 80 90 THR 41 LEU 220 91 THR 41 LEU 221 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 ASN 45 PRO 77 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 ILE 114 ALA 116 188 LYS 115 SER 117 189 ALA 116 SER 118 190 LEU 120 GLU 122 191 LEU 120 ASP 123 192 LEU 120 GLU 124 193 ASN 121 ASP 123 194 ASN 121 GLU 124 195 ASN 121 ILE 125 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 ASP 123 ILE 125 199 ASP 123 GLN 126 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 LYS 194 ALA 196 348 LYS 194 ILE 197 349 LYS 194 GLU 198 350 ALA 195 ILE 197 351 ALA 195 GLU 198 352 ALA 195 ALA 199 353 ALA 196 GLU 198 354 ALA 196 ALA 199 355 ILE 197 ALA 199 356 ILE 197 LYS 200 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLU 203 ALA 205 369 GLU 203 GLN 206 370 LEU 204 GLN 206 371 LEU 204 VAL 207 372 ALA 205 VAL 207 373 ALA 205 SER 208 374 GLN 206 SER 208 375 VAL 207 GLN 209 376 SER 208 LYS 210 377 SER 208 LEU 211 378 GLN 209 LEU 211 379 GLN 209 MET 212 380 LYS 210 MET 212 381 LYS 210 GLU 213 382 LYS 210 ILE 214 383 LEU 211 GLU 213 384 LEU 211 ILE 214 385 LEU 211 ALA 215 386 MET 212 ILE 214 387 MET 212 ALA 215 388 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.041090796430 VDW energy between peptide-group centers: -391.510830130323 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.57858 2 VAL 7 ASN 28 -0.57766 3 VAL 7 THR 29 -0.59512 4 PRO 9 LYS 27 -0.38322 5 LEU 10 ALA 26 -0.45144 6 LEU 10 GLN 55 -0.49766 7 SER 11 ILE 25 -0.75251 8 SER 11 GLN 55 -0.91116 9 LEU 12 THR 23 -0.48480 10 LEU 12 LEU 24 -0.39552 11 LEU 12 LEU 54 -0.68293 12 GLY 13 MET 21 -0.31638 13 GLY 13 THR 22 -0.39555 14 GLY 13 VAL 53 -0.56319 15 ILE 14 MET 21 -0.40570 16 GLU 15 GLY 19 -0.47213 17 GLU 15 VAL 20 -0.80256 18 THR 16 GLY 18 -1.30750 19 THR 16 LEU 221 -0.31652 20 GLY 19 ARG 60 -0.69340 21 VAL 20 LYS 59 -0.44980 22 VAL 20 ARG 60 -0.60749 23 ALA 26 ASN 28 -0.54087 24 PRO 32 ILE 91 -0.36993 25 THR 33 ASP 90 -0.47122 26 LYS 34 THR 88 -0.32293 27 LYS 34 PHE 89 -0.45599 28 HIS 35 THR 88 -0.45757 29 SER 36 VAL 87 -0.42410 30 PHE 39 ARG 219 -0.84843 31 THR 41 ARG 80 -0.30993 32 THR 41 LEU 220 -0.31864 33 GLU 43 ASN 45 -0.69365 34 GLU 43 PRO 79 -0.62010 35 ASP 44 ALA 78 -0.30058 36 SER 47 ASP 73 -0.32754 37 SER 47 GLY 74 -0.37402 38 ALA 48 LEU 72 -0.42864 39 VAL 49 THR 223 -0.80142 40 SER 50 PHE 70 -0.70763 41 ILE 51 GLN 69 -0.88398 42 HIS 52 GLY 68 -0.61778 43 VAL 53 SER 66 -0.87210 44 LEU 54 ASN 64 -0.32384 45 LEU 54 LYS 65 -0.56618 46 GLN 55 ASN 64 -0.30936 47 ARG 60 ALA 62 -0.94513 48 ALA 61 ASP 63 -0.83135 49 ILE 85 ALA 101 -0.49304 50 ILE 85 LYS 102 -0.31631 51 GLU 86 ALA 101 -0.32151 52 PHE 89 HIS 98 -0.43547 53 ASP 90 LEU 97 -0.68357 54 ILE 91 GLY 95 -0.47001 55 ILE 91 ILE 96 -0.43094 56 ASP 92 ASP 94 -0.89720 57 ILE 96 ILE 114 -0.34625 58 LEU 97 THR 113 -0.52894 59 HIS 98 ILE 112 -0.57203 60 VAL 99 LYS 111 -0.45946 61 SER 100 GLU 109 -0.38797 62 SER 100 GLN 110 -0.51610 63 ALA 101 LYS 108 -0.32499 64 LYS 102 GLY 107 -0.51760 65 ASP 103 ASN 105 -0.69556 66 LYS 115 SER 117 -0.87029 67 LEU 120 GLU 124 -0.43949 68 ASN 121 ASP 123 -1.06829 69 ASN 121 GLU 124 -0.60469 70 GLU 122 GLU 124 -1.46544 71 GLU 122 ILE 125 -0.52381 72 ASP 123 ILE 125 -1.05607 73 ASP 123 GLN 126 -0.46517 74 GLU 124 GLN 126 -1.43619 75 GLU 124 LYS 127 -0.65918 76 ILE 125 LYS 127 -1.60826 77 ILE 125 MET 128 -0.42320 78 GLN 126 MET 128 -1.25123 79 GLN 126 VAL 129 -0.64727 80 LYS 127 VAL 129 -1.49194 81 LYS 127 ARG 130 -0.47901 82 MET 128 ARG 130 -0.73916 83 MET 128 ASP 131 -0.40449 84 VAL 129 ASP 131 -1.07278 85 ARG 130 ALA 132 -0.55632 86 ASP 131 GLU 133 -1.39064 87 ASP 131 ALA 134 -0.42461 88 ALA 132 ALA 134 -0.86372 89 ALA 132 ASN 135 -0.54681 90 GLU 133 ASN 135 -1.36575 91 ASN 135 GLU 137 -1.32457 92 ASN 135 ALA 138 -0.53061 93 ALA 136 ALA 138 -1.09933 94 ALA 136 ASP 139 -0.55918 95 GLU 137 ASP 139 -1.77873 96 GLU 137 ARG 140 -0.63894 97 ALA 138 ARG 140 -1.28432 98 ALA 138 LYS 141 -0.61287 99 ASP 139 LYS 141 -1.19390 100 ASP 139 PHE 142 -0.39394 101 ARG 140 PHE 142 -0.71961 102 ARG 140 GLU 143 -0.46975 103 LYS 141 GLU 143 -1.50481 104 LYS 141 GLU 144 -0.41485 105 PHE 142 GLU 144 -0.85579 106 PHE 142 LEU 145 -0.39123 107 GLU 143 LEU 145 -1.48383 108 GLU 143 VAL 146 -0.40683 109 GLU 144 VAL 146 -0.72089 110 GLU 144 GLN 147 -0.35596 111 LEU 145 GLN 147 -1.10635 112 LEU 145 THR 148 -0.37566 113 VAL 146 THR 148 -0.69305 114 VAL 146 ARG 149 -0.44383 115 GLN 147 ARG 149 -1.19646 116 GLN 147 ASN 150 -0.44783 117 THR 148 ASN 150 -0.89485 118 THR 148 GLN 151 -0.33912 119 ARG 149 GLN 151 -1.56209 120 ARG 149 GLY 152 -0.51000 121 ASN 150 GLY 152 -1.07532 122 ASN 150 ASP 153 -0.35632 123 GLN 151 ASP 153 -1.12977 124 GLN 151 HIS 154 -0.55783 125 GLY 152 HIS 154 -1.76715 126 GLY 152 LEU 155 -0.75818 127 ASP 153 LEU 155 -1.29903 128 ASP 153 LEU 156 -0.56032 129 HIS 154 LEU 156 -1.04637 130 HIS 154 HIS 157 -0.53608 131 LEU 155 HIS 157 -0.98414 132 LEU 155 SER 158 -0.50237 133 LEU 156 SER 158 -0.94704 134 LEU 156 THR 159 -0.51980 135 HIS 157 THR 159 -1.00488 136 SER 158 ARG 160 -0.53370 137 SER 158 LYS 161 -0.36423 138 THR 159 LYS 161 -1.25896 139 THR 159 GLN 162 -0.32394 140 ARG 160 GLN 162 -0.54533 141 LYS 161 VAL 163 -1.34680 142 LYS 161 GLU 164 -0.40828 143 GLN 162 GLU 164 -0.84719 144 GLN 162 GLU 165 -0.34377 145 VAL 163 GLU 165 -1.19442 146 VAL 163 ALA 166 -0.45477 147 GLU 164 ALA 166 -1.26865 148 ALA 166 ASP 168 -1.02938 149 ALA 166 LYS 169 -0.48831 150 GLY 167 LYS 169 -0.70254 151 PRO 171 ASP 173 -1.22494 152 PRO 171 ASP 174 -0.63099 153 ALA 172 ASP 174 -1.35072 154 ALA 172 LYS 175 -0.44645 155 ASP 173 LYS 175 -0.83707 156 ASP 174 THR 176 -0.79378 157 ASP 174 ALA 177 -0.30711 158 LYS 175 ALA 177 -0.85002 159 LYS 175 ILE 178 -0.41672 160 THR 176 ILE 178 -1.02103 161 THR 176 GLU 179 -0.40204 162 ALA 177 GLU 179 -0.99016 163 ALA 177 SER 180 -0.52840 164 ILE 178 SER 180 -1.34867 165 ILE 178 ALA 181 -0.60921 166 GLU 179 ALA 181 -1.07341 167 GLU 179 LEU 182 -0.42504 168 SER 180 LEU 182 -1.03093 169 SER 180 THR 183 -0.42663 170 ALA 181 THR 183 -1.12703 171 ALA 181 ALA 184 -0.49221 172 LEU 182 ALA 184 -1.16438 173 LEU 182 LEU 185 -0.50480 174 THR 183 LEU 185 -1.16782 175 THR 183 GLU 186 -0.44289 176 ALA 184 GLU 186 -1.13005 177 ALA 184 THR 187 -0.57428 178 LEU 185 THR 187 -1.35163 179 LEU 185 ALA 188 -0.57222 180 GLU 186 ALA 188 -1.12134 181 GLU 186 LEU 189 -0.36222 182 THR 187 LEU 189 -1.05299 183 ALA 188 LYS 190 -0.70977 184 ASP 193 ALA 195 -1.03282 185 ASP 193 ALA 196 -0.41168 186 LYS 194 ALA 196 -1.12430 187 LYS 194 ILE 197 -0.57226 188 ALA 195 ILE 197 -1.35794 189 ALA 195 GLU 198 -0.80155 190 ALA 196 GLU 198 -1.37989 191 ALA 196 ALA 199 -0.43151 192 ILE 197 ALA 199 -0.80698 193 ILE 197 LYS 200 -0.41054 194 GLU 198 LYS 200 -1.08916 195 GLU 198 MET 201 -0.37630 196 ALA 199 MET 201 -0.84696 197 ALA 199 GLN 202 -0.42161 198 LYS 200 GLN 202 -1.77116 199 LYS 200 GLU 203 -0.57691 200 MET 201 GLU 203 -1.20062 201 MET 201 LEU 204 -0.54359 202 GLN 202 LEU 204 -1.49220 203 GLN 202 ALA 205 -0.70668 204 GLU 203 ALA 205 -1.33783 205 GLU 203 GLN 206 -0.38187 206 LEU 204 GLN 206 -0.90469 207 LEU 204 VAL 207 -0.36753 208 ALA 205 VAL 207 -0.67099 209 SER 208 LYS 210 -0.92847 210 SER 208 LEU 211 -0.38058 211 GLN 209 LEU 211 -0.85503 212 GLN 209 MET 212 -0.35370 213 LYS 210 MET 212 -1.18960 214 LYS 210 GLU 213 -0.47177 215 LEU 211 GLU 213 -1.27772 216 LEU 211 ILE 214 -0.68408 217 MET 212 ILE 214 -1.28086 218 MET 212 ALA 215 -0.60505 219 GLU 213 ALA 215 -1.02841 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.57858 2 VAL 7 THR 29 -0.59512 3 PRO 9 LYS 27 -0.38322 4 LEU 10 ALA 26 -0.45144 5 SER 11 ILE 25 -0.75251 6 SER 11 GLN 55 -0.91116 7 LEU 12 THR 23 -0.48480 8 LEU 12 LEU 54 -0.68293 9 GLY 13 THR 22 -0.39555 10 GLY 13 VAL 53 -0.56319 11 ILE 14 MET 21 -0.40570 12 GLU 15 VAL 20 -0.80256 13 THR 16 GLY 18 -1.30750 14 THR 16 LEU 221 -0.31652 15 GLY 19 ARG 60 -0.69340 16 VAL 20 LYS 59 -0.44980 17 ALA 26 ASN 28 -0.54087 18 PRO 32 ILE 91 -0.36993 19 THR 33 ASP 90 -0.47122 20 LYS 34 PHE 89 -0.45599 21 HIS 35 THR 88 -0.45757 22 SER 36 VAL 87 -0.42410 23 PHE 39 ARG 219 -0.84843 24 THR 41 ARG 80 -0.30993 25 THR 41 LEU 220 -0.31864 26 GLU 43 ASN 45 -0.69365 27 GLU 43 PRO 79 -0.62010 28 ASP 44 ALA 78 -0.30058 29 SER 47 GLY 74 -0.37402 30 ALA 48 LEU 72 -0.42864 31 VAL 49 THR 223 -0.80142 32 SER 50 PHE 70 -0.70763 33 ILE 51 GLN 69 -0.88398 34 HIS 52 GLY 68 -0.61778 35 VAL 53 SER 66 -0.87210 36 LEU 54 LYS 65 -0.56618 37 GLN 55 ASN 64 -0.30936 38 ARG 60 ALA 62 -0.94513 39 ALA 61 ASP 63 -0.83135 40 ILE 85 ALA 101 -0.49304 41 PHE 89 HIS 98 -0.43547 42 ASP 90 LEU 97 -0.68357 43 ILE 91 GLY 95 -0.47001 44 ASP 92 ASP 94 -0.89720 45 ILE 96 ILE 114 -0.34625 46 LEU 97 THR 113 -0.52894 47 HIS 98 ILE 112 -0.57203 48 VAL 99 LYS 111 -0.45946 49 SER 100 GLN 110 -0.51610 50 ALA 101 LYS 108 -0.32499 51 LYS 102 GLY 107 -0.51760 52 ASP 103 ASN 105 -0.69556 53 LYS 115 SER 117 -0.87029 54 LEU 120 GLU 124 -0.43949 55 ASN 121 ASP 123 -1.06829 56 ASN 121 GLU 124 -0.60469 57 GLU 122 GLU 124 -1.46544 58 GLU 122 ILE 125 -0.52381 59 ASP 123 ILE 125 -1.05607 60 ASP 123 GLN 126 -0.46517 61 GLU 124 GLN 126 -1.43619 62 GLU 124 LYS 127 -0.65918 63 ILE 125 LYS 127 -1.60826 64 ILE 125 MET 128 -0.42320 65 GLN 126 MET 128 -1.25123 66 GLN 126 VAL 129 -0.64727 67 LYS 127 VAL 129 -1.49194 68 LYS 127 ARG 130 -0.47901 69 MET 128 ARG 130 -0.73916 70 MET 128 ASP 131 -0.40449 71 VAL 129 ASP 131 -1.07278 72 ARG 130 ALA 132 -0.55632 73 ASP 131 GLU 133 -1.39064 74 ASP 131 ALA 134 -0.42461 75 ALA 132 ALA 134 -0.86372 76 ALA 132 ASN 135 -0.54681 77 GLU 133 ASN 135 -1.36575 78 ASN 135 GLU 137 -1.32457 79 ASN 135 ALA 138 -0.53061 80 ALA 136 ALA 138 -1.09933 81 ALA 136 ASP 139 -0.55918 82 GLU 137 ASP 139 -1.77873 83 GLU 137 ARG 140 -0.63894 84 ALA 138 ARG 140 -1.28432 85 ALA 138 LYS 141 -0.61287 86 ASP 139 LYS 141 -1.19390 87 ASP 139 PHE 142 -0.39394 88 ARG 140 PHE 142 -0.71961 89 ARG 140 GLU 143 -0.46975 90 LYS 141 GLU 143 -1.50481 91 LYS 141 GLU 144 -0.41485 92 PHE 142 GLU 144 -0.85579 93 PHE 142 LEU 145 -0.39123 94 GLU 143 LEU 145 -1.48383 95 GLU 143 VAL 146 -0.40683 96 GLU 144 VAL 146 -0.72089 97 GLU 144 GLN 147 -0.35596 98 LEU 145 GLN 147 -1.10635 99 LEU 145 THR 148 -0.37566 100 VAL 146 THR 148 -0.69305 101 VAL 146 ARG 149 -0.44383 102 GLN 147 ARG 149 -1.19646 103 GLN 147 ASN 150 -0.44783 104 THR 148 ASN 150 -0.89485 105 THR 148 GLN 151 -0.33912 106 ARG 149 GLN 151 -1.56209 107 ARG 149 GLY 152 -0.51000 108 ASN 150 GLY 152 -1.07532 109 ASN 150 ASP 153 -0.35632 110 GLN 151 ASP 153 -1.12977 111 GLN 151 HIS 154 -0.55783 112 GLY 152 HIS 154 -1.76715 113 GLY 152 LEU 155 -0.75818 114 ASP 153 LEU 155 -1.29903 115 ASP 153 LEU 156 -0.56032 116 HIS 154 LEU 156 -1.04637 117 HIS 154 HIS 157 -0.53608 118 LEU 155 HIS 157 -0.98414 119 LEU 155 SER 158 -0.50237 120 LEU 156 SER 158 -0.94704 121 LEU 156 THR 159 -0.51980 122 HIS 157 THR 159 -1.00488 123 SER 158 ARG 160 -0.53370 124 SER 158 LYS 161 -0.36423 125 THR 159 LYS 161 -1.25896 126 THR 159 GLN 162 -0.32394 127 ARG 160 GLN 162 -0.54533 128 LYS 161 VAL 163 -1.34680 129 LYS 161 GLU 164 -0.40828 130 GLN 162 GLU 164 -0.84719 131 GLN 162 GLU 165 -0.34377 132 VAL 163 GLU 165 -1.19442 133 VAL 163 ALA 166 -0.45477 134 GLU 164 ALA 166 -1.26865 135 ALA 166 ASP 168 -1.02938 136 ALA 166 LYS 169 -0.48831 137 GLY 167 LYS 169 -0.70254 138 PRO 171 ASP 173 -1.22494 139 PRO 171 ASP 174 -0.63099 140 ALA 172 ASP 174 -1.35072 141 ALA 172 LYS 175 -0.44645 142 ASP 173 LYS 175 -0.83707 143 ASP 174 THR 176 -0.79378 144 ASP 174 ALA 177 -0.30711 145 LYS 175 ALA 177 -0.85002 146 LYS 175 ILE 178 -0.41672 147 THR 176 ILE 178 -1.02103 148 THR 176 GLU 179 -0.40204 149 ALA 177 GLU 179 -0.99016 150 ALA 177 SER 180 -0.52840 151 ILE 178 SER 180 -1.34867 152 ILE 178 ALA 181 -0.60921 153 GLU 179 ALA 181 -1.07341 154 GLU 179 LEU 182 -0.42504 155 SER 180 LEU 182 -1.03093 156 SER 180 THR 183 -0.42663 157 ALA 181 THR 183 -1.12703 158 ALA 181 ALA 184 -0.49221 159 LEU 182 ALA 184 -1.16438 160 LEU 182 LEU 185 -0.50480 161 THR 183 LEU 185 -1.16782 162 THR 183 GLU 186 -0.44289 163 ALA 184 GLU 186 -1.13005 164 ALA 184 THR 187 -0.57428 165 LEU 185 THR 187 -1.35163 166 LEU 185 ALA 188 -0.57222 167 GLU 186 ALA 188 -1.12134 168 GLU 186 LEU 189 -0.36222 169 THR 187 LEU 189 -1.05299 170 ALA 188 LYS 190 -0.70977 171 ASP 193 ALA 195 -1.03282 172 ASP 193 ALA 196 -0.41168 173 LYS 194 ALA 196 -1.12430 174 LYS 194 ILE 197 -0.57226 175 ALA 195 ILE 197 -1.35794 176 ALA 195 GLU 198 -0.80155 177 ALA 196 GLU 198 -1.37989 178 ALA 196 ALA 199 -0.43151 179 ILE 197 ALA 199 -0.80698 180 ILE 197 LYS 200 -0.41054 181 GLU 198 LYS 200 -1.08916 182 GLU 198 MET 201 -0.37630 183 ALA 199 MET 201 -0.84696 184 ALA 199 GLN 202 -0.42161 185 LYS 200 GLN 202 -1.77116 186 LYS 200 GLU 203 -0.57691 187 MET 201 GLU 203 -1.20062 188 MET 201 LEU 204 -0.54359 189 GLN 202 LEU 204 -1.49220 190 GLN 202 ALA 205 -0.70668 191 GLU 203 ALA 205 -1.33783 192 GLU 203 GLN 206 -0.38187 193 LEU 204 GLN 206 -0.90469 194 LEU 204 VAL 207 -0.36753 195 ALA 205 VAL 207 -0.67099 196 SER 208 LYS 210 -0.92847 197 SER 208 LEU 211 -0.38058 198 GLN 209 LEU 211 -0.85503 199 GLN 209 MET 212 -0.35370 200 LYS 210 MET 212 -1.18960 201 LYS 210 GLU 213 -0.47177 202 LEU 211 GLU 213 -1.27772 203 LEU 211 ILE 214 -0.68408 204 MET 212 ILE 214 -1.28086 205 MET 212 ALA 215 -0.60505 206 GLU 213 ALA 215 -1.02841 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.371352515989093 1 roznica 0.370704496891049 1 roznica 0.370064731038649 1 roznica 0.369433650632774 1 roznica 0.368811677025296 1 roznica 0.368199220544005 1 roznica 0.367596680106576 1 roznica 0.367004442583688 1 roznica 0.366422881948810 1 roznica 0.365852358260807 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 GLN 84 75 VAL 38 ASN 218 76 PHE 39 PRO 83 77 PHE 39 GLN 84 78 PHE 39 ASN 218 79 PHE 39 ARG 219 80 PHE 39 LEU 220 81 SER 40 ALA 42 82 SER 40 ARG 80 83 SER 40 GLY 81 84 SER 40 MET 82 85 SER 40 PRO 83 86 SER 40 ARG 219 87 SER 40 LEU 220 88 THR 41 GLU 43 89 THR 41 ARG 80 90 THR 41 LEU 220 91 THR 41 LEU 221 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 ASN 45 PRO 77 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 ILE 114 ALA 116 188 LYS 115 SER 117 189 ALA 116 SER 118 190 LEU 120 GLU 122 191 LEU 120 ASP 123 192 LEU 120 GLU 124 193 ASN 121 ASP 123 194 ASN 121 GLU 124 195 ASN 121 ILE 125 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 ASP 123 ILE 125 199 ASP 123 GLN 126 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 LYS 194 ALA 196 348 LYS 194 ILE 197 349 LYS 194 GLU 198 350 ALA 195 ILE 197 351 ALA 195 GLU 198 352 ALA 195 ALA 199 353 ALA 196 GLU 198 354 ALA 196 ALA 199 355 ILE 197 ALA 199 356 ILE 197 LYS 200 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLU 203 ALA 205 369 GLU 203 GLN 206 370 LEU 204 GLN 206 371 LEU 204 VAL 207 372 ALA 205 VAL 207 373 ALA 205 SER 208 374 GLN 206 SER 208 375 VAL 207 GLN 209 376 SER 208 LYS 210 377 SER 208 LEU 211 378 GLN 209 LEU 211 379 GLN 209 MET 212 380 LYS 210 MET 212 381 LYS 210 GLU 213 382 LYS 210 ILE 214 383 LEU 211 GLU 213 384 LEU 211 ILE 214 385 LEU 211 ALA 215 386 MET 212 ILE 214 387 MET 212 ALA 215 388 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -210.815190666843 VDW energy between peptide-group centers: -392.963067831144 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.57416 2 VAL 7 ASN 28 -0.57785 3 VAL 7 THR 29 -0.59433 4 PRO 9 LYS 27 -0.38583 5 LEU 10 ALA 26 -0.44789 6 LEU 10 GLN 55 -0.49952 7 LEU 10 GLY 56 -0.30171 8 SER 11 ILE 25 -0.75371 9 SER 11 GLN 55 -0.90996 10 LEU 12 THR 23 -0.48556 11 LEU 12 LEU 24 -0.39805 12 LEU 12 LEU 54 -0.68662 13 GLY 13 MET 21 -0.31440 14 GLY 13 THR 22 -0.39372 15 GLY 13 VAL 53 -0.56775 16 ILE 14 MET 21 -0.40502 17 GLU 15 GLY 19 -0.47046 18 GLU 15 VAL 20 -0.81402 19 THR 16 GLY 18 -1.30119 20 THR 16 LEU 221 -0.31709 21 GLY 19 ARG 60 -0.68832 22 VAL 20 LYS 59 -0.44453 23 VAL 20 ARG 60 -0.60274 24 ALA 26 ASN 28 -0.53625 25 PRO 32 ILE 91 -0.37532 26 THR 33 ASP 90 -0.47253 27 LYS 34 THR 88 -0.32531 28 LYS 34 PHE 89 -0.46188 29 HIS 35 THR 88 -0.46098 30 SER 36 VAL 87 -0.42010 31 PHE 39 ARG 219 -0.83535 32 SER 40 LEU 220 -0.30174 33 THR 41 ARG 80 -0.30663 34 THR 41 LEU 220 -0.31826 35 GLU 43 ASN 45 -0.71776 36 GLU 43 PRO 79 -0.56612 37 SER 47 ASP 73 -0.33253 38 SER 47 GLY 74 -0.37159 39 ALA 48 LEU 72 -0.42776 40 VAL 49 THR 223 -0.79647 41 SER 50 PHE 70 -0.71930 42 ILE 51 GLN 69 -0.89927 43 HIS 52 GLY 68 -0.61397 44 VAL 53 SER 66 -0.86425 45 LEU 54 ASN 64 -0.32415 46 LEU 54 LYS 65 -0.56284 47 GLN 55 ASN 64 -0.30889 48 ARG 60 ALA 62 -0.94506 49 ALA 61 ASP 63 -0.83418 50 ILE 85 ALA 101 -0.49319 51 ILE 85 LYS 102 -0.31403 52 GLU 86 ALA 101 -0.32072 53 PHE 89 HIS 98 -0.43328 54 ASP 90 LEU 97 -0.67978 55 ILE 91 GLY 95 -0.46728 56 ILE 91 ILE 96 -0.43142 57 ASP 92 ASP 94 -0.88901 58 ILE 96 ILE 114 -0.34480 59 LEU 97 THR 113 -0.53366 60 HIS 98 ILE 112 -0.57394 61 VAL 99 LYS 111 -0.45672 62 SER 100 GLU 109 -0.38355 63 SER 100 GLN 110 -0.51042 64 ALA 101 LYS 108 -0.32354 65 LYS 102 GLY 107 -0.51544 66 ASP 103 ASN 105 -0.69171 67 LYS 115 SER 117 -0.86964 68 LEU 120 GLU 124 -0.43068 69 ASN 121 ASP 123 -1.05076 70 ASN 121 GLU 124 -0.57240 71 GLU 122 GLU 124 -1.36763 72 GLU 122 ILE 125 -0.51788 73 ASP 123 ILE 125 -1.09471 74 ASP 123 GLN 126 -0.48561 75 GLU 124 GLN 126 -1.50635 76 GLU 124 LYS 127 -0.66262 77 ILE 125 LYS 127 -1.53231 78 ILE 125 MET 128 -0.41730 79 GLN 126 MET 128 -1.20132 80 GLN 126 VAL 129 -0.63011 81 LYS 127 VAL 129 -1.52290 82 LYS 127 ARG 130 -0.48491 83 MET 128 ARG 130 -0.74612 84 MET 128 ASP 131 -0.40594 85 VAL 129 ASP 131 -1.06135 86 ARG 130 ALA 132 -0.58166 87 ARG 130 GLU 133 -0.30441 88 ASP 131 GLU 133 -1.42850 89 ASP 131 ALA 134 -0.42876 90 ALA 132 ALA 134 -0.86817 91 ALA 132 ASN 135 -0.51840 92 GLU 133 ASN 135 -1.25406 93 ASN 135 GLU 137 -1.37472 94 ASN 135 ALA 138 -0.54453 95 ALA 136 ALA 138 -1.10230 96 ALA 136 ASP 139 -0.54864 97 GLU 137 ASP 139 -1.67851 98 GLU 137 ARG 140 -0.61705 99 ALA 138 ARG 140 -1.30226 100 ALA 138 LYS 141 -0.60910 101 ASP 139 LYS 141 -1.19818 102 ASP 139 PHE 142 -0.41369 103 ARG 140 PHE 142 -0.75398 104 ARG 140 GLU 143 -0.48200 105 LYS 141 GLU 143 -1.51633 106 LYS 141 GLU 144 -0.41503 107 PHE 142 GLU 144 -0.85349 108 PHE 142 LEU 145 -0.38452 109 GLU 143 LEU 145 -1.40080 110 GLU 143 VAL 146 -0.39821 111 GLU 144 VAL 146 -0.73756 112 GLU 144 GLN 147 -0.35209 113 LEU 145 GLN 147 -1.07630 114 LEU 145 THR 148 -0.38210 115 VAL 146 THR 148 -0.71007 116 VAL 146 ARG 149 -0.45521 117 GLN 147 ARG 149 -1.22393 118 GLN 147 ASN 150 -0.45206 119 THR 148 ASN 150 -0.89466 120 THR 148 GLN 151 -0.34112 121 ARG 149 GLN 151 -1.49912 122 ARG 149 GLY 152 -0.49194 123 ASN 150 GLY 152 -1.06105 124 ASN 150 ASP 153 -0.35786 125 GLN 151 ASP 153 -1.14552 126 GLN 151 HIS 154 -0.56102 127 GLY 152 HIS 154 -1.76328 128 GLY 152 LEU 155 -0.75935 129 ASP 153 LEU 155 -1.30585 130 ASP 153 LEU 156 -0.56379 131 HIS 154 LEU 156 -1.05722 132 HIS 154 HIS 157 -0.54259 133 LEU 155 HIS 157 -0.99776 134 LEU 155 SER 158 -0.50406 135 LEU 156 SER 158 -0.93711 136 LEU 156 THR 159 -0.50887 137 HIS 157 THR 159 -1.00132 138 SER 158 ARG 160 -0.55602 139 SER 158 LYS 161 -0.37778 140 THR 159 LYS 161 -1.27310 141 THR 159 GLN 162 -0.32644 142 ARG 160 GLN 162 -0.54981 143 LYS 161 VAL 163 -1.29020 144 LYS 161 GLU 164 -0.40921 145 GLN 162 GLU 164 -0.89070 146 GLN 162 GLU 165 -0.35894 147 VAL 163 GLU 165 -1.23143 148 VAL 163 ALA 166 -0.45569 149 GLU 164 ALA 166 -1.21380 150 ALA 166 ASP 168 -1.02114 151 ALA 166 LYS 169 -0.48856 152 GLY 167 LYS 169 -0.69804 153 PRO 171 ASP 173 -1.21674 154 PRO 171 ASP 174 -0.62876 155 ALA 172 ASP 174 -1.34922 156 ALA 172 LYS 175 -0.44860 157 ASP 173 LYS 175 -0.84345 158 ASP 174 THR 176 -0.79001 159 ASP 174 ALA 177 -0.31154 160 LYS 175 ALA 177 -0.86413 161 LYS 175 ILE 178 -0.41905 162 THR 176 ILE 178 -1.01816 163 THR 176 GLU 179 -0.39887 164 ALA 177 GLU 179 -0.97757 165 ALA 177 SER 180 -0.51904 166 ILE 178 SER 180 -1.32414 167 ILE 178 ALA 181 -0.60639 168 GLU 179 ALA 181 -1.07609 169 GLU 179 LEU 182 -0.42947 170 SER 180 LEU 182 -1.03065 171 SER 180 THR 183 -0.43080 172 ALA 181 THR 183 -1.12407 173 ALA 181 ALA 184 -0.49503 174 LEU 182 ALA 184 -1.17114 175 LEU 182 LEU 185 -0.50466 176 THR 183 LEU 185 -1.16034 177 THR 183 GLU 186 -0.44234 178 ALA 184 GLU 186 -1.12932 179 ALA 184 THR 187 -0.57528 180 LEU 185 THR 187 -1.36653 181 LEU 185 ALA 188 -0.57771 182 GLU 186 ALA 188 -1.12557 183 GLU 186 LEU 189 -0.36280 184 THR 187 LEU 189 -1.05869 185 ALA 188 LYS 190 -0.70693 186 ASP 193 ALA 195 -1.03566 187 ASP 193 ALA 196 -0.41413 188 LYS 194 ALA 196 -1.14467 189 LYS 194 ILE 197 -0.57282 190 ALA 195 ILE 197 -1.34606 191 ALA 195 GLU 198 -0.79467 192 ALA 196 GLU 198 -1.37777 193 ALA 196 ALA 199 -0.43718 194 ILE 197 ALA 199 -0.81986 195 ILE 197 LYS 200 -0.42083 196 GLU 198 LYS 200 -1.11738 197 GLU 198 MET 201 -0.38077 198 ALA 199 MET 201 -0.84315 199 ALA 199 GLN 202 -0.41750 200 LYS 200 GLN 202 -1.74004 201 LYS 200 GLU 203 -0.56903 202 MET 201 GLU 203 -1.20409 203 MET 201 LEU 204 -0.54781 204 GLN 202 LEU 204 -1.51321 205 GLN 202 ALA 205 -0.71190 206 GLU 203 ALA 205 -1.33290 207 GLU 203 GLN 206 -0.38097 208 LEU 204 GLN 206 -0.90339 209 LEU 204 VAL 207 -0.36594 210 ALA 205 VAL 207 -0.66782 211 SER 208 LYS 210 -0.92907 212 SER 208 LEU 211 -0.38495 213 GLN 209 LEU 211 -0.86352 214 GLN 209 MET 212 -0.35555 215 LYS 210 MET 212 -1.17912 216 LYS 210 GLU 213 -0.47097 217 LEU 211 GLU 213 -1.28299 218 LEU 211 ILE 214 -0.68274 219 MET 212 ILE 214 -1.27928 220 MET 212 ALA 215 -0.60932 221 GLU 213 ALA 215 -1.04471 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.57416 2 VAL 7 THR 29 -0.59433 3 PRO 9 LYS 27 -0.38583 4 LEU 10 ALA 26 -0.44789 5 LEU 10 GLY 56 -0.30171 6 SER 11 ILE 25 -0.75371 7 SER 11 GLN 55 -0.90996 8 LEU 12 THR 23 -0.48556 9 LEU 12 LEU 54 -0.68662 10 GLY 13 THR 22 -0.39372 11 GLY 13 VAL 53 -0.56775 12 ILE 14 MET 21 -0.40502 13 GLU 15 VAL 20 -0.81402 14 THR 16 GLY 18 -1.30119 15 THR 16 LEU 221 -0.31709 16 GLY 19 ARG 60 -0.68832 17 VAL 20 LYS 59 -0.44453 18 ALA 26 ASN 28 -0.53625 19 PRO 32 ILE 91 -0.37532 20 THR 33 ASP 90 -0.47253 21 LYS 34 PHE 89 -0.46188 22 HIS 35 THR 88 -0.46098 23 SER 36 VAL 87 -0.42010 24 PHE 39 ARG 219 -0.83535 25 THR 41 ARG 80 -0.30663 26 THR 41 LEU 220 -0.31826 27 GLU 43 ASN 45 -0.71776 28 GLU 43 PRO 79 -0.56612 29 SER 47 GLY 74 -0.37159 30 ALA 48 LEU 72 -0.42776 31 VAL 49 THR 223 -0.79647 32 SER 50 PHE 70 -0.71930 33 ILE 51 GLN 69 -0.89927 34 HIS 52 GLY 68 -0.61397 35 VAL 53 SER 66 -0.86425 36 LEU 54 LYS 65 -0.56284 37 GLN 55 ASN 64 -0.30889 38 ARG 60 ALA 62 -0.94506 39 ALA 61 ASP 63 -0.83418 40 ILE 85 ALA 101 -0.49319 41 PHE 89 HIS 98 -0.43328 42 ASP 90 LEU 97 -0.67978 43 ILE 91 GLY 95 -0.46728 44 ASP 92 ASP 94 -0.88901 45 ILE 96 ILE 114 -0.34480 46 LEU 97 THR 113 -0.53366 47 HIS 98 ILE 112 -0.57394 48 VAL 99 LYS 111 -0.45672 49 SER 100 GLN 110 -0.51042 50 ALA 101 LYS 108 -0.32354 51 LYS 102 GLY 107 -0.51544 52 ASP 103 ASN 105 -0.69171 53 LYS 115 SER 117 -0.86964 54 LEU 120 GLU 124 -0.43068 55 ASN 121 ASP 123 -1.05076 56 ASN 121 GLU 124 -0.57240 57 GLU 122 GLU 124 -1.36763 58 GLU 122 ILE 125 -0.51788 59 ASP 123 ILE 125 -1.09471 60 ASP 123 GLN 126 -0.48561 61 GLU 124 GLN 126 -1.50635 62 GLU 124 LYS 127 -0.66262 63 ILE 125 LYS 127 -1.53231 64 ILE 125 MET 128 -0.41730 65 GLN 126 MET 128 -1.20132 66 GLN 126 VAL 129 -0.63011 67 LYS 127 VAL 129 -1.52290 68 LYS 127 ARG 130 -0.48491 69 MET 128 ARG 130 -0.74612 70 MET 128 ASP 131 -0.40594 71 VAL 129 ASP 131 -1.06135 72 ARG 130 ALA 132 -0.58166 73 ARG 130 GLU 133 -0.30441 74 ASP 131 GLU 133 -1.42850 75 ASP 131 ALA 134 -0.42876 76 ALA 132 ALA 134 -0.86817 77 ALA 132 ASN 135 -0.51840 78 GLU 133 ASN 135 -1.25406 79 ASN 135 GLU 137 -1.37472 80 ASN 135 ALA 138 -0.54453 81 ALA 136 ALA 138 -1.10230 82 ALA 136 ASP 139 -0.54864 83 GLU 137 ASP 139 -1.67851 84 GLU 137 ARG 140 -0.61705 85 ALA 138 ARG 140 -1.30226 86 ALA 138 LYS 141 -0.60910 87 ASP 139 LYS 141 -1.19818 88 ASP 139 PHE 142 -0.41369 89 ARG 140 PHE 142 -0.75398 90 ARG 140 GLU 143 -0.48200 91 LYS 141 GLU 143 -1.51633 92 LYS 141 GLU 144 -0.41503 93 PHE 142 GLU 144 -0.85349 94 PHE 142 LEU 145 -0.38452 95 GLU 143 LEU 145 -1.40080 96 GLU 143 VAL 146 -0.39821 97 GLU 144 VAL 146 -0.73756 98 GLU 144 GLN 147 -0.35209 99 LEU 145 GLN 147 -1.07630 100 LEU 145 THR 148 -0.38210 101 VAL 146 THR 148 -0.71007 102 VAL 146 ARG 149 -0.45521 103 GLN 147 ARG 149 -1.22393 104 GLN 147 ASN 150 -0.45206 105 THR 148 ASN 150 -0.89466 106 THR 148 GLN 151 -0.34112 107 ARG 149 GLN 151 -1.49912 108 ARG 149 GLY 152 -0.49194 109 ASN 150 GLY 152 -1.06105 110 ASN 150 ASP 153 -0.35786 111 GLN 151 ASP 153 -1.14552 112 GLN 151 HIS 154 -0.56102 113 GLY 152 HIS 154 -1.76328 114 GLY 152 LEU 155 -0.75935 115 ASP 153 LEU 155 -1.30585 116 ASP 153 LEU 156 -0.56379 117 HIS 154 LEU 156 -1.05722 118 HIS 154 HIS 157 -0.54259 119 LEU 155 HIS 157 -0.99776 120 LEU 155 SER 158 -0.50406 121 LEU 156 SER 158 -0.93711 122 LEU 156 THR 159 -0.50887 123 HIS 157 THR 159 -1.00132 124 SER 158 ARG 160 -0.55602 125 SER 158 LYS 161 -0.37778 126 THR 159 LYS 161 -1.27310 127 THR 159 GLN 162 -0.32644 128 ARG 160 GLN 162 -0.54981 129 LYS 161 VAL 163 -1.29020 130 LYS 161 GLU 164 -0.40921 131 GLN 162 GLU 164 -0.89070 132 GLN 162 GLU 165 -0.35894 133 VAL 163 GLU 165 -1.23143 134 VAL 163 ALA 166 -0.45569 135 GLU 164 ALA 166 -1.21380 136 ALA 166 ASP 168 -1.02114 137 ALA 166 LYS 169 -0.48856 138 GLY 167 LYS 169 -0.69804 139 PRO 171 ASP 173 -1.21674 140 PRO 171 ASP 174 -0.62876 141 ALA 172 ASP 174 -1.34922 142 ALA 172 LYS 175 -0.44860 143 ASP 173 LYS 175 -0.84345 144 ASP 174 THR 176 -0.79001 145 ASP 174 ALA 177 -0.31154 146 LYS 175 ALA 177 -0.86413 147 LYS 175 ILE 178 -0.41905 148 THR 176 ILE 178 -1.01816 149 THR 176 GLU 179 -0.39887 150 ALA 177 GLU 179 -0.97757 151 ALA 177 SER 180 -0.51904 152 ILE 178 SER 180 -1.32414 153 ILE 178 ALA 181 -0.60639 154 GLU 179 ALA 181 -1.07609 155 GLU 179 LEU 182 -0.42947 156 SER 180 LEU 182 -1.03065 157 SER 180 THR 183 -0.43080 158 ALA 181 THR 183 -1.12407 159 ALA 181 ALA 184 -0.49503 160 LEU 182 ALA 184 -1.17114 161 LEU 182 LEU 185 -0.50466 162 THR 183 LEU 185 -1.16034 163 THR 183 GLU 186 -0.44234 164 ALA 184 GLU 186 -1.12932 165 ALA 184 THR 187 -0.57528 166 LEU 185 THR 187 -1.36653 167 LEU 185 ALA 188 -0.57771 168 GLU 186 ALA 188 -1.12557 169 GLU 186 LEU 189 -0.36280 170 THR 187 LEU 189 -1.05869 171 ALA 188 LYS 190 -0.70693 172 ASP 193 ALA 195 -1.03566 173 ASP 193 ALA 196 -0.41413 174 LYS 194 ALA 196 -1.14467 175 LYS 194 ILE 197 -0.57282 176 ALA 195 ILE 197 -1.34606 177 ALA 195 GLU 198 -0.79467 178 ALA 196 GLU 198 -1.37777 179 ALA 196 ALA 199 -0.43718 180 ILE 197 ALA 199 -0.81986 181 ILE 197 LYS 200 -0.42083 182 GLU 198 LYS 200 -1.11738 183 GLU 198 MET 201 -0.38077 184 ALA 199 MET 201 -0.84315 185 ALA 199 GLN 202 -0.41750 186 LYS 200 GLN 202 -1.74004 187 LYS 200 GLU 203 -0.56903 188 MET 201 GLU 203 -1.20409 189 MET 201 LEU 204 -0.54781 190 GLN 202 LEU 204 -1.51321 191 GLN 202 ALA 205 -0.71190 192 GLU 203 ALA 205 -1.33290 193 GLU 203 GLN 206 -0.38097 194 LEU 204 GLN 206 -0.90339 195 LEU 204 VAL 207 -0.36594 196 ALA 205 VAL 207 -0.66782 197 SER 208 LYS 210 -0.92907 198 SER 208 LEU 211 -0.38495 199 GLN 209 LEU 211 -0.86352 200 GLN 209 MET 212 -0.35555 201 LYS 210 MET 212 -1.17912 202 LYS 210 GLU 213 -0.47097 203 LEU 211 GLU 213 -1.28299 204 LEU 211 ILE 214 -0.68274 205 MET 212 ILE 214 -1.27928 206 MET 212 ALA 215 -0.60932 207 GLU 213 ALA 215 -1.04471 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.365293265359164 1 roznica 0.364745882315158 1 roznica 0.364210519490948 1 roznica 0.363687467981446 1 roznica 0.363176998155444 1 roznica 0.362679358190351 1 roznica 0.362194772683988 1 roznica 0.361723441332028 1 roznica 0.361265537739376 1 roznica 0.360821208381390 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 GLN 84 75 VAL 38 ASN 218 76 PHE 39 PRO 83 77 PHE 39 GLN 84 78 PHE 39 ASN 218 79 PHE 39 ARG 219 80 PHE 39 LEU 220 81 SER 40 ALA 42 82 SER 40 ARG 80 83 SER 40 GLY 81 84 SER 40 MET 82 85 SER 40 PRO 83 86 SER 40 ARG 219 87 SER 40 LEU 220 88 THR 41 GLU 43 89 THR 41 ARG 80 90 THR 41 LEU 220 91 THR 41 LEU 221 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 ASN 45 PRO 77 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 ILE 114 ALA 116 188 LYS 115 SER 117 189 ALA 116 SER 118 190 LEU 120 GLU 122 191 LEU 120 ASP 123 192 LEU 120 GLU 124 193 ASN 121 ASP 123 194 ASN 121 GLU 124 195 ASN 121 ILE 125 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 ASP 123 ILE 125 199 ASP 123 GLN 126 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 LYS 194 ALA 196 348 LYS 194 ILE 197 349 LYS 194 GLU 198 350 ALA 195 ILE 197 351 ALA 195 GLU 198 352 ALA 195 ALA 199 353 ALA 196 GLU 198 354 ALA 196 ALA 199 355 ALA 196 LYS 200 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 MET 201 GLU 203 365 MET 201 LEU 204 366 MET 201 ALA 205 367 GLN 202 LEU 204 368 GLN 202 ALA 205 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -210.629104706974 VDW energy between peptide-group centers: -393.981969573693 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.56833 2 VAL 7 ASN 28 -0.57873 3 VAL 7 THR 29 -0.59223 4 PRO 9 LYS 27 -0.38874 5 LEU 10 ALA 26 -0.44434 6 LEU 10 GLN 55 -0.50007 7 LEU 10 GLY 56 -0.30464 8 SER 11 ILE 25 -0.75522 9 SER 11 GLN 55 -0.90964 10 LEU 12 THR 23 -0.48650 11 LEU 12 LEU 24 -0.39945 12 LEU 12 LEU 54 -0.68852 13 GLY 13 MET 21 -0.31228 14 GLY 13 THR 22 -0.39400 15 GLY 13 VAL 53 -0.57345 16 ILE 14 MET 21 -0.40574 17 GLU 15 GLY 19 -0.46914 18 GLU 15 VAL 20 -0.82415 19 THR 16 GLY 18 -1.28891 20 THR 16 LEU 221 -0.31845 21 GLY 19 ARG 60 -0.68055 22 VAL 20 LYS 59 -0.43926 23 VAL 20 ARG 60 -0.59714 24 ALA 26 ASN 28 -0.52887 25 PRO 32 ILE 91 -0.38006 26 THR 33 ASP 90 -0.47395 27 LYS 34 THR 88 -0.32750 28 LYS 34 PHE 89 -0.46735 29 HIS 35 THR 88 -0.46372 30 SER 36 VAL 87 -0.41580 31 PHE 39 ARG 219 -0.82251 32 SER 40 LEU 220 -0.30501 33 THR 41 ARG 80 -0.30305 34 THR 41 LEU 220 -0.31874 35 GLU 43 ASN 45 -0.74301 36 GLU 43 PRO 79 -0.52146 37 SER 47 ASP 73 -0.33846 38 SER 47 GLY 74 -0.36935 39 ALA 48 LEU 72 -0.42865 40 VAL 49 THR 223 -0.79157 41 SER 50 PHE 70 -0.73126 42 ILE 51 GLN 69 -0.91555 43 HIS 52 GLY 68 -0.61007 44 VAL 53 SER 66 -0.85620 45 LEU 54 ASN 64 -0.32488 46 LEU 54 LYS 65 -0.55795 47 GLN 55 ASN 64 -0.30907 48 ARG 60 ALA 62 -0.94432 49 ALA 61 ASP 63 -0.83818 50 ILE 85 ALA 101 -0.49418 51 ILE 85 LYS 102 -0.31129 52 GLU 86 ALA 101 -0.31908 53 PHE 89 HIS 98 -0.43042 54 ASP 90 LEU 97 -0.67623 55 ILE 91 GLY 95 -0.46598 56 ILE 91 ILE 96 -0.43164 57 ASP 92 ASP 94 -0.88283 58 ILE 96 ILE 114 -0.34309 59 LEU 97 THR 113 -0.53878 60 HIS 98 ILE 112 -0.57522 61 VAL 99 LYS 111 -0.45486 62 SER 100 GLU 109 -0.38010 63 SER 100 GLN 110 -0.50483 64 ALA 101 LYS 108 -0.32232 65 LYS 102 GLY 107 -0.51340 66 ASP 103 ASN 105 -0.69131 67 LYS 115 SER 117 -0.87241 68 LEU 120 GLU 124 -0.42308 69 ASN 121 ASP 123 -1.03221 70 ASN 121 GLU 124 -0.54608 71 GLU 122 GLU 124 -1.28762 72 GLU 122 ILE 125 -0.51444 73 ASP 123 ILE 125 -1.13554 74 ASP 123 GLN 126 -0.50552 75 GLU 124 GLN 126 -1.56600 76 GLU 124 LYS 127 -0.66777 77 ILE 125 LYS 127 -1.46282 78 ILE 125 MET 128 -0.41065 79 GLN 126 MET 128 -1.15525 80 GLN 126 VAL 129 -0.61293 81 LYS 127 VAL 129 -1.52715 82 LYS 127 ARG 130 -0.48758 83 MET 128 ARG 130 -0.75087 84 MET 128 ASP 131 -0.40806 85 VAL 129 ASP 131 -1.05046 86 ARG 130 ALA 132 -0.60696 87 ARG 130 GLU 133 -0.31698 88 ASP 131 GLU 133 -1.44586 89 ASP 131 ALA 134 -0.43060 90 ALA 132 ALA 134 -0.86773 91 ALA 132 ASN 135 -0.49624 92 GLU 133 ASN 135 -1.17476 93 ASN 135 GLU 137 -1.40521 94 ASN 135 ALA 138 -0.55374 95 ALA 136 ALA 138 -1.10039 96 ALA 136 ASP 139 -0.53814 97 GLU 137 ASP 139 -1.59789 98 GLU 137 ARG 140 -0.59908 99 ALA 138 ARG 140 -1.31647 100 ALA 138 LYS 141 -0.60641 101 ASP 139 LYS 141 -1.20341 102 ASP 139 PHE 142 -0.43355 103 ARG 140 PHE 142 -0.78909 104 ARG 140 GLU 143 -0.49246 105 LYS 141 GLU 143 -1.51823 106 LYS 141 GLU 144 -0.41430 107 PHE 142 GLU 144 -0.85019 108 PHE 142 LEU 145 -0.37767 109 GLU 143 LEU 145 -1.33365 110 GLU 143 VAL 146 -0.39083 111 GLU 144 VAL 146 -0.75441 112 GLU 144 GLN 147 -0.34888 113 LEU 145 GLN 147 -1.05031 114 LEU 145 THR 148 -0.38886 115 VAL 146 THR 148 -0.73059 116 VAL 146 ARG 149 -0.46634 117 GLN 147 ARG 149 -1.24234 118 GLN 147 ASN 150 -0.45479 119 THR 148 ASN 150 -0.89420 120 THR 148 GLN 151 -0.34223 121 ARG 149 GLN 151 -1.44191 122 ARG 149 GLY 152 -0.47588 123 ASN 150 GLY 152 -1.04869 124 ASN 150 ASP 153 -0.35923 125 GLN 151 ASP 153 -1.16064 126 GLN 151 HIS 154 -0.56436 127 GLY 152 HIS 154 -1.76171 128 GLY 152 LEU 155 -0.76053 129 ASP 153 LEU 155 -1.31095 130 ASP 153 LEU 156 -0.56723 131 HIS 154 LEU 156 -1.06809 132 HIS 154 HIS 157 -0.54987 133 LEU 155 HIS 157 -1.01116 134 LEU 155 SER 158 -0.50566 135 LEU 156 SER 158 -0.92793 136 LEU 156 THR 159 -0.49934 137 HIS 157 THR 159 -0.99482 138 SER 158 ARG 160 -0.57625 139 SER 158 LYS 161 -0.38803 140 THR 159 LYS 161 -1.27653 141 THR 159 GLN 162 -0.32813 142 ARG 160 GLN 162 -0.55274 143 LYS 161 VAL 163 -1.25448 144 LYS 161 GLU 164 -0.41283 145 GLN 162 GLU 164 -0.92991 146 GLN 162 GLU 165 -0.37431 147 VAL 163 GLU 165 -1.26338 148 VAL 163 ALA 166 -0.45644 149 GLU 164 ALA 166 -1.16224 150 ALA 166 ASP 168 -1.01195 151 ALA 166 LYS 169 -0.48948 152 GLY 167 LYS 169 -0.69536 153 PRO 171 ASP 173 -1.20974 154 PRO 171 ASP 174 -0.62729 155 ALA 172 ASP 174 -1.34944 156 ALA 172 LYS 175 -0.45205 157 ASP 173 LYS 175 -0.85128 158 ASP 174 THR 176 -0.78607 159 ASP 174 ALA 177 -0.31583 160 LYS 175 ALA 177 -0.87740 161 LYS 175 ILE 178 -0.42089 162 THR 176 ILE 178 -1.01732 163 THR 176 GLU 179 -0.39555 164 ALA 177 GLU 179 -0.96448 165 ALA 177 SER 180 -0.51048 166 ILE 178 SER 180 -1.30694 167 ILE 178 ALA 181 -0.60388 168 GLU 179 ALA 181 -1.07762 169 GLU 179 LEU 182 -0.43339 170 SER 180 LEU 182 -1.02999 171 SER 180 THR 183 -0.43503 172 ALA 181 THR 183 -1.12445 173 ALA 181 ALA 184 -0.49794 174 LEU 182 ALA 184 -1.17547 175 LEU 182 LEU 185 -0.50461 176 THR 183 LEU 185 -1.15522 177 THR 183 GLU 186 -0.44243 178 ALA 184 GLU 186 -1.13009 179 ALA 184 THR 187 -0.57709 180 LEU 185 THR 187 -1.38069 181 LEU 185 ALA 188 -0.58310 182 GLU 186 ALA 188 -1.12926 183 GLU 186 LEU 189 -0.36328 184 THR 187 LEU 189 -1.06192 185 ALA 188 LYS 190 -0.70392 186 ASP 193 ALA 195 -1.04091 187 ASP 193 ALA 196 -0.41618 188 LYS 194 ALA 196 -1.16040 189 LYS 194 ILE 197 -0.57282 190 ALA 195 ILE 197 -1.33635 191 ALA 195 GLU 198 -0.78994 192 ALA 196 GLU 198 -1.37527 193 ALA 196 ALA 199 -0.44334 194 ILE 197 ALA 199 -0.83516 195 ILE 197 LYS 200 -0.43063 196 GLU 198 LYS 200 -1.13487 197 GLU 198 MET 201 -0.38428 198 ALA 199 MET 201 -0.84537 199 ALA 199 GLN 202 -0.41307 200 LYS 200 GLN 202 -1.70913 201 LYS 200 GLU 203 -0.56209 202 MET 201 GLU 203 -1.20912 203 MET 201 LEU 204 -0.55146 204 GLN 202 LEU 204 -1.53955 205 GLN 202 ALA 205 -0.71810 206 GLU 203 ALA 205 -1.32697 207 GLU 203 GLN 206 -0.38023 208 LEU 204 GLN 206 -0.90413 209 LEU 204 VAL 207 -0.36331 210 ALA 205 VAL 207 -0.66362 211 SER 208 LYS 210 -0.93194 212 SER 208 LEU 211 -0.39026 213 GLN 209 LEU 211 -0.87225 214 GLN 209 MET 212 -0.35736 215 LYS 210 MET 212 -1.16681 216 LYS 210 GLU 213 -0.47044 217 LEU 211 GLU 213 -1.28945 218 LEU 211 ILE 214 -0.68266 219 MET 212 ILE 214 -1.27733 220 MET 212 ALA 215 -0.61316 221 GLU 213 ALA 215 -1.05913 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.56833 2 VAL 7 THR 29 -0.59223 3 PRO 9 LYS 27 -0.38874 4 LEU 10 ALA 26 -0.44434 5 LEU 10 GLY 56 -0.30464 6 SER 11 ILE 25 -0.75522 7 SER 11 GLN 55 -0.90964 8 LEU 12 THR 23 -0.48650 9 LEU 12 LEU 54 -0.68852 10 GLY 13 THR 22 -0.39400 11 GLY 13 VAL 53 -0.57345 12 ILE 14 MET 21 -0.40574 13 GLU 15 VAL 20 -0.82415 14 THR 16 GLY 18 -1.28891 15 THR 16 LEU 221 -0.31845 16 GLY 19 ARG 60 -0.68055 17 VAL 20 LYS 59 -0.43926 18 ALA 26 ASN 28 -0.52887 19 PRO 32 ILE 91 -0.38006 20 THR 33 ASP 90 -0.47395 21 LYS 34 PHE 89 -0.46735 22 HIS 35 THR 88 -0.46372 23 SER 36 VAL 87 -0.41580 24 PHE 39 ARG 219 -0.82251 25 THR 41 ARG 80 -0.30305 26 THR 41 LEU 220 -0.31874 27 GLU 43 ASN 45 -0.74301 28 GLU 43 PRO 79 -0.52146 29 SER 47 GLY 74 -0.36935 30 ALA 48 LEU 72 -0.42865 31 VAL 49 THR 223 -0.79157 32 SER 50 PHE 70 -0.73126 33 ILE 51 GLN 69 -0.91555 34 HIS 52 GLY 68 -0.61007 35 VAL 53 SER 66 -0.85620 36 LEU 54 LYS 65 -0.55795 37 GLN 55 ASN 64 -0.30907 38 ARG 60 ALA 62 -0.94432 39 ALA 61 ASP 63 -0.83818 40 ILE 85 ALA 101 -0.49418 41 PHE 89 HIS 98 -0.43042 42 ASP 90 LEU 97 -0.67623 43 ILE 91 GLY 95 -0.46598 44 ASP 92 ASP 94 -0.88283 45 ILE 96 ILE 114 -0.34309 46 LEU 97 THR 113 -0.53878 47 HIS 98 ILE 112 -0.57522 48 VAL 99 LYS 111 -0.45486 49 SER 100 GLN 110 -0.50483 50 ALA 101 LYS 108 -0.32232 51 LYS 102 GLY 107 -0.51340 52 ASP 103 ASN 105 -0.69131 53 LYS 115 SER 117 -0.87241 54 LEU 120 GLU 124 -0.42308 55 ASN 121 ASP 123 -1.03221 56 ASN 121 GLU 124 -0.54608 57 GLU 122 GLU 124 -1.28762 58 GLU 122 ILE 125 -0.51444 59 ASP 123 ILE 125 -1.13554 60 ASP 123 GLN 126 -0.50552 61 GLU 124 GLN 126 -1.56600 62 GLU 124 LYS 127 -0.66777 63 ILE 125 LYS 127 -1.46282 64 ILE 125 MET 128 -0.41065 65 GLN 126 MET 128 -1.15525 66 GLN 126 VAL 129 -0.61293 67 LYS 127 VAL 129 -1.52715 68 LYS 127 ARG 130 -0.48758 69 MET 128 ARG 130 -0.75087 70 MET 128 ASP 131 -0.40806 71 VAL 129 ASP 131 -1.05046 72 ARG 130 ALA 132 -0.60696 73 ARG 130 GLU 133 -0.31698 74 ASP 131 GLU 133 -1.44586 75 ASP 131 ALA 134 -0.43060 76 ALA 132 ALA 134 -0.86773 77 ALA 132 ASN 135 -0.49624 78 GLU 133 ASN 135 -1.17476 79 ASN 135 GLU 137 -1.40521 80 ASN 135 ALA 138 -0.55374 81 ALA 136 ALA 138 -1.10039 82 ALA 136 ASP 139 -0.53814 83 GLU 137 ASP 139 -1.59789 84 GLU 137 ARG 140 -0.59908 85 ALA 138 ARG 140 -1.31647 86 ALA 138 LYS 141 -0.60641 87 ASP 139 LYS 141 -1.20341 88 ASP 139 PHE 142 -0.43355 89 ARG 140 PHE 142 -0.78909 90 ARG 140 GLU 143 -0.49246 91 LYS 141 GLU 143 -1.51823 92 LYS 141 GLU 144 -0.41430 93 PHE 142 GLU 144 -0.85019 94 PHE 142 LEU 145 -0.37767 95 GLU 143 LEU 145 -1.33365 96 GLU 143 VAL 146 -0.39083 97 GLU 144 VAL 146 -0.75441 98 GLU 144 GLN 147 -0.34888 99 LEU 145 GLN 147 -1.05031 100 LEU 145 THR 148 -0.38886 101 VAL 146 THR 148 -0.73059 102 VAL 146 ARG 149 -0.46634 103 GLN 147 ARG 149 -1.24234 104 GLN 147 ASN 150 -0.45479 105 THR 148 ASN 150 -0.89420 106 THR 148 GLN 151 -0.34223 107 ARG 149 GLN 151 -1.44191 108 ARG 149 GLY 152 -0.47588 109 ASN 150 GLY 152 -1.04869 110 ASN 150 ASP 153 -0.35923 111 GLN 151 ASP 153 -1.16064 112 GLN 151 HIS 154 -0.56436 113 GLY 152 HIS 154 -1.76171 114 GLY 152 LEU 155 -0.76053 115 ASP 153 LEU 155 -1.31095 116 ASP 153 LEU 156 -0.56723 117 HIS 154 LEU 156 -1.06809 118 HIS 154 HIS 157 -0.54987 119 LEU 155 HIS 157 -1.01116 120 LEU 155 SER 158 -0.50566 121 LEU 156 SER 158 -0.92793 122 LEU 156 THR 159 -0.49934 123 HIS 157 THR 159 -0.99482 124 SER 158 ARG 160 -0.57625 125 SER 158 LYS 161 -0.38803 126 THR 159 LYS 161 -1.27653 127 THR 159 GLN 162 -0.32813 128 ARG 160 GLN 162 -0.55274 129 LYS 161 VAL 163 -1.25448 130 LYS 161 GLU 164 -0.41283 131 GLN 162 GLU 164 -0.92991 132 GLN 162 GLU 165 -0.37431 133 VAL 163 GLU 165 -1.26338 134 VAL 163 ALA 166 -0.45644 135 GLU 164 ALA 166 -1.16224 136 ALA 166 ASP 168 -1.01195 137 ALA 166 LYS 169 -0.48948 138 GLY 167 LYS 169 -0.69536 139 PRO 171 ASP 173 -1.20974 140 PRO 171 ASP 174 -0.62729 141 ALA 172 ASP 174 -1.34944 142 ALA 172 LYS 175 -0.45205 143 ASP 173 LYS 175 -0.85128 144 ASP 174 THR 176 -0.78607 145 ASP 174 ALA 177 -0.31583 146 LYS 175 ALA 177 -0.87740 147 LYS 175 ILE 178 -0.42089 148 THR 176 ILE 178 -1.01732 149 THR 176 GLU 179 -0.39555 150 ALA 177 GLU 179 -0.96448 151 ALA 177 SER 180 -0.51048 152 ILE 178 SER 180 -1.30694 153 ILE 178 ALA 181 -0.60388 154 GLU 179 ALA 181 -1.07762 155 GLU 179 LEU 182 -0.43339 156 SER 180 LEU 182 -1.02999 157 SER 180 THR 183 -0.43503 158 ALA 181 THR 183 -1.12445 159 ALA 181 ALA 184 -0.49794 160 LEU 182 ALA 184 -1.17547 161 LEU 182 LEU 185 -0.50461 162 THR 183 LEU 185 -1.15522 163 THR 183 GLU 186 -0.44243 164 ALA 184 GLU 186 -1.13009 165 ALA 184 THR 187 -0.57709 166 LEU 185 THR 187 -1.38069 167 LEU 185 ALA 188 -0.58310 168 GLU 186 ALA 188 -1.12926 169 GLU 186 LEU 189 -0.36328 170 THR 187 LEU 189 -1.06192 171 ALA 188 LYS 190 -0.70392 172 ASP 193 ALA 195 -1.04091 173 ASP 193 ALA 196 -0.41618 174 LYS 194 ALA 196 -1.16040 175 LYS 194 ILE 197 -0.57282 176 ALA 195 ILE 197 -1.33635 177 ALA 195 GLU 198 -0.78994 178 ALA 196 GLU 198 -1.37527 179 ALA 196 ALA 199 -0.44334 180 ILE 197 ALA 199 -0.83516 181 ILE 197 LYS 200 -0.43063 182 GLU 198 LYS 200 -1.13487 183 GLU 198 MET 201 -0.38428 184 ALA 199 MET 201 -0.84537 185 ALA 199 GLN 202 -0.41307 186 LYS 200 GLN 202 -1.70913 187 LYS 200 GLU 203 -0.56209 188 MET 201 GLU 203 -1.20912 189 MET 201 LEU 204 -0.55146 190 GLN 202 LEU 204 -1.53955 191 GLN 202 ALA 205 -0.71810 192 GLU 203 ALA 205 -1.32697 193 GLU 203 GLN 206 -0.38023 194 LEU 204 GLN 206 -0.90413 195 LEU 204 VAL 207 -0.36331 196 ALA 205 VAL 207 -0.66362 197 SER 208 LYS 210 -0.93194 198 SER 208 LEU 211 -0.39026 199 GLN 209 LEU 211 -0.87225 200 GLN 209 MET 212 -0.35736 201 LYS 210 MET 212 -1.16681 202 LYS 210 GLU 213 -0.47044 203 LEU 211 GLU 213 -1.28945 204 LEU 211 ILE 214 -0.68266 205 MET 212 ILE 214 -1.27733 206 MET 212 ALA 215 -0.61316 207 GLU 213 ALA 215 -1.05913 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.360390587022766 1 roznica 0.359973747691259 1 roznica 0.359570750677732 1 roznica 0.359181626985800 1 roznica 0.358806378410313 1 roznica 0.358444977864130 1 roznica 0.358097369992869 1 roznica 0.357763472056224 1 roznica 0.357443175079809 1 roznica 0.357136345269652 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 ILE 51 40 ILE 14 HIS 52 41 GLU 15 MET 17 42 GLU 15 GLY 18 43 GLU 15 GLY 19 44 GLU 15 VAL 20 45 GLU 15 MET 21 46 GLU 15 LEU 221 47 THR 16 GLY 18 48 THR 16 GLY 19 49 THR 16 LEU 220 50 THR 16 LEU 221 51 MET 17 GLY 19 52 GLY 19 LYS 59 53 GLY 19 ARG 60 54 GLY 19 ALA 61 55 VAL 20 LYS 59 56 VAL 20 ARG 60 57 THR 23 ILE 25 58 ALA 26 ASN 28 59 LYS 27 THR 29 60 THR 30 PRO 32 61 ILE 31 ILE 91 62 ILE 31 ASP 92 63 PRO 32 ASP 90 64 PRO 32 ILE 91 65 THR 33 PHE 89 66 THR 33 ASP 90 67 LYS 34 THR 88 68 LYS 34 PHE 89 69 HIS 35 VAL 87 70 HIS 35 THR 88 71 SER 36 GLU 86 72 SER 36 VAL 87 73 GLN 37 GLU 86 74 VAL 38 GLN 84 75 VAL 38 ASN 218 76 PHE 39 PRO 83 77 PHE 39 GLN 84 78 PHE 39 ASN 218 79 PHE 39 ARG 219 80 PHE 39 LEU 220 81 SER 40 ALA 42 82 SER 40 ARG 80 83 SER 40 GLY 81 84 SER 40 MET 82 85 SER 40 PRO 83 86 SER 40 ARG 219 87 SER 40 LEU 220 88 THR 41 GLU 43 89 THR 41 ARG 80 90 THR 41 LEU 220 91 THR 41 LEU 221 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 ASN 45 PRO 77 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 ILE 51 PHE 70 118 HIS 52 SER 66 119 HIS 52 LEU 67 120 HIS 52 GLY 68 121 HIS 52 GLN 69 122 VAL 53 LYS 65 123 VAL 53 SER 66 124 VAL 53 LEU 67 125 LEU 54 ASN 64 126 LEU 54 LYS 65 127 LEU 54 SER 66 128 GLN 55 ASN 64 129 GLY 56 ARG 58 130 GLU 57 LYS 59 131 ARG 58 ARG 60 132 LYS 59 ALA 61 133 ARG 60 ALA 62 134 ARG 60 ASP 63 135 ALA 61 ASP 63 136 ALA 62 ASN 64 137 LYS 65 LEU 67 138 SER 66 GLY 68 139 ILE 75 PRO 77 140 ALA 78 ARG 80 141 PRO 79 GLY 81 142 ARG 80 MET 82 143 GLY 81 PRO 83 144 ILE 85 ALA 101 145 ILE 85 LYS 102 146 GLU 86 SER 100 147 GLU 86 ALA 101 148 VAL 87 VAL 99 149 VAL 87 SER 100 150 THR 88 HIS 98 151 THR 88 VAL 99 152 PHE 89 LEU 97 153 PHE 89 HIS 98 154 ASP 90 ILE 96 155 ASP 90 LEU 97 156 ILE 91 ALA 93 157 ILE 91 ASP 94 158 ILE 91 GLY 95 159 ILE 91 ILE 96 160 ILE 91 LEU 97 161 ASP 92 ASP 94 162 ASP 92 GLY 95 163 ALA 93 GLY 95 164 ASP 94 ILE 96 165 GLY 95 LYS 115 166 ILE 96 THR 113 167 ILE 96 ILE 114 168 ILE 96 LYS 115 169 LEU 97 ILE 112 170 LEU 97 THR 113 171 HIS 98 LYS 111 172 HIS 98 ILE 112 173 HIS 98 THR 113 174 VAL 99 GLN 110 175 VAL 99 LYS 111 176 SER 100 GLU 109 177 SER 100 GLN 110 178 ALA 101 LYS 108 179 ALA 101 GLU 109 180 LYS 102 LYS 104 181 LYS 102 SER 106 182 LYS 102 GLY 107 183 LYS 102 LYS 108 184 ASP 103 ASN 105 185 ASP 103 SER 106 186 LYS 104 SER 106 187 ASN 105 GLY 107 188 ILE 114 ALA 116 189 LYS 115 SER 117 190 ALA 116 SER 118 191 LEU 120 GLU 122 192 LEU 120 ASP 123 193 LEU 120 GLU 124 194 ASN 121 ASP 123 195 ASN 121 GLU 124 196 ASN 121 ILE 125 197 GLU 122 GLU 124 198 GLU 122 ILE 125 199 ASP 123 ILE 125 200 ASP 123 GLN 126 201 GLU 124 GLN 126 202 GLU 124 LYS 127 203 ILE 125 LYS 127 204 ILE 125 MET 128 205 GLN 126 MET 128 206 GLN 126 VAL 129 207 GLN 126 ARG 130 208 LYS 127 VAL 129 209 LYS 127 ARG 130 210 LYS 127 ASP 131 211 MET 128 ARG 130 212 MET 128 ASP 131 213 VAL 129 ASP 131 214 VAL 129 ALA 132 215 ARG 130 ALA 132 216 ARG 130 GLU 133 217 ASP 131 GLU 133 218 ASP 131 ALA 134 219 ASP 131 ASN 135 220 ALA 132 ALA 134 221 ALA 132 ASN 135 222 GLU 133 ASN 135 223 ALA 134 ALA 136 224 ASN 135 GLU 137 225 ASN 135 ALA 138 226 ASN 135 ASP 139 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 GLU 137 ASP 139 230 GLU 137 ARG 140 231 GLU 137 LYS 141 232 ALA 138 ARG 140 233 ALA 138 LYS 141 234 ALA 138 PHE 142 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ASP 139 GLU 143 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 LYS 141 GLU 143 241 LYS 141 GLU 144 242 PHE 142 GLU 144 243 PHE 142 LEU 145 244 GLU 143 LEU 145 245 GLU 143 VAL 146 246 GLU 144 VAL 146 247 GLU 144 GLN 147 248 LEU 145 GLN 147 249 LEU 145 THR 148 250 LEU 145 ARG 149 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 ALA 181 LEU 185 329 LEU 182 ALA 184 330 LEU 182 LEU 185 331 THR 183 LEU 185 332 THR 183 GLU 186 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -210.502624907062 VDW energy between peptide-group centers: -394.677333628432 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.56212 2 VAL 7 ASN 28 -0.57924 3 VAL 7 THR 29 -0.58911 4 PRO 9 LYS 27 -0.39148 5 LEU 10 ALA 26 -0.44107 6 LEU 10 GLN 55 -0.49945 7 LEU 10 GLY 56 -0.30650 8 SER 11 ILE 25 -0.75696 9 SER 11 GLN 55 -0.90967 10 LEU 12 THR 23 -0.48772 11 LEU 12 LEU 24 -0.39977 12 LEU 12 LEU 54 -0.68908 13 GLY 13 MET 21 -0.31068 14 GLY 13 THR 22 -0.39627 15 GLY 13 VAL 53 -0.57937 16 ILE 14 MET 21 -0.40793 17 GLU 15 GLY 19 -0.46801 18 GLU 15 VAL 20 -0.83181 19 THR 16 GLY 18 -1.27248 20 THR 16 LEU 221 -0.31975 21 GLY 19 ARG 60 -0.67229 22 VAL 20 LYS 59 -0.43480 23 VAL 20 ARG 60 -0.59201 24 ALA 26 ASN 28 -0.52012 25 PRO 32 ILE 91 -0.38402 26 THR 33 ASP 90 -0.47592 27 LYS 34 THR 88 -0.32939 28 LYS 34 PHE 89 -0.47195 29 HIS 35 THR 88 -0.46569 30 SER 36 VAL 87 -0.41091 31 PHE 39 ARG 219 -0.81070 32 SER 40 LEU 220 -0.30950 33 THR 41 LEU 220 -0.31993 34 GLU 43 ASN 45 -0.76643 35 GLU 43 PRO 79 -0.48761 36 SER 47 ASP 73 -0.34453 37 SER 47 GLY 74 -0.36770 38 ALA 48 LEU 72 -0.43138 39 VAL 49 THR 223 -0.78760 40 SER 50 PHE 70 -0.74312 41 ILE 51 GLN 69 -0.93163 42 HIS 52 GLY 68 -0.60636 43 VAL 53 SER 66 -0.84821 44 LEU 54 ASN 64 -0.32553 45 LEU 54 LYS 65 -0.55203 46 GLN 55 ASN 64 -0.30993 47 ARG 60 ALA 62 -0.94211 48 ALA 61 ASP 63 -0.84287 49 ILE 85 ALA 101 -0.49478 50 ILE 85 LYS 102 -0.30844 51 GLU 86 ALA 101 -0.31717 52 PHE 89 HIS 98 -0.42758 53 ASP 90 LEU 97 -0.67256 54 ILE 91 GLY 95 -0.46597 55 ILE 91 ILE 96 -0.43176 56 ASP 92 ASP 94 -0.87803 57 GLY 95 LYS 115 -0.30149 58 ILE 96 ILE 114 -0.34132 59 LEU 97 THR 113 -0.54388 60 HIS 98 ILE 112 -0.57684 61 VAL 99 LYS 111 -0.45326 62 SER 100 GLU 109 -0.37698 63 SER 100 GLN 110 -0.50026 64 ALA 101 LYS 108 -0.32116 65 LYS 102 GLY 107 -0.51076 66 ASP 103 ASN 105 -0.69310 67 LYS 115 SER 117 -0.87751 68 LEU 120 GLU 124 -0.41734 69 ASN 121 ASP 123 -1.01492 70 ASN 121 GLU 124 -0.52697 71 GLU 122 GLU 124 -1.22977 72 GLU 122 ILE 125 -0.51399 73 ASP 123 ILE 125 -1.17672 74 ASP 123 GLN 126 -0.52348 75 GLU 124 GLN 126 -1.61065 76 GLU 124 LYS 127 -0.67446 77 ILE 125 LYS 127 -1.40625 78 ILE 125 MET 128 -0.40440 79 GLN 126 MET 128 -1.11762 80 GLN 126 VAL 129 -0.59746 81 LYS 127 VAL 129 -1.50810 82 LYS 127 ARG 130 -0.48710 83 MET 128 ARG 130 -0.75345 84 MET 128 ASP 131 -0.41001 85 VAL 129 ASP 131 -1.04095 86 ARG 130 ALA 132 -0.63020 87 ARG 130 GLU 133 -0.32709 88 ASP 131 GLU 133 -1.44783 89 ASP 131 ALA 134 -0.43098 90 ALA 132 ALA 134 -0.86352 91 ALA 132 ASN 135 -0.48055 92 GLU 133 ASN 135 -1.12484 93 ASN 135 GLU 137 -1.41826 94 ASN 135 ALA 138 -0.55831 95 ALA 136 ALA 138 -1.09416 96 ALA 136 ASP 139 -0.52896 97 GLU 137 ASP 139 -1.53907 98 GLU 137 ARG 140 -0.58579 99 ALA 138 ARG 140 -1.32505 100 ALA 138 LYS 141 -0.60509 101 ASP 139 LYS 141 -1.20981 102 ASP 139 PHE 142 -0.45190 103 ARG 140 PHE 142 -0.82163 104 ARG 140 GLU 143 -0.50049 105 LYS 141 GLU 143 -1.51291 106 LYS 141 GLU 144 -0.41284 107 PHE 142 GLU 144 -0.84601 108 PHE 142 LEU 145 -0.37133 109 GLU 143 LEU 145 -1.28506 110 GLU 143 VAL 146 -0.38510 111 GLU 144 VAL 146 -0.76976 112 GLU 144 GLN 147 -0.34640 113 LEU 145 GLN 147 -1.02992 114 LEU 145 THR 148 -0.39543 115 VAL 146 THR 148 -0.75256 116 VAL 146 ARG 149 -0.47662 117 GLN 147 ARG 149 -1.25175 118 GLN 147 ASN 150 -0.45587 119 THR 148 ASN 150 -0.89383 120 THR 148 GLN 151 -0.34255 121 ARG 149 GLN 151 -1.39276 122 ARG 149 GLY 152 -0.46253 123 ASN 150 GLY 152 -1.03988 124 ASN 150 ASP 153 -0.36037 125 GLN 151 ASP 153 -1.17324 126 GLN 151 HIS 154 -0.56752 127 GLY 152 HIS 154 -1.75916 128 GLY 152 LEU 155 -0.76120 129 ASP 153 LEU 155 -1.31349 130 ASP 153 LEU 156 -0.57064 131 HIS 154 LEU 156 -1.07776 132 HIS 154 HIS 157 -0.55761 133 LEU 155 HIS 157 -1.02308 134 LEU 155 SER 158 -0.50715 135 LEU 156 SER 158 -0.92030 136 LEU 156 THR 159 -0.49147 137 HIS 157 THR 159 -0.98554 138 SER 158 ARG 160 -0.59239 139 SER 158 LYS 161 -0.39450 140 THR 159 LYS 161 -1.27292 141 THR 159 GLN 162 -0.32918 142 ARG 160 GLN 162 -0.55432 143 LYS 161 VAL 163 -1.23877 144 LYS 161 GLU 164 -0.41889 145 GLN 162 GLU 164 -0.96402 146 GLN 162 GLU 165 -0.38903 147 VAL 163 GLU 165 -1.28773 148 VAL 163 ALA 166 -0.45685 149 GLU 164 ALA 166 -1.11915 150 ALA 166 ASP 168 -1.00179 151 ALA 166 LYS 169 -0.48995 152 GLY 167 LYS 169 -0.69387 153 PRO 171 ASP 173 -1.20522 154 PRO 171 ASP 174 -0.62673 155 ALA 172 ASP 174 -1.35191 156 ALA 172 LYS 175 -0.45646 157 ASP 173 LYS 175 -0.85919 158 ASP 174 THR 176 -0.78322 159 ASP 174 ALA 177 -0.31980 160 LYS 175 ALA 177 -0.88899 161 LYS 175 ILE 178 -0.42213 162 THR 176 ILE 178 -1.01757 163 THR 176 GLU 179 -0.39211 164 ALA 177 GLU 179 -0.95273 165 ALA 177 SER 180 -0.50324 166 ILE 178 SER 180 -1.29819 167 ILE 178 ALA 181 -0.60210 168 GLU 179 ALA 181 -1.07991 169 GLU 179 LEU 182 -0.43697 170 SER 180 LEU 182 -1.03053 171 SER 180 THR 183 -0.43925 172 ALA 181 THR 183 -1.12861 173 ALA 181 ALA 184 -0.50080 174 LEU 182 ALA 184 -1.17720 175 LEU 182 LEU 185 -0.50473 176 THR 183 LEU 185 -1.15329 177 THR 183 GLU 186 -0.44305 178 ALA 184 GLU 186 -1.13217 179 ALA 184 THR 187 -0.57995 180 LEU 185 THR 187 -1.39297 181 LEU 185 ALA 188 -0.58850 182 GLU 186 ALA 188 -1.13400 183 GLU 186 LEU 189 -0.36403 184 THR 187 LEU 189 -1.06034 185 ALA 188 LYS 190 -0.70032 186 ASP 193 ALA 195 -1.04652 187 ASP 193 ALA 196 -0.41738 188 LYS 194 ALA 196 -1.17000 189 LYS 194 ILE 197 -0.57253 190 ALA 195 ILE 197 -1.32993 191 ALA 195 GLU 198 -0.78755 192 ALA 196 GLU 198 -1.37217 193 ALA 196 ALA 199 -0.44984 194 ILE 197 ALA 199 -0.85136 195 ILE 197 LYS 200 -0.43981 196 GLU 198 LYS 200 -1.14332 197 GLU 198 MET 201 -0.38691 198 ALA 199 MET 201 -0.85179 199 ALA 199 GLN 202 -0.40859 200 LYS 200 GLN 202 -1.67742 201 LYS 200 GLU 203 -0.55596 202 MET 201 GLU 203 -1.21472 203 MET 201 LEU 204 -0.55420 204 GLN 202 LEU 204 -1.56914 205 GLN 202 ALA 205 -0.72536 206 GLU 203 ALA 205 -1.32301 207 GLU 203 GLN 206 -0.37968 208 LEU 204 GLN 206 -0.90647 209 LEU 204 VAL 207 -0.35989 210 ALA 205 VAL 207 -0.65858 211 SER 208 LYS 210 -0.93666 212 SER 208 LEU 211 -0.39626 213 GLN 209 LEU 211 -0.88094 214 GLN 209 MET 212 -0.35913 215 LYS 210 MET 212 -1.15436 216 LYS 210 GLU 213 -0.47028 217 LEU 211 GLU 213 -1.29655 218 LEU 211 ILE 214 -0.68443 219 MET 212 ILE 214 -1.27570 220 MET 212 ALA 215 -0.61660 221 GLU 213 ALA 215 -1.07036 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.56212 2 VAL 7 THR 29 -0.58911 3 PRO 9 LYS 27 -0.39148 4 LEU 10 ALA 26 -0.44107 5 LEU 10 GLY 56 -0.30650 6 SER 11 ILE 25 -0.75696 7 SER 11 GLN 55 -0.90967 8 LEU 12 THR 23 -0.48772 9 LEU 12 LEU 54 -0.68908 10 GLY 13 THR 22 -0.39627 11 GLY 13 VAL 53 -0.57937 12 ILE 14 MET 21 -0.40793 13 GLU 15 VAL 20 -0.83181 14 THR 16 GLY 18 -1.27248 15 THR 16 LEU 221 -0.31975 16 GLY 19 ARG 60 -0.67229 17 VAL 20 LYS 59 -0.43480 18 ALA 26 ASN 28 -0.52012 19 PRO 32 ILE 91 -0.38402 20 THR 33 ASP 90 -0.47592 21 LYS 34 PHE 89 -0.47195 22 HIS 35 THR 88 -0.46569 23 SER 36 VAL 87 -0.41091 24 PHE 39 ARG 219 -0.81070 25 THR 41 LEU 220 -0.31993 26 GLU 43 ASN 45 -0.76643 27 GLU 43 PRO 79 -0.48761 28 SER 47 GLY 74 -0.36770 29 ALA 48 LEU 72 -0.43138 30 VAL 49 THR 223 -0.78760 31 SER 50 PHE 70 -0.74312 32 ILE 51 GLN 69 -0.93163 33 HIS 52 GLY 68 -0.60636 34 VAL 53 SER 66 -0.84821 35 LEU 54 LYS 65 -0.55203 36 GLN 55 ASN 64 -0.30993 37 ARG 60 ALA 62 -0.94211 38 ALA 61 ASP 63 -0.84287 39 ILE 85 ALA 101 -0.49478 40 PHE 89 HIS 98 -0.42758 41 ASP 90 LEU 97 -0.67256 42 ILE 91 GLY 95 -0.46597 43 ASP 92 ASP 94 -0.87803 44 GLY 95 LYS 115 -0.30149 45 ILE 96 ILE 114 -0.34132 46 LEU 97 THR 113 -0.54388 47 HIS 98 ILE 112 -0.57684 48 VAL 99 LYS 111 -0.45326 49 SER 100 GLN 110 -0.50026 50 ALA 101 LYS 108 -0.32116 51 LYS 102 GLY 107 -0.51076 52 ASP 103 ASN 105 -0.69310 53 LYS 115 SER 117 -0.87751 54 LEU 120 GLU 124 -0.41734 55 ASN 121 ASP 123 -1.01492 56 ASN 121 GLU 124 -0.52697 57 GLU 122 GLU 124 -1.22977 58 GLU 122 ILE 125 -0.51399 59 ASP 123 ILE 125 -1.17672 60 ASP 123 GLN 126 -0.52348 61 GLU 124 GLN 126 -1.61065 62 GLU 124 LYS 127 -0.67446 63 ILE 125 LYS 127 -1.40625 64 ILE 125 MET 128 -0.40440 65 GLN 126 MET 128 -1.11762 66 GLN 126 VAL 129 -0.59746 67 LYS 127 VAL 129 -1.50810 68 LYS 127 ARG 130 -0.48710 69 MET 128 ARG 130 -0.75345 70 MET 128 ASP 131 -0.41001 71 VAL 129 ASP 131 -1.04095 72 ARG 130 ALA 132 -0.63020 73 ARG 130 GLU 133 -0.32709 74 ASP 131 GLU 133 -1.44783 75 ASP 131 ALA 134 -0.43098 76 ALA 132 ALA 134 -0.86352 77 ALA 132 ASN 135 -0.48055 78 GLU 133 ASN 135 -1.12484 79 ASN 135 GLU 137 -1.41826 80 ASN 135 ALA 138 -0.55831 81 ALA 136 ALA 138 -1.09416 82 ALA 136 ASP 139 -0.52896 83 GLU 137 ASP 139 -1.53907 84 GLU 137 ARG 140 -0.58579 85 ALA 138 ARG 140 -1.32505 86 ALA 138 LYS 141 -0.60509 87 ASP 139 LYS 141 -1.20981 88 ASP 139 PHE 142 -0.45190 89 ARG 140 PHE 142 -0.82163 90 ARG 140 GLU 143 -0.50049 91 LYS 141 GLU 143 -1.51291 92 LYS 141 GLU 144 -0.41284 93 PHE 142 GLU 144 -0.84601 94 PHE 142 LEU 145 -0.37133 95 GLU 143 LEU 145 -1.28506 96 GLU 143 VAL 146 -0.38510 97 GLU 144 VAL 146 -0.76976 98 GLU 144 GLN 147 -0.34640 99 LEU 145 GLN 147 -1.02992 100 LEU 145 THR 148 -0.39543 101 VAL 146 THR 148 -0.75256 102 VAL 146 ARG 149 -0.47662 103 GLN 147 ARG 149 -1.25175 104 GLN 147 ASN 150 -0.45587 105 THR 148 ASN 150 -0.89383 106 THR 148 GLN 151 -0.34255 107 ARG 149 GLN 151 -1.39276 108 ARG 149 GLY 152 -0.46253 109 ASN 150 GLY 152 -1.03988 110 ASN 150 ASP 153 -0.36037 111 GLN 151 ASP 153 -1.17324 112 GLN 151 HIS 154 -0.56752 113 GLY 152 HIS 154 -1.75916 114 GLY 152 LEU 155 -0.76120 115 ASP 153 LEU 155 -1.31349 116 ASP 153 LEU 156 -0.57064 117 HIS 154 LEU 156 -1.07776 118 HIS 154 HIS 157 -0.55761 119 LEU 155 HIS 157 -1.02308 120 LEU 155 SER 158 -0.50715 121 LEU 156 SER 158 -0.92030 122 LEU 156 THR 159 -0.49147 123 HIS 157 THR 159 -0.98554 124 SER 158 ARG 160 -0.59239 125 SER 158 LYS 161 -0.39450 126 THR 159 LYS 161 -1.27292 127 THR 159 GLN 162 -0.32918 128 ARG 160 GLN 162 -0.55432 129 LYS 161 VAL 163 -1.23877 130 LYS 161 GLU 164 -0.41889 131 GLN 162 GLU 164 -0.96402 132 GLN 162 GLU 165 -0.38903 133 VAL 163 GLU 165 -1.28773 134 VAL 163 ALA 166 -0.45685 135 GLU 164 ALA 166 -1.11915 136 ALA 166 ASP 168 -1.00179 137 ALA 166 LYS 169 -0.48995 138 GLY 167 LYS 169 -0.69387 139 PRO 171 ASP 173 -1.20522 140 PRO 171 ASP 174 -0.62673 141 ALA 172 ASP 174 -1.35191 142 ALA 172 LYS 175 -0.45646 143 ASP 173 LYS 175 -0.85919 144 ASP 174 THR 176 -0.78322 145 ASP 174 ALA 177 -0.31980 146 LYS 175 ALA 177 -0.88899 147 LYS 175 ILE 178 -0.42213 148 THR 176 ILE 178 -1.01757 149 THR 176 GLU 179 -0.39211 150 ALA 177 GLU 179 -0.95273 151 ALA 177 SER 180 -0.50324 152 ILE 178 SER 180 -1.29819 153 ILE 178 ALA 181 -0.60210 154 GLU 179 ALA 181 -1.07991 155 GLU 179 LEU 182 -0.43697 156 SER 180 LEU 182 -1.03053 157 SER 180 THR 183 -0.43925 158 ALA 181 THR 183 -1.12861 159 ALA 181 ALA 184 -0.50080 160 LEU 182 ALA 184 -1.17720 161 LEU 182 LEU 185 -0.50473 162 THR 183 LEU 185 -1.15329 163 THR 183 GLU 186 -0.44305 164 ALA 184 GLU 186 -1.13217 165 ALA 184 THR 187 -0.57995 166 LEU 185 THR 187 -1.39297 167 LEU 185 ALA 188 -0.58850 168 GLU 186 ALA 188 -1.13400 169 GLU 186 LEU 189 -0.36403 170 THR 187 LEU 189 -1.06034 171 ALA 188 LYS 190 -0.70032 172 ASP 193 ALA 195 -1.04652 173 ASP 193 ALA 196 -0.41738 174 LYS 194 ALA 196 -1.17000 175 LYS 194 ILE 197 -0.57253 176 ALA 195 ILE 197 -1.32993 177 ALA 195 GLU 198 -0.78755 178 ALA 196 GLU 198 -1.37217 179 ALA 196 ALA 199 -0.44984 180 ILE 197 ALA 199 -0.85136 181 ILE 197 LYS 200 -0.43981 182 GLU 198 LYS 200 -1.14332 183 GLU 198 MET 201 -0.38691 184 ALA 199 MET 201 -0.85179 185 ALA 199 GLN 202 -0.40859 186 LYS 200 GLN 202 -1.67742 187 LYS 200 GLU 203 -0.55596 188 MET 201 GLU 203 -1.21472 189 MET 201 LEU 204 -0.55420 190 GLN 202 LEU 204 -1.56914 191 GLN 202 ALA 205 -0.72536 192 GLU 203 ALA 205 -1.32301 193 GLU 203 GLN 206 -0.37968 194 LEU 204 GLN 206 -0.90647 195 LEU 204 VAL 207 -0.35989 196 ALA 205 VAL 207 -0.65858 197 SER 208 LYS 210 -0.93666 198 SER 208 LEU 211 -0.39626 199 GLN 209 LEU 211 -0.88094 200 GLN 209 MET 212 -0.35913 201 LYS 210 MET 212 -1.15436 202 LYS 210 GLU 213 -0.47028 203 LEU 211 GLU 213 -1.29655 204 LEU 211 ILE 214 -0.68443 205 MET 212 ILE 214 -1.27570 206 MET 212 ALA 215 -0.61660 207 GLU 213 ALA 215 -1.07036 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 95 101 116 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.356842723926571 1 roznica 0.356562234662452 1 roznica 0.356294679840031 1 roznica 0.356039845017364 1 roznica 0.355797501435910 1 roznica 0.355567408675339 1 roznica 0.355349317398931 1 roznica 0.355142972211333 1 roznica 0.354948114584408 1 roznica 0.354764485798584 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 GLU 43 ARG 80 94 ASP 44 GLN 46 95 ASP 44 PRO 77 96 ASP 44 ALA 78 97 ASP 44 PRO 79 98 ASN 45 SER 47 99 ASN 45 PRO 77 100 GLN 46 ALA 48 101 SER 47 ASP 73 102 SER 47 GLY 74 103 ALA 48 ASN 71 104 ALA 48 LEU 72 105 ALA 48 ASP 73 106 ALA 48 THR 223 107 VAL 49 PHE 70 108 VAL 49 ASN 71 109 VAL 49 LEU 222 110 VAL 49 THR 223 111 SER 50 GLN 69 112 SER 50 PHE 70 113 SER 50 ASN 71 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 ILE 51 PHE 70 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 ILE 114 ALA 116 188 LYS 115 SER 117 189 ALA 116 SER 118 190 LEU 120 GLU 122 191 LEU 120 ASP 123 192 LEU 120 GLU 124 193 ASN 121 ASP 123 194 ASN 121 GLU 124 195 ASN 121 ILE 125 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 ASP 123 ILE 125 199 ASP 123 GLN 126 200 ASP 123 LYS 127 201 GLU 124 GLN 126 202 GLU 124 LYS 127 203 ILE 125 LYS 127 204 ILE 125 MET 128 205 GLN 126 MET 128 206 GLN 126 VAL 129 207 GLN 126 ARG 130 208 LYS 127 VAL 129 209 LYS 127 ARG 130 210 LYS 127 ASP 131 211 MET 128 ARG 130 212 MET 128 ASP 131 213 VAL 129 ASP 131 214 VAL 129 ALA 132 215 ARG 130 ALA 132 216 ARG 130 GLU 133 217 ASP 131 GLU 133 218 ASP 131 ALA 134 219 ASP 131 ASN 135 220 ALA 132 ALA 134 221 ALA 132 ASN 135 222 GLU 133 ASN 135 223 ALA 134 ALA 136 224 ASN 135 GLU 137 225 ASN 135 ALA 138 226 ASN 135 ASP 139 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 GLU 137 ASP 139 230 GLU 137 ARG 140 231 GLU 137 LYS 141 232 ALA 138 ARG 140 233 ALA 138 LYS 141 234 ALA 138 PHE 142 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ASP 139 GLU 143 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 LYS 141 GLU 143 241 LYS 141 GLU 144 242 PHE 142 GLU 144 243 PHE 142 LEU 145 244 GLU 143 LEU 145 245 GLU 143 VAL 146 246 GLU 144 VAL 146 247 GLU 144 GLN 147 248 LEU 145 GLN 147 249 LEU 145 THR 148 250 LEU 145 ARG 149 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 ALA 181 LEU 185 329 LEU 182 ALA 184 330 LEU 182 LEU 185 331 THR 183 LEU 185 332 THR 183 GLU 186 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -210.468349855328 VDW energy between peptide-group centers: -395.090031022095 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.55651 2 VAL 7 ASN 28 -0.57832 3 VAL 7 THR 29 -0.58548 4 PRO 9 LYS 27 -0.39358 5 LEU 10 ALA 26 -0.43836 6 LEU 10 GLN 55 -0.49814 7 LEU 10 GLY 56 -0.30687 8 SER 11 ILE 25 -0.75835 9 SER 11 GLN 55 -0.90944 10 LEU 12 THR 23 -0.48919 11 LEU 12 LEU 24 -0.39931 12 LEU 12 LEU 54 -0.68921 13 GLY 13 MET 21 -0.31034 14 GLY 13 THR 22 -0.40022 15 GLY 13 VAL 53 -0.58435 16 ILE 14 MET 21 -0.41157 17 GLU 15 GLY 19 -0.46677 18 GLU 15 VAL 20 -0.83623 19 THR 16 GLY 18 -1.25484 20 THR 16 LEU 221 -0.32022 21 GLY 19 ARG 60 -0.66580 22 VAL 20 LYS 59 -0.43187 23 VAL 20 ARG 60 -0.58865 24 ALA 26 ASN 28 -0.51175 25 PRO 32 ILE 91 -0.38715 26 THR 33 ASP 90 -0.47879 27 LYS 34 THR 88 -0.33088 28 LYS 34 PHE 89 -0.47546 29 HIS 35 THR 88 -0.46686 30 SER 36 VAL 87 -0.40530 31 PHE 39 ARG 219 -0.80041 32 SER 40 LEU 220 -0.31520 33 THR 41 LEU 220 -0.32177 34 GLU 43 ASN 45 -0.78520 35 GLU 43 PRO 79 -0.46483 36 SER 47 ASP 73 -0.34976 37 SER 47 GLY 74 -0.36686 38 ALA 48 LEU 72 -0.43554 39 VAL 49 THR 223 -0.78529 40 SER 50 PHE 70 -0.75458 41 ILE 51 GLN 69 -0.94646 42 HIS 52 GLY 68 -0.60298 43 VAL 53 SER 66 -0.84041 44 LEU 54 ASN 64 -0.32561 45 LEU 54 LYS 65 -0.54586 46 GLN 55 ASN 64 -0.31132 47 ARG 60 ALA 62 -0.93812 48 ALA 61 ASP 63 -0.84768 49 ILE 85 ALA 101 -0.49346 50 ILE 85 LYS 102 -0.30578 51 GLU 86 ALA 101 -0.31575 52 PHE 89 HIS 98 -0.42542 53 ASP 90 LEU 97 -0.66831 54 ILE 91 GLY 95 -0.46685 55 ILE 91 ILE 96 -0.43206 56 ASP 92 ASP 94 -0.87393 57 GLY 95 LYS 115 -0.30244 58 ILE 96 ILE 114 -0.33966 59 LEU 97 THR 113 -0.54863 60 HIS 98 ILE 112 -0.57951 61 VAL 99 LYS 111 -0.45147 62 SER 100 GLU 109 -0.37360 63 SER 100 GLN 110 -0.49737 64 ALA 101 LYS 108 -0.31979 65 LYS 102 GLY 107 -0.50685 66 ASP 103 ASN 105 -0.69563 67 LYS 115 SER 117 -0.88315 68 LEU 120 GLU 124 -0.41375 69 ASN 121 ASP 123 -1.00134 70 ASN 121 GLU 124 -0.51566 71 GLU 122 GLU 124 -1.19616 72 GLU 122 ILE 125 -0.51676 73 ASP 123 ILE 125 -1.21543 74 ASP 123 GLN 126 -0.53840 75 GLU 124 GLN 126 -1.63967 76 GLU 124 LYS 127 -0.68204 77 ILE 125 LYS 127 -1.36706 78 ILE 125 MET 128 -0.39947 79 GLN 126 MET 128 -1.09132 80 GLN 126 VAL 129 -0.58524 81 LYS 127 VAL 129 -1.47690 82 LYS 127 ARG 130 -0.48433 83 MET 128 ARG 130 -0.75400 84 MET 128 ASP 131 -0.41089 85 VAL 129 ASP 131 -1.03364 86 VAL 129 ALA 132 -0.30307 87 ARG 130 ALA 132 -0.64898 88 ARG 130 GLU 133 -0.33417 89 ASP 131 GLU 133 -1.44371 90 ASP 131 ALA 134 -0.43111 91 ALA 132 ALA 134 -0.85772 92 ALA 132 ASN 135 -0.47094 93 GLU 133 ASN 135 -1.09974 94 ASN 135 GLU 137 -1.41993 95 ASN 135 ALA 138 -0.55930 96 ALA 136 ALA 138 -1.08575 97 ALA 136 ASP 139 -0.52202 98 GLU 137 ASP 139 -1.50216 99 GLU 137 ARG 140 -0.57742 100 ALA 138 ARG 140 -1.32719 101 ALA 138 LYS 141 -0.60528 102 ASP 139 LYS 141 -1.21768 103 ASP 139 PHE 142 -0.46722 104 ARG 140 PHE 142 -0.84818 105 ARG 140 GLU 143 -0.50585 106 LYS 141 GLU 143 -1.50406 107 LYS 141 GLU 144 -0.41094 108 PHE 142 GLU 144 -0.84144 109 PHE 142 LEU 145 -0.36597 110 GLU 143 LEU 145 -1.25509 111 GLU 143 VAL 146 -0.38122 112 GLU 144 VAL 146 -0.78217 113 GLU 144 GLN 147 -0.34467 114 LEU 145 GLN 147 -1.01563 115 LEU 145 THR 148 -0.40123 116 VAL 146 THR 148 -0.77330 117 VAL 146 ARG 149 -0.48558 118 GLN 147 ARG 149 -1.25448 119 GLN 147 ASN 150 -0.45549 120 THR 148 ASN 150 -0.89374 121 THR 148 GLN 151 -0.34229 122 ARG 149 GLN 151 -1.35265 123 ARG 149 GLY 152 -0.45218 124 ASN 150 GLY 152 -1.03549 125 ASN 150 ASP 153 -0.36126 126 GLN 151 ASP 153 -1.18183 127 GLN 151 HIS 154 -0.57008 128 GLY 152 HIS 154 -1.75280 129 GLY 152 LEU 155 -0.76104 130 ASP 153 LEU 155 -1.31345 131 ASP 153 LEU 156 -0.57415 132 HIS 154 LEU 156 -1.08568 133 HIS 154 HIS 157 -0.56551 134 LEU 155 HIS 157 -1.03265 135 LEU 155 SER 158 -0.50856 136 LEU 156 SER 158 -0.91478 137 LEU 156 THR 159 -0.48540 138 HIS 157 THR 159 -0.97460 139 SER 158 ARG 160 -0.60279 140 SER 158 LYS 161 -0.39735 141 THR 159 LYS 161 -1.26752 142 THR 159 GLN 162 -0.32985 143 ARG 160 GLN 162 -0.55520 144 LYS 161 VAL 163 -1.23964 145 LYS 161 GLU 164 -0.42686 146 GLN 162 GLU 164 -0.99365 147 GLN 162 GLU 165 -0.40236 148 VAL 163 GLU 165 -1.30430 149 VAL 163 ALA 166 -0.45695 150 GLU 164 ALA 166 -1.08808 151 ALA 166 ASP 168 -0.99089 152 ALA 166 LYS 169 -0.48896 153 GLY 167 LYS 169 -0.69263 154 PRO 171 ASP 173 -1.20374 155 PRO 171 ASP 174 -0.62704 156 ALA 172 ASP 174 -1.35658 157 ALA 172 LYS 175 -0.46135 158 ASP 173 LYS 175 -0.86593 159 ASP 174 THR 176 -0.78261 160 ASP 174 ALA 177 -0.32332 161 LYS 175 ALA 177 -0.89846 162 LYS 175 ILE 178 -0.42277 163 THR 176 ILE 178 -1.01756 164 THR 176 GLU 179 -0.38863 165 ALA 177 GLU 179 -0.94381 166 ALA 177 SER 180 -0.49762 167 ILE 178 SER 180 -1.29690 168 ILE 178 ALA 181 -0.60138 169 GLU 179 ALA 181 -1.08420 170 GLU 179 LEU 182 -0.44029 171 SER 180 LEU 182 -1.03344 172 SER 180 THR 183 -0.44332 173 ALA 181 THR 183 -1.13568 174 ALA 181 ALA 184 -0.50345 175 LEU 182 ALA 184 -1.17730 176 LEU 182 LEU 185 -0.50509 177 THR 183 LEU 185 -1.15466 178 THR 183 GLU 186 -0.44411 179 ALA 184 GLU 186 -1.13509 180 ALA 184 THR 187 -0.58381 181 LEU 185 THR 187 -1.40278 182 LEU 185 ALA 188 -0.59399 183 GLU 186 ALA 188 -1.14097 184 GLU 186 LEU 189 -0.36531 185 THR 187 LEU 189 -1.05329 186 ALA 188 LYS 190 -0.69592 187 ASP 193 ALA 195 -1.05048 188 ASP 193 ALA 196 -0.41755 189 LYS 194 ALA 196 -1.17410 190 LYS 194 ILE 197 -0.57238 191 ALA 195 ILE 197 -1.32712 192 ALA 195 GLU 198 -0.78710 193 ALA 196 GLU 198 -1.36845 194 ALA 196 ALA 199 -0.45649 195 ILE 197 ALA 199 -0.86705 196 ILE 197 LYS 200 -0.44851 197 GLU 198 LYS 200 -1.14699 198 GLU 198 MET 201 -0.38884 199 ALA 199 MET 201 -0.85949 200 ALA 199 GLN 202 -0.40429 201 LYS 200 GLN 202 -1.64440 202 LYS 200 GLU 203 -0.55033 203 MET 201 GLU 203 -1.21970 204 MET 201 LEU 204 -0.55602 205 GLN 202 LEU 204 -1.59931 206 GLN 202 ALA 205 -0.73378 207 GLU 203 ALA 205 -1.32347 208 GLU 203 GLN 206 -0.37927 209 LEU 204 GLN 206 -0.90948 210 LEU 204 VAL 207 -0.35603 211 ALA 205 VAL 207 -0.65278 212 SER 208 LYS 210 -0.94277 213 SER 208 LEU 211 -0.40261 214 GLN 209 LEU 211 -0.88947 215 GLN 209 MET 212 -0.36097 216 LYS 210 MET 212 -1.14340 217 LYS 210 GLU 213 -0.47049 218 LEU 211 GLU 213 -1.30359 219 LEU 211 ILE 214 -0.68837 220 MET 212 ILE 214 -1.27542 221 MET 212 ALA 215 -0.61973 222 GLU 213 ALA 215 -1.07766 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.55651 2 VAL 7 THR 29 -0.58548 3 PRO 9 LYS 27 -0.39358 4 LEU 10 ALA 26 -0.43836 5 LEU 10 GLY 56 -0.30687 6 SER 11 ILE 25 -0.75835 7 SER 11 GLN 55 -0.90944 8 LEU 12 THR 23 -0.48919 9 LEU 12 LEU 54 -0.68921 10 GLY 13 THR 22 -0.40022 11 GLY 13 VAL 53 -0.58435 12 ILE 14 MET 21 -0.41157 13 GLU 15 VAL 20 -0.83623 14 THR 16 GLY 18 -1.25484 15 THR 16 LEU 221 -0.32022 16 GLY 19 ARG 60 -0.66580 17 VAL 20 LYS 59 -0.43187 18 ALA 26 ASN 28 -0.51175 19 PRO 32 ILE 91 -0.38715 20 THR 33 ASP 90 -0.47879 21 LYS 34 PHE 89 -0.47546 22 HIS 35 THR 88 -0.46686 23 SER 36 VAL 87 -0.40530 24 PHE 39 ARG 219 -0.80041 25 THR 41 LEU 220 -0.32177 26 GLU 43 ASN 45 -0.78520 27 GLU 43 PRO 79 -0.46483 28 SER 47 GLY 74 -0.36686 29 ALA 48 LEU 72 -0.43554 30 VAL 49 THR 223 -0.78529 31 SER 50 PHE 70 -0.75458 32 ILE 51 GLN 69 -0.94646 33 HIS 52 GLY 68 -0.60298 34 VAL 53 SER 66 -0.84041 35 LEU 54 LYS 65 -0.54586 36 GLN 55 ASN 64 -0.31132 37 ARG 60 ALA 62 -0.93812 38 ALA 61 ASP 63 -0.84768 39 ILE 85 ALA 101 -0.49346 40 PHE 89 HIS 98 -0.42542 41 ASP 90 LEU 97 -0.66831 42 ILE 91 GLY 95 -0.46685 43 ASP 92 ASP 94 -0.87393 44 GLY 95 LYS 115 -0.30244 45 ILE 96 ILE 114 -0.33966 46 LEU 97 THR 113 -0.54863 47 HIS 98 ILE 112 -0.57951 48 VAL 99 LYS 111 -0.45147 49 SER 100 GLN 110 -0.49737 50 ALA 101 LYS 108 -0.31979 51 LYS 102 GLY 107 -0.50685 52 ASP 103 ASN 105 -0.69563 53 LYS 115 SER 117 -0.88315 54 LEU 120 GLU 124 -0.41375 55 ASN 121 ASP 123 -1.00134 56 ASN 121 GLU 124 -0.51566 57 GLU 122 GLU 124 -1.19616 58 GLU 122 ILE 125 -0.51676 59 ASP 123 ILE 125 -1.21543 60 ASP 123 GLN 126 -0.53840 61 GLU 124 GLN 126 -1.63967 62 GLU 124 LYS 127 -0.68204 63 ILE 125 LYS 127 -1.36706 64 ILE 125 MET 128 -0.39947 65 GLN 126 MET 128 -1.09132 66 GLN 126 VAL 129 -0.58524 67 LYS 127 VAL 129 -1.47690 68 LYS 127 ARG 130 -0.48433 69 MET 128 ARG 130 -0.75400 70 MET 128 ASP 131 -0.41089 71 VAL 129 ASP 131 -1.03364 72 VAL 129 ALA 132 -0.30307 73 ARG 130 ALA 132 -0.64898 74 ARG 130 GLU 133 -0.33417 75 ASP 131 GLU 133 -1.44371 76 ASP 131 ALA 134 -0.43111 77 ALA 132 ALA 134 -0.85772 78 ALA 132 ASN 135 -0.47094 79 GLU 133 ASN 135 -1.09974 80 ASN 135 GLU 137 -1.41993 81 ASN 135 ALA 138 -0.55930 82 ALA 136 ALA 138 -1.08575 83 ALA 136 ASP 139 -0.52202 84 GLU 137 ASP 139 -1.50216 85 GLU 137 ARG 140 -0.57742 86 ALA 138 ARG 140 -1.32719 87 ALA 138 LYS 141 -0.60528 88 ASP 139 LYS 141 -1.21768 89 ASP 139 PHE 142 -0.46722 90 ARG 140 PHE 142 -0.84818 91 ARG 140 GLU 143 -0.50585 92 LYS 141 GLU 143 -1.50406 93 LYS 141 GLU 144 -0.41094 94 PHE 142 GLU 144 -0.84144 95 PHE 142 LEU 145 -0.36597 96 GLU 143 LEU 145 -1.25509 97 GLU 143 VAL 146 -0.38122 98 GLU 144 VAL 146 -0.78217 99 GLU 144 GLN 147 -0.34467 100 LEU 145 GLN 147 -1.01563 101 LEU 145 THR 148 -0.40123 102 VAL 146 THR 148 -0.77330 103 VAL 146 ARG 149 -0.48558 104 GLN 147 ARG 149 -1.25448 105 GLN 147 ASN 150 -0.45549 106 THR 148 ASN 150 -0.89374 107 THR 148 GLN 151 -0.34229 108 ARG 149 GLN 151 -1.35265 109 ARG 149 GLY 152 -0.45218 110 ASN 150 GLY 152 -1.03549 111 ASN 150 ASP 153 -0.36126 112 GLN 151 ASP 153 -1.18183 113 GLN 151 HIS 154 -0.57008 114 GLY 152 HIS 154 -1.75280 115 GLY 152 LEU 155 -0.76104 116 ASP 153 LEU 155 -1.31345 117 ASP 153 LEU 156 -0.57415 118 HIS 154 LEU 156 -1.08568 119 HIS 154 HIS 157 -0.56551 120 LEU 155 HIS 157 -1.03265 121 LEU 155 SER 158 -0.50856 122 LEU 156 SER 158 -0.91478 123 LEU 156 THR 159 -0.48540 124 HIS 157 THR 159 -0.97460 125 SER 158 ARG 160 -0.60279 126 SER 158 LYS 161 -0.39735 127 THR 159 LYS 161 -1.26752 128 THR 159 GLN 162 -0.32985 129 ARG 160 GLN 162 -0.55520 130 LYS 161 VAL 163 -1.23964 131 LYS 161 GLU 164 -0.42686 132 GLN 162 GLU 164 -0.99365 133 GLN 162 GLU 165 -0.40236 134 VAL 163 GLU 165 -1.30430 135 VAL 163 ALA 166 -0.45695 136 GLU 164 ALA 166 -1.08808 137 ALA 166 ASP 168 -0.99089 138 ALA 166 LYS 169 -0.48896 139 GLY 167 LYS 169 -0.69263 140 PRO 171 ASP 173 -1.20374 141 PRO 171 ASP 174 -0.62704 142 ALA 172 ASP 174 -1.35658 143 ALA 172 LYS 175 -0.46135 144 ASP 173 LYS 175 -0.86593 145 ASP 174 THR 176 -0.78261 146 ASP 174 ALA 177 -0.32332 147 LYS 175 ALA 177 -0.89846 148 LYS 175 ILE 178 -0.42277 149 THR 176 ILE 178 -1.01756 150 THR 176 GLU 179 -0.38863 151 ALA 177 GLU 179 -0.94381 152 ALA 177 SER 180 -0.49762 153 ILE 178 SER 180 -1.29690 154 ILE 178 ALA 181 -0.60138 155 GLU 179 ALA 181 -1.08420 156 GLU 179 LEU 182 -0.44029 157 SER 180 LEU 182 -1.03344 158 SER 180 THR 183 -0.44332 159 ALA 181 THR 183 -1.13568 160 ALA 181 ALA 184 -0.50345 161 LEU 182 ALA 184 -1.17730 162 LEU 182 LEU 185 -0.50509 163 THR 183 LEU 185 -1.15466 164 THR 183 GLU 186 -0.44411 165 ALA 184 GLU 186 -1.13509 166 ALA 184 THR 187 -0.58381 167 LEU 185 THR 187 -1.40278 168 LEU 185 ALA 188 -0.59399 169 GLU 186 ALA 188 -1.14097 170 GLU 186 LEU 189 -0.36531 171 THR 187 LEU 189 -1.05329 172 ALA 188 LYS 190 -0.69592 173 ASP 193 ALA 195 -1.05048 174 ASP 193 ALA 196 -0.41755 175 LYS 194 ALA 196 -1.17410 176 LYS 194 ILE 197 -0.57238 177 ALA 195 ILE 197 -1.32712 178 ALA 195 GLU 198 -0.78710 179 ALA 196 GLU 198 -1.36845 180 ALA 196 ALA 199 -0.45649 181 ILE 197 ALA 199 -0.86705 182 ILE 197 LYS 200 -0.44851 183 GLU 198 LYS 200 -1.14699 184 GLU 198 MET 201 -0.38884 185 ALA 199 MET 201 -0.85949 186 ALA 199 GLN 202 -0.40429 187 LYS 200 GLN 202 -1.64440 188 LYS 200 GLU 203 -0.55033 189 MET 201 GLU 203 -1.21970 190 MET 201 LEU 204 -0.55602 191 GLN 202 LEU 204 -1.59931 192 GLN 202 ALA 205 -0.73378 193 GLU 203 ALA 205 -1.32347 194 GLU 203 GLN 206 -0.37927 195 LEU 204 GLN 206 -0.90948 196 LEU 204 VAL 207 -0.35603 197 ALA 205 VAL 207 -0.65278 198 SER 208 LYS 210 -0.94277 199 SER 208 LEU 211 -0.40261 200 GLN 209 LEU 211 -0.88947 201 GLN 209 MET 212 -0.36097 202 LYS 210 MET 212 -1.14340 203 LYS 210 GLU 213 -0.47049 204 LEU 211 GLU 213 -1.30359 205 LEU 211 ILE 214 -0.68837 206 MET 212 ILE 214 -1.27542 207 MET 212 ALA 215 -0.61973 208 GLU 213 ALA 215 -1.07766 Helix 1 121 135 Helix 2 136 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 95 101 116 110 helix 122 136 helix 137 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.354591616814929 1 roznica 0.354429470956778 1 roznica 0.354277806480318 1 roznica 0.354136393057873 1 roznica 0.354005014456700 1 roznica 0.353883471067266 1 roznica 0.353771582214095 1 roznica 0.353669188192179 1 roznica 0.353576151970183 1 Velocities reset to random values, time 6.00 Momenta zeroed out, time 6.00 roznica 0.353501607482644 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 ASP 44 GLN 46 94 ASP 44 PRO 77 95 ASP 44 ALA 78 96 ASP 44 PRO 79 97 ASN 45 SER 47 98 ASN 45 PRO 77 99 GLN 46 ALA 48 100 SER 47 ASP 73 101 SER 47 GLY 74 102 ALA 48 ASN 71 103 ALA 48 LEU 72 104 ALA 48 ASP 73 105 ALA 48 THR 223 106 VAL 49 PHE 70 107 VAL 49 ASN 71 108 VAL 49 LEU 222 109 VAL 49 THR 223 110 SER 50 GLN 69 111 SER 50 PHE 70 112 SER 50 ASN 71 113 ILE 51 GLY 68 114 ILE 51 GLN 69 115 ILE 51 PHE 70 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 SER 106 180 LYS 102 GLY 107 181 LYS 102 LYS 108 182 ASP 103 ASN 105 183 ASP 103 SER 106 184 LYS 104 SER 106 185 ASN 105 GLY 107 186 ILE 114 ALA 116 187 LYS 115 SER 117 188 ALA 116 SER 118 189 LEU 120 GLU 122 190 LEU 120 ASP 123 191 LEU 120 GLU 124 192 ASN 121 ASP 123 193 ASN 121 GLU 124 194 ASN 121 ILE 125 195 GLU 122 GLU 124 196 GLU 122 ILE 125 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 LYS 194 ALA 196 348 LYS 194 ILE 197 349 LYS 194 GLU 198 350 ALA 195 ILE 197 351 ALA 195 GLU 198 352 ALA 195 ALA 199 353 ALA 196 GLU 198 354 ALA 196 ALA 199 355 ALA 196 LYS 200 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 MET 201 GLU 203 365 MET 201 LEU 204 366 MET 201 ALA 205 367 GLN 202 LEU 204 368 GLN 202 ALA 205 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -210.557396686993 VDW energy between peptide-group centers: -395.210520447350 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.55206 2 VAL 7 ASN 28 -0.57529 3 VAL 7 THR 29 -0.58187 4 PRO 9 LYS 27 -0.39469 5 LEU 10 ALA 26 -0.43632 6 LEU 10 GLN 55 -0.49680 7 LEU 10 GLY 56 -0.30574 8 SER 11 ILE 25 -0.75858 9 SER 11 GLN 55 -0.90855 10 LEU 12 THR 23 -0.49078 11 LEU 12 LEU 24 -0.39844 12 LEU 12 LEU 54 -0.68984 13 GLY 13 MET 21 -0.31182 14 GLY 13 THR 22 -0.40547 15 GLY 13 VAL 53 -0.58738 16 ILE 14 MET 21 -0.41658 17 GLU 15 GLY 19 -0.46515 18 GLU 15 VAL 20 -0.83704 19 THR 16 GLY 18 -1.23920 20 THR 16 LEU 221 -0.31943 21 GLY 19 ARG 60 -0.66266 22 VAL 20 LYS 59 -0.43096 23 VAL 20 ARG 60 -0.58784 24 ALA 26 ASN 28 -0.50534 25 PRO 32 ILE 91 -0.38941 26 THR 33 ASP 90 -0.48263 27 LYS 34 THR 88 -0.33195 28 LYS 34 PHE 89 -0.47780 29 HIS 35 THR 88 -0.46717 30 SER 36 VAL 87 -0.39909 31 PHE 39 ARG 219 -0.79179 32 SER 40 LEU 220 -0.32198 33 THR 41 LEU 220 -0.32432 34 GLU 43 ASN 45 -0.79735 35 GLU 43 PRO 79 -0.45274 36 SER 47 ASP 73 -0.35332 37 SER 47 GLY 74 -0.36682 38 ALA 48 LEU 72 -0.44041 39 VAL 49 THR 223 -0.78511 40 SER 50 PHE 70 -0.76522 41 ILE 51 GLN 69 -0.95944 42 HIS 52 GLY 68 -0.59996 43 VAL 53 SER 66 -0.83279 44 LEU 54 ASN 64 -0.32481 45 LEU 54 LYS 65 -0.54025 46 GLN 55 ASN 64 -0.31297 47 ARG 60 ALA 62 -0.93269 48 ALA 61 ASP 63 -0.85209 49 ILE 85 ALA 101 -0.48912 50 ILE 85 LYS 102 -0.30349 51 GLU 86 ALA 101 -0.31553 52 PHE 89 HIS 98 -0.42439 53 ASP 90 LEU 97 -0.66305 54 ILE 91 GLY 95 -0.46802 55 ILE 91 ILE 96 -0.43280 56 ASP 92 ASP 94 -0.87015 57 GLY 95 LYS 115 -0.30249 58 ILE 96 ILE 114 -0.33820 59 LEU 97 THR 113 -0.55295 60 HIS 98 ILE 112 -0.58352 61 VAL 99 LYS 111 -0.44942 62 SER 100 GLU 109 -0.36972 63 SER 100 GLN 110 -0.49642 64 ALA 101 LYS 108 -0.31791 65 LYS 102 GLY 107 -0.50138 66 ASP 103 ASN 105 -0.69798 67 LYS 115 SER 117 -0.88760 68 LEU 120 GLU 124 -0.41240 69 ASN 121 ASP 123 -0.99378 70 ASN 121 GLU 124 -0.51245 71 GLU 122 GLU 124 -1.18742 72 GLU 122 ILE 125 -0.52267 73 ASP 123 ILE 125 -1.24778 74 ASP 123 GLN 126 -0.54946 75 GLU 124 GLN 126 -1.65543 76 GLU 124 LYS 127 -0.68957 77 ILE 125 LYS 127 -1.34785 78 ILE 125 MET 128 -0.39635 79 GLN 126 MET 128 -1.07744 80 GLN 126 VAL 129 -0.57743 81 LYS 127 VAL 129 -1.44731 82 LYS 127 ARG 130 -0.48052 83 MET 128 ARG 130 -0.75266 84 MET 128 ASP 131 -0.41009 85 VAL 129 ASP 131 -1.02941 86 VAL 129 ALA 132 -0.30707 87 ARG 130 ALA 132 -0.66092 88 ARG 130 GLU 133 -0.33794 89 ASP 131 GLU 133 -1.44214 90 ASP 131 ALA 134 -0.43204 91 ALA 132 ALA 134 -0.85292 92 ALA 132 ASN 135 -0.46692 93 GLU 133 ASN 135 -1.09495 94 ASN 135 GLU 137 -1.41673 95 ASN 135 ALA 138 -0.55816 96 ALA 136 ALA 138 -1.07773 97 ALA 136 ASP 139 -0.51774 98 GLU 137 ASP 139 -1.48635 99 GLU 137 ARG 140 -0.57393 100 ALA 138 ARG 140 -1.32321 101 ALA 138 LYS 141 -0.60700 102 ASP 139 LYS 141 -1.22727 103 ASP 139 PHE 142 -0.47823 104 ARG 140 PHE 142 -0.86564 105 ARG 140 GLU 143 -0.50862 106 LYS 141 GLU 143 -1.49554 107 LYS 141 GLU 144 -0.40892 108 PHE 142 GLU 144 -0.83714 109 PHE 142 LEU 145 -0.36194 110 GLU 143 LEU 145 -1.24227 111 GLU 143 VAL 146 -0.37926 112 GLU 144 VAL 146 -0.79049 113 GLU 144 GLN 147 -0.34361 114 LEU 145 GLN 147 -1.00718 115 LEU 145 THR 148 -0.40569 116 VAL 146 THR 148 -0.78999 117 VAL 146 ARG 149 -0.49285 118 GLN 147 ARG 149 -1.25386 119 GLN 147 ASN 150 -0.45405 120 THR 148 ASN 150 -0.89410 121 THR 148 GLN 151 -0.34163 122 ARG 149 GLN 151 -1.32209 123 ARG 149 GLY 152 -0.44482 124 ASN 150 GLY 152 -1.03532 125 ASN 150 ASP 153 -0.36182 126 GLN 151 ASP 153 -1.18567 127 GLN 151 HIS 154 -0.57168 128 GLY 152 HIS 154 -1.74113 129 GLY 152 LEU 155 -0.76003 130 ASP 153 LEU 155 -1.31176 131 ASP 153 LEU 156 -0.57798 132 HIS 154 LEU 156 -1.09203 133 HIS 154 HIS 157 -0.57331 134 LEU 155 HIS 157 -1.03949 135 LEU 155 SER 158 -0.50980 136 LEU 156 SER 158 -0.91147 137 LEU 156 THR 159 -0.48118 138 HIS 157 THR 159 -0.96369 139 SER 158 ARG 160 -0.60645 140 SER 158 LYS 161 -0.39720 141 THR 159 LYS 161 -1.26517 142 THR 159 GLN 162 -0.33046 143 ARG 160 GLN 162 -0.55615 144 LYS 161 VAL 163 -1.25247 145 LYS 161 GLU 164 -0.43603 146 GLN 162 GLU 164 -1.01979 147 GLN 162 GLU 165 -0.41375 148 VAL 163 GLU 165 -1.31494 149 VAL 163 ALA 166 -0.45688 150 GLU 164 ALA 166 -1.07064 151 ALA 166 ASP 168 -0.98003 152 ALA 166 LYS 169 -0.48609 153 GLY 167 LYS 169 -0.69068 154 PRO 171 ASP 173 -1.20491 155 PRO 171 ASP 174 -0.62797 156 ALA 172 ASP 174 -1.36287 157 ALA 172 LYS 175 -0.46618 158 ASP 173 LYS 175 -0.87065 159 ASP 174 THR 176 -0.78492 160 ASP 174 ALA 177 -0.32635 161 LYS 175 ALA 177 -0.90571 162 LYS 175 ILE 178 -0.42295 163 THR 176 ILE 178 -1.01611 164 THR 176 GLU 179 -0.38519 165 ALA 177 GLU 179 -0.93842 166 ALA 177 SER 180 -0.49372 167 ILE 178 SER 180 -1.30072 168 ILE 178 ALA 181 -0.60180 169 GLU 179 ALA 181 -1.09039 170 GLU 179 LEU 182 -0.44339 171 SER 180 LEU 182 -1.03917 172 SER 180 THR 183 -0.44700 173 ALA 181 THR 183 -1.14357 174 ALA 181 ALA 184 -0.50578 175 LEU 182 ALA 184 -1.17726 176 LEU 182 LEU 185 -0.50569 177 THR 183 LEU 185 -1.15862 178 THR 183 GLU 186 -0.44554 179 ALA 184 GLU 186 -1.13826 180 ALA 184 THR 187 -0.58838 181 LEU 185 THR 187 -1.41008 182 LEU 185 ALA 188 -0.59952 183 GLU 186 ALA 188 -1.15035 184 GLU 186 LEU 189 -0.36720 185 THR 187 LEU 189 -1.04210 186 ALA 188 LYS 190 -0.69091 187 ASP 193 ALA 195 -1.05127 188 ASP 193 ALA 196 -0.41674 189 LYS 194 ALA 196 -1.17475 190 LYS 194 ILE 197 -0.57286 191 ALA 195 ILE 197 -1.32754 192 ALA 195 GLU 198 -0.78794 193 ALA 196 GLU 198 -1.36452 194 ALA 196 ALA 199 -0.46312 195 ILE 197 ALA 199 -0.88102 196 ILE 197 LYS 200 -0.45698 197 GLU 198 LYS 200 -1.15092 198 GLU 198 MET 201 -0.39032 199 ALA 199 MET 201 -0.86516 200 ALA 199 GLN 202 -0.40032 201 LYS 200 GLN 202 -1.61058 202 LYS 200 GLU 203 -0.54497 203 MET 201 GLU 203 -1.22307 204 MET 201 LEU 204 -0.55725 205 GLN 202 LEU 204 -1.62729 206 GLN 202 ALA 205 -0.74335 207 GLU 203 ALA 205 -1.32931 208 GLU 203 GLN 206 -0.37893 209 LEU 204 GLN 206 -0.91205 210 LEU 204 VAL 207 -0.35213 211 ALA 205 VAL 207 -0.64627 212 SER 208 LYS 210 -0.94990 213 SER 208 LEU 211 -0.40887 214 GLN 209 LEU 211 -0.89773 215 GLN 209 MET 212 -0.36296 216 LYS 210 MET 212 -1.13523 217 LYS 210 GLU 213 -0.47105 218 LEU 211 GLU 213 -1.31018 219 LEU 211 ILE 214 -0.69448 220 MET 212 ILE 214 -1.27761 221 MET 212 ALA 215 -0.62263 222 GLU 213 ALA 215 -1.08090 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.55206 2 VAL 7 THR 29 -0.58187 3 PRO 9 LYS 27 -0.39469 4 LEU 10 ALA 26 -0.43632 5 LEU 10 GLY 56 -0.30574 6 SER 11 ILE 25 -0.75858 7 SER 11 GLN 55 -0.90855 8 LEU 12 THR 23 -0.49078 9 LEU 12 LEU 54 -0.68984 10 GLY 13 THR 22 -0.40547 11 GLY 13 VAL 53 -0.58738 12 ILE 14 MET 21 -0.41658 13 GLU 15 VAL 20 -0.83704 14 THR 16 GLY 18 -1.23920 15 THR 16 LEU 221 -0.31943 16 GLY 19 ARG 60 -0.66266 17 VAL 20 LYS 59 -0.43096 18 ALA 26 ASN 28 -0.50534 19 PRO 32 ILE 91 -0.38941 20 THR 33 ASP 90 -0.48263 21 LYS 34 PHE 89 -0.47780 22 HIS 35 THR 88 -0.46717 23 SER 36 VAL 87 -0.39909 24 PHE 39 ARG 219 -0.79179 25 THR 41 LEU 220 -0.32432 26 GLU 43 ASN 45 -0.79735 27 GLU 43 PRO 79 -0.45274 28 SER 47 GLY 74 -0.36682 29 ALA 48 LEU 72 -0.44041 30 VAL 49 THR 223 -0.78511 31 SER 50 PHE 70 -0.76522 32 ILE 51 GLN 69 -0.95944 33 HIS 52 GLY 68 -0.59996 34 VAL 53 SER 66 -0.83279 35 LEU 54 LYS 65 -0.54025 36 GLN 55 ASN 64 -0.31297 37 ARG 60 ALA 62 -0.93269 38 ALA 61 ASP 63 -0.85209 39 ILE 85 ALA 101 -0.48912 40 PHE 89 HIS 98 -0.42439 41 ASP 90 LEU 97 -0.66305 42 ILE 91 GLY 95 -0.46802 43 ASP 92 ASP 94 -0.87015 44 GLY 95 LYS 115 -0.30249 45 ILE 96 ILE 114 -0.33820 46 LEU 97 THR 113 -0.55295 47 HIS 98 ILE 112 -0.58352 48 VAL 99 LYS 111 -0.44942 49 SER 100 GLN 110 -0.49642 50 ALA 101 LYS 108 -0.31791 51 LYS 102 GLY 107 -0.50138 52 ASP 103 ASN 105 -0.69798 53 LYS 115 SER 117 -0.88760 54 LEU 120 GLU 124 -0.41240 55 ASN 121 ASP 123 -0.99378 56 ASN 121 GLU 124 -0.51245 57 GLU 122 GLU 124 -1.18742 58 GLU 122 ILE 125 -0.52267 59 ASP 123 ILE 125 -1.24778 60 ASP 123 GLN 126 -0.54946 61 GLU 124 GLN 126 -1.65543 62 GLU 124 LYS 127 -0.68957 63 ILE 125 LYS 127 -1.34785 64 ILE 125 MET 128 -0.39635 65 GLN 126 MET 128 -1.07744 66 GLN 126 VAL 129 -0.57743 67 LYS 127 VAL 129 -1.44731 68 LYS 127 ARG 130 -0.48052 69 MET 128 ARG 130 -0.75266 70 MET 128 ASP 131 -0.41009 71 VAL 129 ASP 131 -1.02941 72 VAL 129 ALA 132 -0.30707 73 ARG 130 ALA 132 -0.66092 74 ARG 130 GLU 133 -0.33794 75 ASP 131 GLU 133 -1.44214 76 ASP 131 ALA 134 -0.43204 77 ALA 132 ALA 134 -0.85292 78 ALA 132 ASN 135 -0.46692 79 GLU 133 ASN 135 -1.09495 80 ASN 135 GLU 137 -1.41673 81 ASN 135 ALA 138 -0.55816 82 ALA 136 ALA 138 -1.07773 83 ALA 136 ASP 139 -0.51774 84 GLU 137 ASP 139 -1.48635 85 GLU 137 ARG 140 -0.57393 86 ALA 138 ARG 140 -1.32321 87 ALA 138 LYS 141 -0.60700 88 ASP 139 LYS 141 -1.22727 89 ASP 139 PHE 142 -0.47823 90 ARG 140 PHE 142 -0.86564 91 ARG 140 GLU 143 -0.50862 92 LYS 141 GLU 143 -1.49554 93 LYS 141 GLU 144 -0.40892 94 PHE 142 GLU 144 -0.83714 95 PHE 142 LEU 145 -0.36194 96 GLU 143 LEU 145 -1.24227 97 GLU 143 VAL 146 -0.37926 98 GLU 144 VAL 146 -0.79049 99 GLU 144 GLN 147 -0.34361 100 LEU 145 GLN 147 -1.00718 101 LEU 145 THR 148 -0.40569 102 VAL 146 THR 148 -0.78999 103 VAL 146 ARG 149 -0.49285 104 GLN 147 ARG 149 -1.25386 105 GLN 147 ASN 150 -0.45405 106 THR 148 ASN 150 -0.89410 107 THR 148 GLN 151 -0.34163 108 ARG 149 GLN 151 -1.32209 109 ARG 149 GLY 152 -0.44482 110 ASN 150 GLY 152 -1.03532 111 ASN 150 ASP 153 -0.36182 112 GLN 151 ASP 153 -1.18567 113 GLN 151 HIS 154 -0.57168 114 GLY 152 HIS 154 -1.74113 115 GLY 152 LEU 155 -0.76003 116 ASP 153 LEU 155 -1.31176 117 ASP 153 LEU 156 -0.57798 118 HIS 154 LEU 156 -1.09203 119 HIS 154 HIS 157 -0.57331 120 LEU 155 HIS 157 -1.03949 121 LEU 155 SER 158 -0.50980 122 LEU 156 SER 158 -0.91147 123 LEU 156 THR 159 -0.48118 124 HIS 157 THR 159 -0.96369 125 SER 158 ARG 160 -0.60645 126 SER 158 LYS 161 -0.39720 127 THR 159 LYS 161 -1.26517 128 THR 159 GLN 162 -0.33046 129 ARG 160 GLN 162 -0.55615 130 LYS 161 VAL 163 -1.25247 131 LYS 161 GLU 164 -0.43603 132 GLN 162 GLU 164 -1.01979 133 GLN 162 GLU 165 -0.41375 134 VAL 163 GLU 165 -1.31494 135 VAL 163 ALA 166 -0.45688 136 GLU 164 ALA 166 -1.07064 137 ALA 166 ASP 168 -0.98003 138 ALA 166 LYS 169 -0.48609 139 GLY 167 LYS 169 -0.69068 140 PRO 171 ASP 173 -1.20491 141 PRO 171 ASP 174 -0.62797 142 ALA 172 ASP 174 -1.36287 143 ALA 172 LYS 175 -0.46618 144 ASP 173 LYS 175 -0.87065 145 ASP 174 THR 176 -0.78492 146 ASP 174 ALA 177 -0.32635 147 LYS 175 ALA 177 -0.90571 148 LYS 175 ILE 178 -0.42295 149 THR 176 ILE 178 -1.01611 150 THR 176 GLU 179 -0.38519 151 ALA 177 GLU 179 -0.93842 152 ALA 177 SER 180 -0.49372 153 ILE 178 SER 180 -1.30072 154 ILE 178 ALA 181 -0.60180 155 GLU 179 ALA 181 -1.09039 156 GLU 179 LEU 182 -0.44339 157 SER 180 LEU 182 -1.03917 158 SER 180 THR 183 -0.44700 159 ALA 181 THR 183 -1.14357 160 ALA 181 ALA 184 -0.50578 161 LEU 182 ALA 184 -1.17726 162 LEU 182 LEU 185 -0.50569 163 THR 183 LEU 185 -1.15862 164 THR 183 GLU 186 -0.44554 165 ALA 184 GLU 186 -1.13826 166 ALA 184 THR 187 -0.58838 167 LEU 185 THR 187 -1.41008 168 LEU 185 ALA 188 -0.59952 169 GLU 186 ALA 188 -1.15035 170 GLU 186 LEU 189 -0.36720 171 THR 187 LEU 189 -1.04210 172 ALA 188 LYS 190 -0.69091 173 ASP 193 ALA 195 -1.05127 174 ASP 193 ALA 196 -0.41674 175 LYS 194 ALA 196 -1.17475 176 LYS 194 ILE 197 -0.57286 177 ALA 195 ILE 197 -1.32754 178 ALA 195 GLU 198 -0.78794 179 ALA 196 GLU 198 -1.36452 180 ALA 196 ALA 199 -0.46312 181 ILE 197 ALA 199 -0.88102 182 ILE 197 LYS 200 -0.45698 183 GLU 198 LYS 200 -1.15092 184 GLU 198 MET 201 -0.39032 185 ALA 199 MET 201 -0.86516 186 ALA 199 GLN 202 -0.40032 187 LYS 200 GLN 202 -1.61058 188 LYS 200 GLU 203 -0.54497 189 MET 201 GLU 203 -1.22307 190 MET 201 LEU 204 -0.55725 191 GLN 202 LEU 204 -1.62729 192 GLN 202 ALA 205 -0.74335 193 GLU 203 ALA 205 -1.32931 194 GLU 203 GLN 206 -0.37893 195 LEU 204 GLN 206 -0.91205 196 LEU 204 VAL 207 -0.35213 197 ALA 205 VAL 207 -0.64627 198 SER 208 LYS 210 -0.94990 199 SER 208 LEU 211 -0.40887 200 GLN 209 LEU 211 -0.89773 201 GLN 209 MET 212 -0.36296 202 LYS 210 MET 212 -1.13523 203 LYS 210 GLU 213 -0.47105 204 LEU 211 GLU 213 -1.31018 205 LEU 211 ILE 214 -0.69448 206 MET 212 ILE 214 -1.27761 207 MET 212 ALA 215 -0.62263 208 GLU 213 ALA 215 -1.08090 Helix 1 121 135 Helix 2 136 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 95 101 116 110 helix 122 136 helix 137 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.353519063825975 1 roznica 0.353545117303828 1 roznica 0.353579823071480 1 roznica 0.353623253014947 1 roznica 0.353675493845378 1 roznica 0.353736645271160 1 roznica 0.353806818225776 1 roznica 0.353886133107360 1 roznica 0.353974717950535 1 roznica 0.354072706509334 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 ASP 44 GLN 46 94 ASP 44 PRO 77 95 ASP 44 ALA 78 96 ASP 44 PRO 79 97 ASN 45 SER 47 98 ASN 45 PRO 77 99 GLN 46 ALA 48 100 SER 47 ASP 73 101 SER 47 GLY 74 102 ALA 48 ASN 71 103 ALA 48 LEU 72 104 ALA 48 ASP 73 105 ALA 48 THR 223 106 VAL 49 PHE 70 107 VAL 49 ASN 71 108 VAL 49 LEU 222 109 VAL 49 THR 223 110 SER 50 GLN 69 111 SER 50 PHE 70 112 SER 50 ASN 71 113 ILE 51 GLY 68 114 ILE 51 GLN 69 115 ILE 51 PHE 70 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 SER 106 180 LYS 102 GLY 107 181 LYS 102 LYS 108 182 ASP 103 ASN 105 183 ASP 103 SER 106 184 LYS 104 SER 106 185 ASN 105 GLY 107 186 ILE 114 ALA 116 187 LYS 115 SER 117 188 ALA 116 SER 118 189 LEU 120 GLU 122 190 LEU 120 ASP 123 191 LEU 120 GLU 124 192 ASN 121 ASP 123 193 ASN 121 GLU 124 194 ASN 121 ILE 125 195 GLU 122 GLU 124 196 GLU 122 ILE 125 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 LYS 194 ALA 196 348 LYS 194 ILE 197 349 LYS 194 GLU 198 350 ALA 195 ILE 197 351 ALA 195 GLU 198 352 ALA 195 ALA 199 353 ALA 196 GLU 198 354 ALA 196 ALA 199 355 ALA 196 LYS 200 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 MET 201 GLU 203 365 MET 201 LEU 204 366 MET 201 ALA 205 367 GLN 202 LEU 204 368 GLN 202 ALA 205 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -210.680432696216 VDW energy between peptide-group centers: -394.900677640754 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.55005 2 VAL 7 ASN 28 -0.57672 3 VAL 7 THR 29 -0.58611 4 PRO 9 LYS 27 -0.39203 5 LEU 10 ALA 26 -0.43285 6 LEU 10 GLN 55 -0.50059 7 LEU 10 GLY 56 -0.30590 8 SER 11 ILE 25 -0.75690 9 SER 11 GLN 55 -0.90220 10 LEU 12 THR 23 -0.49165 11 LEU 12 LEU 24 -0.39909 12 LEU 12 LEU 54 -0.68919 13 GLY 13 MET 21 -0.31182 14 GLY 13 THR 22 -0.40441 15 GLY 13 VAL 53 -0.58460 16 ILE 14 MET 21 -0.41608 17 GLU 15 GLY 19 -0.46605 18 GLU 15 VAL 20 -0.83857 19 THR 16 GLY 18 -1.25085 20 THR 16 LEU 221 -0.31662 21 GLY 19 ARG 60 -0.66170 22 VAL 20 LYS 59 -0.43248 23 VAL 20 ARG 60 -0.59150 24 ALA 26 ASN 28 -0.50475 25 PRO 32 ILE 91 -0.38758 26 THR 33 ASP 90 -0.48150 27 LYS 34 THR 88 -0.33064 28 LYS 34 PHE 89 -0.47472 29 HIS 35 THR 88 -0.46557 30 SER 36 VAL 87 -0.39891 31 PHE 39 ARG 219 -0.78887 32 SER 40 LEU 220 -0.32221 33 THR 41 LEU 220 -0.32294 34 GLU 43 ASN 45 -0.79476 35 GLU 43 PRO 79 -0.45918 36 SER 47 ASP 73 -0.35111 37 SER 47 GLY 74 -0.36666 38 ALA 48 LEU 72 -0.44363 39 VAL 49 THR 223 -0.79135 40 SER 50 PHE 70 -0.76764 41 ILE 51 GLN 69 -0.97042 42 HIS 52 GLY 68 -0.60700 43 VAL 53 SER 66 -0.84112 44 LEU 54 ASN 64 -0.32319 45 LEU 54 LYS 65 -0.54123 46 GLN 55 ASN 64 -0.31218 47 ARG 60 ALA 62 -0.92905 48 ALA 61 ASP 63 -0.86239 49 ILE 85 ALA 101 -0.48690 50 ILE 85 LYS 102 -0.30255 51 GLU 86 ALA 101 -0.31761 52 PHE 89 HIS 98 -0.42298 53 ASP 90 LEU 97 -0.65681 54 ILE 91 GLY 95 -0.46440 55 ILE 91 ILE 96 -0.43428 56 ASP 92 ASP 94 -0.86725 57 GLY 95 LYS 115 -0.30229 58 ILE 96 ILE 114 -0.33861 59 LEU 97 THR 113 -0.55901 60 HIS 98 ILE 112 -0.58504 61 VAL 99 LYS 111 -0.45133 62 SER 100 GLU 109 -0.37179 63 SER 100 GLN 110 -0.50272 64 ALA 101 LYS 108 -0.31713 65 LYS 102 GLY 107 -0.50026 66 ASP 103 ASN 105 -0.69737 67 LYS 115 SER 117 -0.89324 68 LEU 120 GLU 124 -0.41319 69 ASN 121 ASP 123 -1.00380 70 ASN 121 GLU 124 -0.51817 71 GLU 122 GLU 124 -1.20290 72 GLU 122 ILE 125 -0.52548 73 ASP 123 ILE 125 -1.24331 74 ASP 123 GLN 126 -0.54939 75 GLU 124 GLN 126 -1.66397 76 GLU 124 LYS 127 -0.69111 77 ILE 125 LYS 127 -1.35018 78 ILE 125 MET 128 -0.39466 79 GLN 126 MET 128 -1.07090 80 GLN 126 VAL 129 -0.57844 81 LYS 127 VAL 129 -1.46050 82 LYS 127 ARG 130 -0.48189 83 MET 128 ARG 130 -0.75226 84 MET 128 ASP 131 -0.40808 85 VAL 129 ASP 131 -1.02655 86 VAL 129 ALA 132 -0.30365 87 ARG 130 ALA 132 -0.65364 88 ARG 130 GLU 133 -0.33539 89 ASP 131 GLU 133 -1.44247 90 ASP 131 ALA 134 -0.43640 91 ALA 132 ALA 134 -0.86861 92 ALA 132 ASN 135 -0.47335 93 GLU 133 ASN 135 -1.09773 94 ASN 135 GLU 137 -1.42900 95 ASN 135 ALA 138 -0.55640 96 ALA 136 ALA 138 -1.06316 97 ALA 136 ASP 139 -0.51225 98 GLU 137 ASP 139 -1.49439 99 GLU 137 ARG 140 -0.57060 100 ALA 138 ARG 140 -1.31429 101 ALA 138 LYS 141 -0.60447 102 ASP 139 LYS 141 -1.22885 103 ASP 139 PHE 142 -0.47636 104 ARG 140 PHE 142 -0.85986 105 ARG 140 GLU 143 -0.51062 106 LYS 141 GLU 143 -1.51880 107 LYS 141 GLU 144 -0.41002 108 PHE 142 GLU 144 -0.83042 109 PHE 142 LEU 145 -0.36346 110 GLU 143 LEU 145 -1.25606 111 GLU 143 VAL 146 -0.37930 112 GLU 144 VAL 146 -0.78717 113 GLU 144 GLN 147 -0.34557 114 LEU 145 GLN 147 -1.00908 115 LEU 145 THR 148 -0.40093 116 VAL 146 THR 148 -0.78330 117 VAL 146 ARG 149 -0.48912 118 GLN 147 ARG 149 -1.24867 119 GLN 147 ASN 150 -0.45490 120 THR 148 ASN 150 -0.90829 121 THR 148 GLN 151 -0.34113 122 ARG 149 GLN 151 -1.33467 123 ARG 149 GLY 152 -0.44541 124 ASN 150 GLY 152 -1.02555 125 ASN 150 ASP 153 -0.35890 126 GLN 151 ASP 153 -1.18772 127 GLN 151 HIS 154 -0.57387 128 GLY 152 HIS 154 -1.74005 129 GLY 152 LEU 155 -0.76898 130 ASP 153 LEU 155 -1.32178 131 ASP 153 LEU 156 -0.58392 132 HIS 154 LEU 156 -1.09255 133 HIS 154 HIS 157 -0.57329 134 LEU 155 HIS 157 -1.03238 135 LEU 155 SER 158 -0.50181 136 LEU 156 SER 158 -0.89940 137 LEU 156 THR 159 -0.47599 138 HIS 157 THR 159 -0.95507 139 SER 158 ARG 160 -0.60793 140 SER 158 LYS 161 -0.40184 141 THR 159 LYS 161 -1.28643 142 THR 159 GLN 162 -0.33465 143 ARG 160 GLN 162 -0.55490 144 LYS 161 VAL 163 -1.25310 145 LYS 161 GLU 164 -0.43463 146 GLN 162 GLU 164 -1.01507 147 GLN 162 GLU 165 -0.41213 148 VAL 163 GLU 165 -1.30817 149 VAL 163 ALA 166 -0.45128 150 GLU 164 ALA 166 -1.07320 151 ALA 166 ASP 168 -0.99117 152 ALA 166 LYS 169 -0.48877 153 GLY 167 LYS 169 -0.68983 154 PRO 171 ASP 173 -1.20483 155 PRO 171 ASP 174 -0.62852 156 ALA 172 ASP 174 -1.36954 157 ALA 172 LYS 175 -0.46804 158 ASP 173 LYS 175 -0.86922 159 ASP 174 THR 176 -0.78848 160 ASP 174 ALA 177 -0.32787 161 LYS 175 ALA 177 -0.90367 162 LYS 175 ILE 178 -0.42460 163 THR 176 ILE 178 -1.02113 164 THR 176 GLU 179 -0.38240 165 ALA 177 GLU 179 -0.92474 166 ALA 177 SER 180 -0.48965 167 ILE 178 SER 180 -1.30402 168 ILE 178 ALA 181 -0.59809 169 GLU 179 ALA 181 -1.08275 170 GLU 179 LEU 182 -0.44618 171 SER 180 LEU 182 -1.05019 172 SER 180 THR 183 -0.44628 173 ALA 181 THR 183 -1.13146 174 ALA 181 ALA 184 -0.50194 175 LEU 182 ALA 184 -1.16526 176 LEU 182 LEU 185 -0.50283 177 THR 183 LEU 185 -1.16083 178 THR 183 GLU 186 -0.44411 179 ALA 184 GLU 186 -1.13288 180 ALA 184 THR 187 -0.58915 181 LEU 185 THR 187 -1.40546 182 LEU 185 ALA 188 -0.59492 183 GLU 186 ALA 188 -1.14635 184 GLU 186 LEU 189 -0.36790 185 THR 187 LEU 189 -1.04207 186 ALA 188 LYS 190 -0.69630 187 ASP 193 ALA 195 -1.04031 188 ASP 193 ALA 196 -0.41442 189 LYS 194 ALA 196 -1.17646 190 LYS 194 ILE 197 -0.57582 191 ALA 195 ILE 197 -1.33517 192 ALA 195 GLU 198 -0.78829 193 ALA 196 GLU 198 -1.36034 194 ALA 196 ALA 199 -0.46519 195 ILE 197 ALA 199 -0.88392 196 ILE 197 LYS 200 -0.46241 197 GLU 198 LYS 200 -1.16775 198 GLU 198 MET 201 -0.39493 199 ALA 199 MET 201 -0.87325 200 ALA 199 GLN 202 -0.39770 201 LYS 200 GLN 202 -1.57010 202 LYS 200 GLU 203 -0.53833 203 MET 201 GLU 203 -1.22469 204 MET 201 LEU 204 -0.55851 205 GLN 202 LEU 204 -1.64749 206 GLN 202 ALA 205 -0.75318 207 GLU 203 ALA 205 -1.33532 208 GLU 203 GLN 206 -0.37964 209 LEU 204 GLN 206 -0.91117 210 LEU 204 VAL 207 -0.35136 211 ALA 205 VAL 207 -0.64644 212 SER 208 LYS 210 -0.94457 213 SER 208 LEU 211 -0.40614 214 GLN 209 LEU 211 -0.89940 215 GLN 209 MET 212 -0.36404 216 LYS 210 MET 212 -1.13661 217 LYS 210 GLU 213 -0.47605 218 LEU 211 GLU 213 -1.32444 219 LEU 211 ILE 214 -0.69715 220 MET 212 ILE 214 -1.28065 221 MET 212 ALA 215 -0.62309 222 GLU 213 ALA 215 -1.07576 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.55005 2 VAL 7 THR 29 -0.58611 3 PRO 9 LYS 27 -0.39203 4 LEU 10 ALA 26 -0.43285 5 LEU 10 GLY 56 -0.30590 6 SER 11 ILE 25 -0.75690 7 SER 11 GLN 55 -0.90220 8 LEU 12 THR 23 -0.49165 9 LEU 12 LEU 54 -0.68919 10 GLY 13 THR 22 -0.40441 11 GLY 13 VAL 53 -0.58460 12 ILE 14 MET 21 -0.41608 13 GLU 15 VAL 20 -0.83857 14 THR 16 GLY 18 -1.25085 15 THR 16 LEU 221 -0.31662 16 GLY 19 ARG 60 -0.66170 17 VAL 20 LYS 59 -0.43248 18 ALA 26 ASN 28 -0.50475 19 PRO 32 ILE 91 -0.38758 20 THR 33 ASP 90 -0.48150 21 LYS 34 PHE 89 -0.47472 22 HIS 35 THR 88 -0.46557 23 SER 36 VAL 87 -0.39891 24 PHE 39 ARG 219 -0.78887 25 THR 41 LEU 220 -0.32294 26 GLU 43 ASN 45 -0.79476 27 GLU 43 PRO 79 -0.45918 28 SER 47 GLY 74 -0.36666 29 ALA 48 LEU 72 -0.44363 30 VAL 49 THR 223 -0.79135 31 SER 50 PHE 70 -0.76764 32 ILE 51 GLN 69 -0.97042 33 HIS 52 GLY 68 -0.60700 34 VAL 53 SER 66 -0.84112 35 LEU 54 LYS 65 -0.54123 36 GLN 55 ASN 64 -0.31218 37 ARG 60 ALA 62 -0.92905 38 ALA 61 ASP 63 -0.86239 39 ILE 85 ALA 101 -0.48690 40 PHE 89 HIS 98 -0.42298 41 ASP 90 LEU 97 -0.65681 42 ILE 91 GLY 95 -0.46440 43 ASP 92 ASP 94 -0.86725 44 GLY 95 LYS 115 -0.30229 45 ILE 96 ILE 114 -0.33861 46 LEU 97 THR 113 -0.55901 47 HIS 98 ILE 112 -0.58504 48 VAL 99 LYS 111 -0.45133 49 SER 100 GLN 110 -0.50272 50 ALA 101 LYS 108 -0.31713 51 LYS 102 GLY 107 -0.50026 52 ASP 103 ASN 105 -0.69737 53 LYS 115 SER 117 -0.89324 54 LEU 120 GLU 124 -0.41319 55 ASN 121 ASP 123 -1.00380 56 ASN 121 GLU 124 -0.51817 57 GLU 122 GLU 124 -1.20290 58 GLU 122 ILE 125 -0.52548 59 ASP 123 ILE 125 -1.24331 60 ASP 123 GLN 126 -0.54939 61 GLU 124 GLN 126 -1.66397 62 GLU 124 LYS 127 -0.69111 63 ILE 125 LYS 127 -1.35018 64 ILE 125 MET 128 -0.39466 65 GLN 126 MET 128 -1.07090 66 GLN 126 VAL 129 -0.57844 67 LYS 127 VAL 129 -1.46050 68 LYS 127 ARG 130 -0.48189 69 MET 128 ARG 130 -0.75226 70 MET 128 ASP 131 -0.40808 71 VAL 129 ASP 131 -1.02655 72 VAL 129 ALA 132 -0.30365 73 ARG 130 ALA 132 -0.65364 74 ARG 130 GLU 133 -0.33539 75 ASP 131 GLU 133 -1.44247 76 ASP 131 ALA 134 -0.43640 77 ALA 132 ALA 134 -0.86861 78 ALA 132 ASN 135 -0.47335 79 GLU 133 ASN 135 -1.09773 80 ASN 135 GLU 137 -1.42900 81 ASN 135 ALA 138 -0.55640 82 ALA 136 ALA 138 -1.06316 83 ALA 136 ASP 139 -0.51225 84 GLU 137 ASP 139 -1.49439 85 GLU 137 ARG 140 -0.57060 86 ALA 138 ARG 140 -1.31429 87 ALA 138 LYS 141 -0.60447 88 ASP 139 LYS 141 -1.22885 89 ASP 139 PHE 142 -0.47636 90 ARG 140 PHE 142 -0.85986 91 ARG 140 GLU 143 -0.51062 92 LYS 141 GLU 143 -1.51880 93 LYS 141 GLU 144 -0.41002 94 PHE 142 GLU 144 -0.83042 95 PHE 142 LEU 145 -0.36346 96 GLU 143 LEU 145 -1.25606 97 GLU 143 VAL 146 -0.37930 98 GLU 144 VAL 146 -0.78717 99 GLU 144 GLN 147 -0.34557 100 LEU 145 GLN 147 -1.00908 101 LEU 145 THR 148 -0.40093 102 VAL 146 THR 148 -0.78330 103 VAL 146 ARG 149 -0.48912 104 GLN 147 ARG 149 -1.24867 105 GLN 147 ASN 150 -0.45490 106 THR 148 ASN 150 -0.90829 107 THR 148 GLN 151 -0.34113 108 ARG 149 GLN 151 -1.33467 109 ARG 149 GLY 152 -0.44541 110 ASN 150 GLY 152 -1.02555 111 ASN 150 ASP 153 -0.35890 112 GLN 151 ASP 153 -1.18772 113 GLN 151 HIS 154 -0.57387 114 GLY 152 HIS 154 -1.74005 115 GLY 152 LEU 155 -0.76898 116 ASP 153 LEU 155 -1.32178 117 ASP 153 LEU 156 -0.58392 118 HIS 154 LEU 156 -1.09255 119 HIS 154 HIS 157 -0.57329 120 LEU 155 HIS 157 -1.03238 121 LEU 155 SER 158 -0.50181 122 LEU 156 SER 158 -0.89940 123 LEU 156 THR 159 -0.47599 124 HIS 157 THR 159 -0.95507 125 SER 158 ARG 160 -0.60793 126 SER 158 LYS 161 -0.40184 127 THR 159 LYS 161 -1.28643 128 THR 159 GLN 162 -0.33465 129 ARG 160 GLN 162 -0.55490 130 LYS 161 VAL 163 -1.25310 131 LYS 161 GLU 164 -0.43463 132 GLN 162 GLU 164 -1.01507 133 GLN 162 GLU 165 -0.41213 134 VAL 163 GLU 165 -1.30817 135 VAL 163 ALA 166 -0.45128 136 GLU 164 ALA 166 -1.07320 137 ALA 166 ASP 168 -0.99117 138 ALA 166 LYS 169 -0.48877 139 GLY 167 LYS 169 -0.68983 140 PRO 171 ASP 173 -1.20483 141 PRO 171 ASP 174 -0.62852 142 ALA 172 ASP 174 -1.36954 143 ALA 172 LYS 175 -0.46804 144 ASP 173 LYS 175 -0.86922 145 ASP 174 THR 176 -0.78848 146 ASP 174 ALA 177 -0.32787 147 LYS 175 ALA 177 -0.90367 148 LYS 175 ILE 178 -0.42460 149 THR 176 ILE 178 -1.02113 150 THR 176 GLU 179 -0.38240 151 ALA 177 GLU 179 -0.92474 152 ALA 177 SER 180 -0.48965 153 ILE 178 SER 180 -1.30402 154 ILE 178 ALA 181 -0.59809 155 GLU 179 ALA 181 -1.08275 156 GLU 179 LEU 182 -0.44618 157 SER 180 LEU 182 -1.05019 158 SER 180 THR 183 -0.44628 159 ALA 181 THR 183 -1.13146 160 ALA 181 ALA 184 -0.50194 161 LEU 182 ALA 184 -1.16526 162 LEU 182 LEU 185 -0.50283 163 THR 183 LEU 185 -1.16083 164 THR 183 GLU 186 -0.44411 165 ALA 184 GLU 186 -1.13288 166 ALA 184 THR 187 -0.58915 167 LEU 185 THR 187 -1.40546 168 LEU 185 ALA 188 -0.59492 169 GLU 186 ALA 188 -1.14635 170 GLU 186 LEU 189 -0.36790 171 THR 187 LEU 189 -1.04207 172 ALA 188 LYS 190 -0.69630 173 ASP 193 ALA 195 -1.04031 174 ASP 193 ALA 196 -0.41442 175 LYS 194 ALA 196 -1.17646 176 LYS 194 ILE 197 -0.57582 177 ALA 195 ILE 197 -1.33517 178 ALA 195 GLU 198 -0.78829 179 ALA 196 GLU 198 -1.36034 180 ALA 196 ALA 199 -0.46519 181 ILE 197 ALA 199 -0.88392 182 ILE 197 LYS 200 -0.46241 183 GLU 198 LYS 200 -1.16775 184 GLU 198 MET 201 -0.39493 185 ALA 199 MET 201 -0.87325 186 ALA 199 GLN 202 -0.39770 187 LYS 200 GLN 202 -1.57010 188 LYS 200 GLU 203 -0.53833 189 MET 201 GLU 203 -1.22469 190 MET 201 LEU 204 -0.55851 191 GLN 202 LEU 204 -1.64749 192 GLN 202 ALA 205 -0.75318 193 GLU 203 ALA 205 -1.33532 194 GLU 203 GLN 206 -0.37964 195 LEU 204 GLN 206 -0.91117 196 LEU 204 VAL 207 -0.35136 197 ALA 205 VAL 207 -0.64644 198 SER 208 LYS 210 -0.94457 199 SER 208 LEU 211 -0.40614 200 GLN 209 LEU 211 -0.89940 201 GLN 209 MET 212 -0.36404 202 LYS 210 MET 212 -1.13661 203 LYS 210 GLU 213 -0.47605 204 LEU 211 GLU 213 -1.32444 205 LEU 211 ILE 214 -0.69715 206 MET 212 ILE 214 -1.28065 207 MET 212 ALA 215 -0.62309 208 GLU 213 ALA 215 -1.07576 Helix 1 121 135 Helix 2 136 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 95 101 116 110 helix 122 136 helix 137 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.354180238929270 1 roznica 0.354297451375446 1 roznica 0.354424481944013 1 roznica 0.354561465551659 1 roznica 0.354708531526079 1 roznica 0.354865801166716 1 roznica 0.355033385377819 1 roznica 0.355211382367335 1 roznica 0.355399875472174 1 roznica 0.355598931141951 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 ASP 44 GLN 46 94 ASP 44 PRO 77 95 ASP 44 ALA 78 96 ASP 44 PRO 79 97 ASN 45 SER 47 98 ASN 45 PRO 77 99 GLN 46 ALA 48 100 SER 47 ASP 73 101 SER 47 GLY 74 102 ALA 48 ASN 71 103 ALA 48 LEU 72 104 ALA 48 ASP 73 105 ALA 48 THR 223 106 VAL 49 PHE 70 107 VAL 49 ASN 71 108 VAL 49 LEU 222 109 VAL 49 THR 223 110 SER 50 GLN 69 111 SER 50 PHE 70 112 SER 50 ASN 71 113 ILE 51 GLY 68 114 ILE 51 GLN 69 115 ILE 51 PHE 70 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 SER 106 180 LYS 102 GLY 107 181 LYS 102 LYS 108 182 ASP 103 ASN 105 183 ASP 103 SER 106 184 LYS 104 SER 106 185 ASN 105 GLY 107 186 ILE 114 ALA 116 187 LYS 115 SER 117 188 ALA 116 SER 118 189 LEU 120 GLU 122 190 LEU 120 ASP 123 191 LEU 120 GLU 124 192 ASN 121 ASP 123 193 ASN 121 GLU 124 194 ASN 121 ILE 125 195 GLU 122 GLU 124 196 GLU 122 ILE 125 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 THR 183 THR 187 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -210.920698784200 VDW energy between peptide-group centers: -394.350192531948 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.54875 2 VAL 7 ASN 28 -0.57621 3 VAL 7 THR 29 -0.59030 4 PRO 9 LYS 27 -0.38855 5 LEU 10 ALA 26 -0.43009 6 LEU 10 GLN 55 -0.50402 7 LEU 10 GLY 56 -0.30503 8 SER 11 ILE 25 -0.75364 9 SER 11 GLN 55 -0.89523 10 LEU 12 THR 23 -0.49253 11 LEU 12 LEU 24 -0.39942 12 LEU 12 LEU 54 -0.68927 13 GLY 13 MET 21 -0.31389 14 GLY 13 THR 22 -0.40506 15 GLY 13 VAL 53 -0.58006 16 ILE 14 MET 21 -0.41701 17 GLU 15 GLY 19 -0.46598 18 GLU 15 VAL 20 -0.83701 19 THR 16 GLY 18 -1.26434 20 THR 16 LEU 221 -0.31313 21 GLY 19 ARG 60 -0.66339 22 VAL 20 LYS 59 -0.43570 23 VAL 20 ARG 60 -0.59605 24 ALA 26 ASN 28 -0.50683 25 PRO 32 ILE 91 -0.38514 26 THR 33 ASP 90 -0.48124 27 LYS 34 THR 88 -0.32892 28 LYS 34 PHE 89 -0.47100 29 HIS 35 THR 88 -0.46317 30 SER 36 VAL 87 -0.39810 31 PHE 39 ARG 219 -0.78706 32 SER 40 LEU 220 -0.32321 33 THR 41 LEU 220 -0.32298 34 GLU 43 ASN 45 -0.78573 35 GLU 43 PRO 79 -0.47497 36 ASP 44 ALA 78 -0.30051 37 SER 47 ASP 73 -0.34753 38 SER 47 GLY 74 -0.36664 39 ALA 48 LEU 72 -0.44616 40 VAL 49 THR 223 -0.79902 41 SER 50 PHE 70 -0.76864 42 ILE 51 GLN 69 -0.97943 43 HIS 52 GLY 68 -0.61399 44 VAL 53 SER 66 -0.84871 45 LEU 54 ASN 64 -0.32133 46 LEU 54 LYS 65 -0.54265 47 GLN 55 ASN 64 -0.31177 48 ARG 60 ALA 62 -0.92678 49 ALA 61 ASP 63 -0.87000 50 ILE 85 ALA 101 -0.48162 51 ILE 85 LYS 102 -0.30214 52 GLU 86 ALA 101 -0.32074 53 PHE 89 HIS 98 -0.42270 54 ASP 90 LEU 97 -0.64972 55 ILE 91 GLY 95 -0.46113 56 ILE 91 ILE 96 -0.43622 57 ASP 92 ASP 94 -0.86435 58 GLY 95 LYS 115 -0.30136 59 ILE 96 ILE 114 -0.33908 60 LEU 97 THR 113 -0.56477 61 HIS 98 ILE 112 -0.58767 62 VAL 99 LYS 111 -0.45317 63 SER 100 GLU 109 -0.37342 64 SER 100 GLN 110 -0.51072 65 ALA 101 LYS 108 -0.31592 66 LYS 102 GLY 107 -0.49723 67 ASP 103 ASN 105 -0.69665 68 LYS 115 SER 117 -0.89546 69 LEU 120 GLU 124 -0.41585 70 ASN 121 ASP 123 -1.01977 71 ASN 121 GLU 124 -0.53194 72 GLU 122 GLU 124 -1.24281 73 GLU 122 ILE 125 -0.53116 74 ASP 123 ILE 125 -1.22861 75 ASP 123 GLN 126 -0.54508 76 GLU 124 GLN 126 -1.66200 77 GLU 124 LYS 127 -0.69196 78 ILE 125 LYS 127 -1.37209 79 ILE 125 MET 128 -0.39494 80 GLN 126 MET 128 -1.07721 81 GLN 126 VAL 129 -0.58380 82 LYS 127 VAL 129 -1.47993 83 LYS 127 ARG 130 -0.48251 84 MET 128 ARG 130 -0.74986 85 MET 128 ASP 131 -0.40458 86 VAL 129 ASP 131 -1.02733 87 ARG 130 ALA 132 -0.63924 88 ARG 130 GLU 133 -0.32965 89 ASP 131 GLU 133 -1.44616 90 ASP 131 ALA 134 -0.44131 91 ALA 132 ALA 134 -0.88503 92 ALA 132 ASN 135 -0.48546 93 GLU 133 ASN 135 -1.12131 94 ASN 135 GLU 137 -1.43360 95 ASN 135 ALA 138 -0.55288 96 ALA 136 ALA 138 -1.05330 97 ALA 136 ASP 139 -0.50980 98 GLU 137 ASP 139 -1.52084 99 GLU 137 ARG 140 -0.57193 100 ALA 138 ARG 140 -1.30050 101 ALA 138 LYS 141 -0.60324 102 ASP 139 LYS 141 -1.23117 103 ASP 139 PHE 142 -0.46973 104 ARG 140 PHE 142 -0.84486 105 ARG 140 GLU 143 -0.51019 106 LYS 141 GLU 143 -1.54013 107 LYS 141 GLU 144 -0.41109 108 PHE 142 GLU 144 -0.82651 109 PHE 142 LEU 145 -0.36604 110 GLU 143 LEU 145 -1.28154 111 GLU 143 VAL 146 -0.38127 112 GLU 144 VAL 146 -0.78079 113 GLU 144 GLN 147 -0.34780 114 LEU 145 GLN 147 -1.01531 115 LEU 145 THR 148 -0.39500 116 VAL 146 THR 148 -0.77107 117 VAL 146 ARG 149 -0.48414 118 GLN 147 ARG 149 -1.24485 119 GLN 147 ASN 150 -0.45507 120 THR 148 ASN 150 -0.92013 121 THR 148 GLN 151 -0.34044 122 ARG 149 GLN 151 -1.35385 123 ARG 149 GLY 152 -0.44819 124 ASN 150 GLY 152 -1.01929 125 ASN 150 ASP 153 -0.35584 126 GLN 151 ASP 153 -1.18420 127 GLN 151 HIS 154 -0.57480 128 GLY 152 HIS 154 -1.73609 129 GLY 152 LEU 155 -0.77688 130 ASP 153 LEU 155 -1.33104 131 ASP 153 LEU 156 -0.59059 132 HIS 154 LEU 156 -1.09434 133 HIS 154 HIS 157 -0.57305 134 LEU 155 HIS 157 -1.02404 135 LEU 155 SER 158 -0.49431 136 LEU 156 SER 158 -0.89051 137 LEU 156 THR 159 -0.47289 138 HIS 157 THR 159 -0.94881 139 SER 158 ARG 160 -0.60268 140 SER 158 LYS 161 -0.40385 141 THR 159 LYS 161 -1.31068 142 THR 159 GLN 162 -0.33878 143 ARG 160 GLN 162 -0.55485 144 LYS 161 VAL 163 -1.26116 145 LYS 161 GLU 164 -0.43410 146 GLN 162 GLU 164 -1.00819 147 GLN 162 GLU 165 -0.40833 148 VAL 163 GLU 165 -1.29906 149 VAL 163 ALA 166 -0.44641 150 GLU 164 ALA 166 -1.08877 151 ALA 166 ASP 168 -1.00062 152 ALA 166 LYS 169 -0.48928 153 GLY 167 LYS 169 -0.68806 154 PRO 171 ASP 173 -1.20496 155 PRO 171 ASP 174 -0.62896 156 ALA 172 ASP 174 -1.37534 157 ALA 172 LYS 175 -0.46890 158 ASP 173 LYS 175 -0.86599 159 ASP 174 THR 176 -0.79431 160 ASP 174 ALA 177 -0.32888 161 LYS 175 ALA 177 -0.90161 162 LYS 175 ILE 178 -0.42621 163 THR 176 ILE 178 -1.02368 164 THR 176 GLU 179 -0.38003 165 ALA 177 GLU 179 -0.91776 166 ALA 177 SER 180 -0.48713 167 ILE 178 SER 180 -1.30638 168 ILE 178 ALA 181 -0.59571 169 GLU 179 ALA 181 -1.07979 170 GLU 179 LEU 182 -0.44864 171 SER 180 LEU 182 -1.06335 172 SER 180 THR 183 -0.44550 173 ALA 181 THR 183 -1.11959 174 ALA 181 ALA 184 -0.49788 175 LEU 182 ALA 184 -1.15634 176 LEU 182 LEU 185 -0.50019 177 THR 183 LEU 185 -1.16174 178 THR 183 GLU 186 -0.44311 179 ALA 184 GLU 186 -1.12918 180 ALA 184 THR 187 -0.59006 181 LEU 185 THR 187 -1.39896 182 LEU 185 ALA 188 -0.59089 183 GLU 186 ALA 188 -1.14343 184 GLU 186 LEU 189 -0.36917 185 THR 187 LEU 189 -1.04170 186 ALA 188 LYS 190 -0.70027 187 ASP 193 ALA 195 -1.02776 188 ASP 193 ALA 196 -0.41166 189 LYS 194 ALA 196 -1.17648 190 LYS 194 ILE 197 -0.57937 191 ALA 195 ILE 197 -1.34356 192 ALA 195 GLU 198 -0.78959 193 ALA 196 GLU 198 -1.35758 194 ALA 196 ALA 199 -0.46735 195 ILE 197 ALA 199 -0.88431 196 ILE 197 LYS 200 -0.46731 197 GLU 198 LYS 200 -1.18669 198 GLU 198 MET 201 -0.39887 199 ALA 199 MET 201 -0.87604 200 ALA 199 GLN 202 -0.39568 201 LYS 200 GLN 202 -1.53632 202 LYS 200 GLU 203 -0.53237 203 MET 201 GLU 203 -1.22271 204 MET 201 LEU 204 -0.55953 205 GLN 202 LEU 204 -1.66065 206 GLN 202 ALA 205 -0.76336 207 GLU 203 ALA 205 -1.34684 208 GLU 203 GLN 206 -0.38051 209 LEU 204 GLN 206 -0.90807 210 LEU 204 VAL 207 -0.35068 211 ALA 205 VAL 207 -0.64589 212 SER 208 LYS 210 -0.94138 213 SER 208 LEU 211 -0.40364 214 GLN 209 LEU 211 -0.89975 215 GLN 209 MET 212 -0.36530 216 LYS 210 MET 212 -1.14276 217 LYS 210 GLU 213 -0.48128 218 LEU 211 GLU 213 -1.33642 219 LEU 211 ILE 214 -0.70170 220 MET 212 ILE 214 -1.28635 221 MET 212 ALA 215 -0.62348 222 GLU 213 ALA 215 -1.06875 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.54875 2 VAL 7 THR 29 -0.59030 3 PRO 9 LYS 27 -0.38855 4 LEU 10 ALA 26 -0.43009 5 LEU 10 GLY 56 -0.30503 6 SER 11 ILE 25 -0.75364 7 SER 11 GLN 55 -0.89523 8 LEU 12 THR 23 -0.49253 9 LEU 12 LEU 54 -0.68927 10 GLY 13 THR 22 -0.40506 11 GLY 13 VAL 53 -0.58006 12 ILE 14 MET 21 -0.41701 13 GLU 15 VAL 20 -0.83701 14 THR 16 GLY 18 -1.26434 15 THR 16 LEU 221 -0.31313 16 GLY 19 ARG 60 -0.66339 17 VAL 20 LYS 59 -0.43570 18 ALA 26 ASN 28 -0.50683 19 PRO 32 ILE 91 -0.38514 20 THR 33 ASP 90 -0.48124 21 LYS 34 PHE 89 -0.47100 22 HIS 35 THR 88 -0.46317 23 SER 36 VAL 87 -0.39810 24 PHE 39 ARG 219 -0.78706 25 SER 40 LEU 220 -0.32321 26 GLU 43 ASN 45 -0.78573 27 GLU 43 PRO 79 -0.47497 28 ASP 44 ALA 78 -0.30051 29 SER 47 GLY 74 -0.36664 30 ALA 48 LEU 72 -0.44616 31 VAL 49 THR 223 -0.79902 32 SER 50 PHE 70 -0.76864 33 ILE 51 GLN 69 -0.97943 34 HIS 52 GLY 68 -0.61399 35 VAL 53 SER 66 -0.84871 36 LEU 54 LYS 65 -0.54265 37 GLN 55 ASN 64 -0.31177 38 ARG 60 ALA 62 -0.92678 39 ALA 61 ASP 63 -0.87000 40 ILE 85 ALA 101 -0.48162 41 PHE 89 HIS 98 -0.42270 42 ASP 90 LEU 97 -0.64972 43 ILE 91 GLY 95 -0.46113 44 ASP 92 ASP 94 -0.86435 45 GLY 95 LYS 115 -0.30136 46 ILE 96 ILE 114 -0.33908 47 LEU 97 THR 113 -0.56477 48 HIS 98 ILE 112 -0.58767 49 VAL 99 LYS 111 -0.45317 50 SER 100 GLN 110 -0.51072 51 ALA 101 LYS 108 -0.31592 52 LYS 102 GLY 107 -0.49723 53 ASP 103 ASN 105 -0.69665 54 LYS 115 SER 117 -0.89546 55 LEU 120 GLU 124 -0.41585 56 ASN 121 ASP 123 -1.01977 57 ASN 121 GLU 124 -0.53194 58 GLU 122 GLU 124 -1.24281 59 GLU 122 ILE 125 -0.53116 60 ASP 123 ILE 125 -1.22861 61 ASP 123 GLN 126 -0.54508 62 GLU 124 GLN 126 -1.66200 63 GLU 124 LYS 127 -0.69196 64 ILE 125 LYS 127 -1.37209 65 ILE 125 MET 128 -0.39494 66 GLN 126 MET 128 -1.07721 67 GLN 126 VAL 129 -0.58380 68 LYS 127 VAL 129 -1.47993 69 LYS 127 ARG 130 -0.48251 70 MET 128 ARG 130 -0.74986 71 MET 128 ASP 131 -0.40458 72 VAL 129 ASP 131 -1.02733 73 ARG 130 ALA 132 -0.63924 74 ARG 130 GLU 133 -0.32965 75 ASP 131 GLU 133 -1.44616 76 ASP 131 ALA 134 -0.44131 77 ALA 132 ALA 134 -0.88503 78 ALA 132 ASN 135 -0.48546 79 GLU 133 ASN 135 -1.12131 80 ASN 135 GLU 137 -1.43360 81 ASN 135 ALA 138 -0.55288 82 ALA 136 ALA 138 -1.05330 83 ALA 136 ASP 139 -0.50980 84 GLU 137 ASP 139 -1.52084 85 GLU 137 ARG 140 -0.57193 86 ALA 138 ARG 140 -1.30050 87 ALA 138 LYS 141 -0.60324 88 ASP 139 LYS 141 -1.23117 89 ASP 139 PHE 142 -0.46973 90 ARG 140 PHE 142 -0.84486 91 ARG 140 GLU 143 -0.51019 92 LYS 141 GLU 143 -1.54013 93 LYS 141 GLU 144 -0.41109 94 PHE 142 GLU 144 -0.82651 95 PHE 142 LEU 145 -0.36604 96 GLU 143 LEU 145 -1.28154 97 GLU 143 VAL 146 -0.38127 98 GLU 144 VAL 146 -0.78079 99 GLU 144 GLN 147 -0.34780 100 LEU 145 GLN 147 -1.01531 101 LEU 145 THR 148 -0.39500 102 VAL 146 THR 148 -0.77107 103 VAL 146 ARG 149 -0.48414 104 GLN 147 ARG 149 -1.24485 105 GLN 147 ASN 150 -0.45507 106 THR 148 ASN 150 -0.92013 107 THR 148 GLN 151 -0.34044 108 ARG 149 GLN 151 -1.35385 109 ARG 149 GLY 152 -0.44819 110 ASN 150 GLY 152 -1.01929 111 ASN 150 ASP 153 -0.35584 112 GLN 151 ASP 153 -1.18420 113 GLN 151 HIS 154 -0.57480 114 GLY 152 HIS 154 -1.73609 115 GLY 152 LEU 155 -0.77688 116 ASP 153 LEU 155 -1.33104 117 ASP 153 LEU 156 -0.59059 118 HIS 154 LEU 156 -1.09434 119 HIS 154 HIS 157 -0.57305 120 LEU 155 HIS 157 -1.02404 121 LEU 155 SER 158 -0.49431 122 LEU 156 SER 158 -0.89051 123 LEU 156 THR 159 -0.47289 124 HIS 157 THR 159 -0.94881 125 SER 158 ARG 160 -0.60268 126 SER 158 LYS 161 -0.40385 127 THR 159 LYS 161 -1.31068 128 THR 159 GLN 162 -0.33878 129 ARG 160 GLN 162 -0.55485 130 LYS 161 VAL 163 -1.26116 131 LYS 161 GLU 164 -0.43410 132 GLN 162 GLU 164 -1.00819 133 GLN 162 GLU 165 -0.40833 134 VAL 163 GLU 165 -1.29906 135 VAL 163 ALA 166 -0.44641 136 GLU 164 ALA 166 -1.08877 137 ALA 166 ASP 168 -1.00062 138 ALA 166 LYS 169 -0.48928 139 GLY 167 LYS 169 -0.68806 140 PRO 171 ASP 173 -1.20496 141 PRO 171 ASP 174 -0.62896 142 ALA 172 ASP 174 -1.37534 143 ALA 172 LYS 175 -0.46890 144 ASP 173 LYS 175 -0.86599 145 ASP 174 THR 176 -0.79431 146 ASP 174 ALA 177 -0.32888 147 LYS 175 ALA 177 -0.90161 148 LYS 175 ILE 178 -0.42621 149 THR 176 ILE 178 -1.02368 150 THR 176 GLU 179 -0.38003 151 ALA 177 GLU 179 -0.91776 152 ALA 177 SER 180 -0.48713 153 ILE 178 SER 180 -1.30638 154 ILE 178 ALA 181 -0.59571 155 GLU 179 ALA 181 -1.07979 156 GLU 179 LEU 182 -0.44864 157 SER 180 LEU 182 -1.06335 158 SER 180 THR 183 -0.44550 159 ALA 181 THR 183 -1.11959 160 ALA 181 ALA 184 -0.49788 161 LEU 182 ALA 184 -1.15634 162 LEU 182 LEU 185 -0.50019 163 THR 183 LEU 185 -1.16174 164 THR 183 GLU 186 -0.44311 165 ALA 184 GLU 186 -1.12918 166 ALA 184 THR 187 -0.59006 167 LEU 185 THR 187 -1.39896 168 LEU 185 ALA 188 -0.59089 169 GLU 186 ALA 188 -1.14343 170 GLU 186 LEU 189 -0.36917 171 THR 187 LEU 189 -1.04170 172 ALA 188 LYS 190 -0.70027 173 ASP 193 ALA 195 -1.02776 174 ASP 193 ALA 196 -0.41166 175 LYS 194 ALA 196 -1.17648 176 LYS 194 ILE 197 -0.57937 177 ALA 195 ILE 197 -1.34356 178 ALA 195 GLU 198 -0.78959 179 ALA 196 GLU 198 -1.35758 180 ALA 196 ALA 199 -0.46735 181 ILE 197 ALA 199 -0.88431 182 ILE 197 LYS 200 -0.46731 183 GLU 198 LYS 200 -1.18669 184 GLU 198 MET 201 -0.39887 185 ALA 199 MET 201 -0.87604 186 ALA 199 GLN 202 -0.39568 187 LYS 200 GLN 202 -1.53632 188 LYS 200 GLU 203 -0.53237 189 MET 201 GLU 203 -1.22271 190 MET 201 LEU 204 -0.55953 191 GLN 202 LEU 204 -1.66065 192 GLN 202 ALA 205 -0.76336 193 GLU 203 ALA 205 -1.34684 194 GLU 203 GLN 206 -0.38051 195 LEU 204 GLN 206 -0.90807 196 LEU 204 VAL 207 -0.35068 197 ALA 205 VAL 207 -0.64589 198 SER 208 LYS 210 -0.94138 199 SER 208 LEU 211 -0.40364 200 GLN 209 LEU 211 -0.89975 201 GLN 209 MET 212 -0.36530 202 LYS 210 MET 212 -1.14276 203 LYS 210 GLU 213 -0.48128 204 LEU 211 GLU 213 -1.33642 205 LEU 211 ILE 214 -0.70170 206 MET 212 ILE 214 -1.28635 207 MET 212 ALA 215 -0.62348 208 GLU 213 ALA 215 -1.06875 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 95 101 116 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.355808642446321 1 roznica 0.356028991290523 1 roznica 0.356259983371578 1 roznica 0.356501601599185 1 roznica 0.356753805227582 1 roznica 0.357016529293610 1 roznica 0.357289684297812 1 roznica 0.357573156151078 1 roznica 0.357866806392513 1 roznica 0.358170472628838 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 GLU 43 87 THR 41 ARG 80 88 THR 41 LEU 220 89 THR 41 LEU 221 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 ASP 44 GLN 46 94 ASP 44 PRO 77 95 ASP 44 ALA 78 96 ASP 44 PRO 79 97 ASN 45 SER 47 98 ASN 45 PRO 77 99 GLN 46 ALA 48 100 SER 47 ASP 73 101 SER 47 GLY 74 102 ALA 48 ASN 71 103 ALA 48 LEU 72 104 ALA 48 ASP 73 105 ALA 48 THR 223 106 VAL 49 PHE 70 107 VAL 49 ASN 71 108 VAL 49 LEU 222 109 VAL 49 THR 223 110 SER 50 GLN 69 111 SER 50 PHE 70 112 SER 50 ASN 71 113 ILE 51 GLY 68 114 ILE 51 GLN 69 115 ILE 51 PHE 70 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 SER 106 180 LYS 102 GLY 107 181 LYS 102 LYS 108 182 ASP 103 ASN 105 183 ASP 103 SER 106 184 LYS 104 SER 106 185 ASN 105 GLY 107 186 ILE 114 ALA 116 187 LYS 115 SER 117 188 ALA 116 SER 118 189 LEU 120 GLU 122 190 LEU 120 ASP 123 191 LEU 120 GLU 124 192 ASN 121 ASP 123 193 ASN 121 GLU 124 194 ASN 121 ILE 125 195 GLU 122 GLU 124 196 GLU 122 ILE 125 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 THR 183 THR 187 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLN 202 GLN 206 371 GLU 203 ALA 205 372 GLU 203 GLN 206 373 LEU 204 GLN 206 374 LEU 204 VAL 207 375 ALA 205 VAL 207 376 ALA 205 SER 208 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.231603867984 VDW energy between peptide-group centers: -393.637030434302 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.54736 2 VAL 7 ASN 28 -0.57471 3 VAL 7 THR 29 -0.59407 4 PRO 9 LYS 27 -0.38469 5 LEU 10 ALA 26 -0.42786 6 LEU 10 GLN 55 -0.50620 7 LEU 10 GLY 56 -0.30360 8 SER 11 ILE 25 -0.74938 9 SER 11 GLN 55 -0.88817 10 LEU 12 THR 23 -0.49339 11 LEU 12 LEU 24 -0.39925 12 LEU 12 LEU 54 -0.68917 13 GLY 13 MET 21 -0.31755 14 GLY 13 THR 22 -0.40786 15 GLY 13 VAL 53 -0.57489 16 ILE 14 MET 21 -0.41927 17 GLU 15 GLY 19 -0.46489 18 GLU 15 VAL 20 -0.83337 19 THR 16 GLY 18 -1.27695 20 THR 16 LEU 221 -0.30963 21 GLY 19 ARG 60 -0.66565 22 VAL 20 LYS 59 -0.43990 23 VAL 20 ARG 60 -0.59954 24 ALA 26 ASN 28 -0.51079 25 PRO 32 ILE 91 -0.38227 26 THR 33 ASP 90 -0.48156 27 LYS 34 THR 88 -0.32682 28 LYS 34 PHE 89 -0.46699 29 HIS 35 THR 88 -0.46009 30 SER 36 VAL 87 -0.39685 31 PHE 39 ARG 219 -0.78605 32 SER 40 LEU 220 -0.32476 33 THR 41 LEU 220 -0.32453 34 GLU 43 ASN 45 -0.77246 35 GLU 43 PRO 79 -0.49905 36 ASP 44 ALA 78 -0.30205 37 SER 47 ASP 73 -0.34345 38 SER 47 GLY 74 -0.36633 39 ALA 48 LEU 72 -0.44780 40 VAL 49 THR 223 -0.80708 41 SER 50 PHE 70 -0.76827 42 ILE 51 GLN 69 -0.98659 43 HIS 52 GLY 68 -0.62080 44 VAL 53 SER 66 -0.85517 45 LEU 54 ASN 64 -0.31997 46 LEU 54 LYS 65 -0.54388 47 GLN 55 ASN 64 -0.31197 48 ARG 60 ALA 62 -0.92736 49 ALA 61 ASP 63 -0.87394 50 ILE 85 ALA 101 -0.47469 51 ILE 85 LYS 102 -0.30229 52 GLU 86 ALA 101 -0.32407 53 PHE 89 HIS 98 -0.42308 54 ASP 90 LEU 97 -0.64241 55 ILE 91 GLY 95 -0.45862 56 ILE 91 ILE 96 -0.43832 57 ASP 92 ASP 94 -0.86165 58 ILE 96 ILE 114 -0.33953 59 LEU 97 THR 113 -0.57028 60 HIS 98 ILE 112 -0.59092 61 VAL 99 LYS 111 -0.45518 62 SER 100 GLU 109 -0.37503 63 SER 100 GLN 110 -0.51998 64 ALA 101 LYS 108 -0.31470 65 LYS 102 GLY 107 -0.49264 66 ASP 103 ASN 105 -0.69662 67 LYS 115 SER 117 -0.89454 68 LEU 120 GLU 124 -0.41991 69 ASN 121 ASP 123 -1.03931 70 ASN 121 GLU 124 -0.55300 71 GLU 122 GLU 124 -1.30512 72 GLU 122 ILE 125 -0.53936 73 ASP 123 ILE 125 -1.20522 74 ASP 123 GLN 126 -0.53708 75 GLU 124 GLN 126 -1.64890 76 GLU 124 LYS 127 -0.69236 77 ILE 125 LYS 127 -1.41003 78 ILE 125 MET 128 -0.39692 79 GLN 126 MET 128 -1.09526 80 GLN 126 VAL 129 -0.59244 81 LYS 127 VAL 129 -1.49710 82 LYS 127 ARG 130 -0.48163 83 MET 128 ARG 130 -0.74551 84 MET 128 ASP 131 -0.40041 85 VAL 129 ASP 131 -1.03093 86 ARG 130 ALA 132 -0.62004 87 ARG 130 GLU 133 -0.32116 88 ASP 131 GLU 133 -1.44549 89 ASP 131 ALA 134 -0.44554 90 ALA 132 ALA 134 -0.89941 91 ALA 132 ASN 135 -0.50360 92 GLU 133 ASN 135 -1.16876 93 ASN 135 GLU 137 -1.42324 94 ASN 135 ALA 138 -0.54679 95 ALA 136 ALA 138 -1.04844 96 ALA 136 ASP 139 -0.51011 97 GLU 137 ASP 139 -1.56359 98 GLU 137 ARG 140 -0.57738 99 ALA 138 ARG 140 -1.28284 100 ALA 138 LYS 141 -0.60291 101 ASP 139 LYS 141 -1.23287 102 ASP 139 PHE 142 -0.45936 103 ARG 140 PHE 142 -0.82382 104 ARG 140 GLU 143 -0.50747 105 LYS 141 GLU 143 -1.55428 106 LYS 141 GLU 144 -0.41202 107 PHE 142 GLU 144 -0.82641 108 PHE 142 LEU 145 -0.36922 109 GLU 143 LEU 145 -1.31521 110 GLU 143 VAL 146 -0.38502 111 GLU 144 VAL 146 -0.77312 112 GLU 144 GLN 147 -0.35009 113 LEU 145 GLN 147 -1.02494 114 LEU 145 THR 148 -0.38843 115 VAL 146 THR 148 -0.75507 116 VAL 146 ARG 149 -0.47842 117 GLN 147 ARG 149 -1.24238 118 GLN 147 ASN 150 -0.45453 119 THR 148 ASN 150 -0.92731 120 THR 148 GLN 151 -0.33964 121 ARG 149 GLN 151 -1.37805 122 ARG 149 GLY 152 -0.45270 123 ASN 150 GLY 152 -1.01572 124 ASN 150 ASP 153 -0.35279 125 GLN 151 ASP 153 -1.17531 126 GLN 151 HIS 154 -0.57459 127 GLY 152 HIS 154 -1.73316 128 GLY 152 LEU 155 -0.78374 129 ASP 153 LEU 155 -1.33948 130 ASP 153 LEU 156 -0.59793 131 HIS 154 LEU 156 -1.09890 132 HIS 154 HIS 157 -0.57263 133 LEU 155 HIS 157 -1.01565 134 LEU 155 SER 158 -0.48750 135 LEU 156 SER 158 -0.88485 136 LEU 156 THR 159 -0.47182 137 HIS 157 THR 159 -0.94494 138 SER 158 ARG 160 -0.59221 139 SER 158 LYS 161 -0.40314 140 THR 159 LYS 161 -1.33301 141 THR 159 GLN 162 -0.34258 142 ARG 160 GLN 162 -0.55598 143 LYS 161 VAL 163 -1.27709 144 LYS 161 GLU 164 -0.43473 145 GLN 162 GLU 164 -0.99849 146 GLN 162 GLU 165 -0.40267 147 VAL 163 GLU 165 -1.28760 148 VAL 163 ALA 166 -0.44255 149 GLU 164 ALA 166 -1.11493 150 ALA 166 ASP 168 -1.00697 151 ALA 166 LYS 169 -0.48811 152 GLY 167 LYS 169 -0.68615 153 PRO 171 ASP 173 -1.20391 154 PRO 171 ASP 174 -0.62894 155 ALA 172 ASP 174 -1.37866 156 ALA 172 LYS 175 -0.46856 157 ASP 173 LYS 175 -0.86192 158 ASP 174 THR 176 -0.80108 159 ASP 174 ALA 177 -0.32938 160 LYS 175 ALA 177 -0.90073 161 LYS 175 ILE 178 -0.42792 162 THR 176 ILE 178 -1.02429 163 THR 176 GLU 179 -0.37834 164 ALA 177 GLU 179 -0.91841 165 ALA 177 SER 180 -0.48598 166 ILE 178 SER 180 -1.30586 167 ILE 178 ALA 181 -0.59454 168 GLU 179 ALA 181 -1.08284 169 GLU 179 LEU 182 -0.45060 170 SER 180 LEU 182 -1.07749 171 SER 180 THR 183 -0.44504 172 ALA 181 THR 183 -1.10904 173 ALA 181 ALA 184 -0.49370 174 LEU 182 ALA 184 -1.15075 175 LEU 182 LEU 185 -0.49767 176 THR 183 LEU 185 -1.15924 177 THR 183 GLU 186 -0.44252 178 ALA 184 GLU 186 -1.12843 179 ALA 184 THR 187 -0.59091 180 LEU 185 THR 187 -1.39120 181 LEU 185 ALA 188 -0.58765 182 GLU 186 ALA 188 -1.14027 183 GLU 186 LEU 189 -0.37081 184 THR 187 LEU 189 -1.04277 185 ALA 188 LYS 190 -0.70231 186 ASP 193 ALA 195 -1.01580 187 ASP 193 ALA 196 -0.40875 188 LYS 194 ALA 196 -1.17412 189 LYS 194 ILE 197 -0.58299 190 ALA 195 ILE 197 -1.35129 191 ALA 195 GLU 198 -0.79221 192 ALA 196 GLU 198 -1.35700 193 ALA 196 ALA 199 -0.46978 194 ILE 197 ALA 199 -0.88271 195 ILE 197 LYS 200 -0.47111 196 GLU 198 LYS 200 -1.20382 197 GLU 198 MET 201 -0.40180 198 ALA 199 MET 201 -0.87489 199 ALA 199 GLN 202 -0.39438 200 LYS 200 GLN 202 -1.51347 201 LYS 200 GLU 203 -0.52763 202 MET 201 GLU 203 -1.21677 203 MET 201 LEU 204 -0.56012 204 GLN 202 LEU 204 -1.66586 205 GLN 202 ALA 205 -0.77306 206 GLU 203 ALA 205 -1.36272 207 GLU 203 GLN 206 -0.38171 208 LEU 204 GLN 206 -0.90266 209 LEU 204 VAL 207 -0.34995 210 ALA 205 VAL 207 -0.64483 211 SER 208 LYS 210 -0.94108 212 SER 208 LEU 211 -0.40187 213 GLN 209 LEU 211 -0.89802 214 GLN 209 MET 212 -0.36663 215 LYS 210 MET 212 -1.15394 216 LYS 210 GLU 213 -0.48669 217 LEU 211 GLU 213 -1.34522 218 LEU 211 ILE 214 -0.70783 219 MET 212 ILE 214 -1.29371 220 MET 212 ALA 215 -0.62379 221 GLU 213 ALA 215 -1.06122 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.54736 2 VAL 7 THR 29 -0.59407 3 PRO 9 LYS 27 -0.38469 4 LEU 10 ALA 26 -0.42786 5 LEU 10 GLY 56 -0.30360 6 SER 11 ILE 25 -0.74938 7 SER 11 GLN 55 -0.88817 8 LEU 12 THR 23 -0.49339 9 LEU 12 LEU 54 -0.68917 10 GLY 13 THR 22 -0.40786 11 GLY 13 VAL 53 -0.57489 12 ILE 14 MET 21 -0.41927 13 GLU 15 VAL 20 -0.83337 14 THR 16 GLY 18 -1.27695 15 THR 16 LEU 221 -0.30963 16 GLY 19 ARG 60 -0.66565 17 VAL 20 LYS 59 -0.43990 18 ALA 26 ASN 28 -0.51079 19 PRO 32 ILE 91 -0.38227 20 THR 33 ASP 90 -0.48156 21 LYS 34 PHE 89 -0.46699 22 HIS 35 THR 88 -0.46009 23 SER 36 VAL 87 -0.39685 24 PHE 39 ARG 219 -0.78605 25 SER 40 LEU 220 -0.32476 26 GLU 43 ASN 45 -0.77246 27 GLU 43 PRO 79 -0.49905 28 ASP 44 ALA 78 -0.30205 29 SER 47 GLY 74 -0.36633 30 ALA 48 LEU 72 -0.44780 31 VAL 49 THR 223 -0.80708 32 SER 50 PHE 70 -0.76827 33 ILE 51 GLN 69 -0.98659 34 HIS 52 GLY 68 -0.62080 35 VAL 53 SER 66 -0.85517 36 LEU 54 LYS 65 -0.54388 37 GLN 55 ASN 64 -0.31197 38 ARG 60 ALA 62 -0.92736 39 ALA 61 ASP 63 -0.87394 40 ILE 85 ALA 101 -0.47469 41 PHE 89 HIS 98 -0.42308 42 ASP 90 LEU 97 -0.64241 43 ILE 91 GLY 95 -0.45862 44 ASP 92 ASP 94 -0.86165 45 ILE 96 ILE 114 -0.33953 46 LEU 97 THR 113 -0.57028 47 HIS 98 ILE 112 -0.59092 48 VAL 99 LYS 111 -0.45518 49 SER 100 GLN 110 -0.51998 50 ALA 101 LYS 108 -0.31470 51 LYS 102 GLY 107 -0.49264 52 ASP 103 ASN 105 -0.69662 53 LYS 115 SER 117 -0.89454 54 LEU 120 GLU 124 -0.41991 55 ASN 121 ASP 123 -1.03931 56 ASN 121 GLU 124 -0.55300 57 GLU 122 GLU 124 -1.30512 58 GLU 122 ILE 125 -0.53936 59 ASP 123 ILE 125 -1.20522 60 ASP 123 GLN 126 -0.53708 61 GLU 124 GLN 126 -1.64890 62 GLU 124 LYS 127 -0.69236 63 ILE 125 LYS 127 -1.41003 64 ILE 125 MET 128 -0.39692 65 GLN 126 MET 128 -1.09526 66 GLN 126 VAL 129 -0.59244 67 LYS 127 VAL 129 -1.49710 68 LYS 127 ARG 130 -0.48163 69 MET 128 ARG 130 -0.74551 70 MET 128 ASP 131 -0.40041 71 VAL 129 ASP 131 -1.03093 72 ARG 130 ALA 132 -0.62004 73 ARG 130 GLU 133 -0.32116 74 ASP 131 GLU 133 -1.44549 75 ASP 131 ALA 134 -0.44554 76 ALA 132 ALA 134 -0.89941 77 ALA 132 ASN 135 -0.50360 78 GLU 133 ASN 135 -1.16876 79 ASN 135 GLU 137 -1.42324 80 ASN 135 ALA 138 -0.54679 81 ALA 136 ALA 138 -1.04844 82 ALA 136 ASP 139 -0.51011 83 GLU 137 ASP 139 -1.56359 84 GLU 137 ARG 140 -0.57738 85 ALA 138 ARG 140 -1.28284 86 ALA 138 LYS 141 -0.60291 87 ASP 139 LYS 141 -1.23287 88 ASP 139 PHE 142 -0.45936 89 ARG 140 PHE 142 -0.82382 90 ARG 140 GLU 143 -0.50747 91 LYS 141 GLU 143 -1.55428 92 LYS 141 GLU 144 -0.41202 93 PHE 142 GLU 144 -0.82641 94 PHE 142 LEU 145 -0.36922 95 GLU 143 LEU 145 -1.31521 96 GLU 143 VAL 146 -0.38502 97 GLU 144 VAL 146 -0.77312 98 GLU 144 GLN 147 -0.35009 99 LEU 145 GLN 147 -1.02494 100 LEU 145 THR 148 -0.38843 101 VAL 146 THR 148 -0.75507 102 VAL 146 ARG 149 -0.47842 103 GLN 147 ARG 149 -1.24238 104 GLN 147 ASN 150 -0.45453 105 THR 148 ASN 150 -0.92731 106 THR 148 GLN 151 -0.33964 107 ARG 149 GLN 151 -1.37805 108 ARG 149 GLY 152 -0.45270 109 ASN 150 GLY 152 -1.01572 110 ASN 150 ASP 153 -0.35279 111 GLN 151 ASP 153 -1.17531 112 GLN 151 HIS 154 -0.57459 113 GLY 152 HIS 154 -1.73316 114 GLY 152 LEU 155 -0.78374 115 ASP 153 LEU 155 -1.33948 116 ASP 153 LEU 156 -0.59793 117 HIS 154 LEU 156 -1.09890 118 HIS 154 HIS 157 -0.57263 119 LEU 155 HIS 157 -1.01565 120 LEU 155 SER 158 -0.48750 121 LEU 156 SER 158 -0.88485 122 LEU 156 THR 159 -0.47182 123 HIS 157 THR 159 -0.94494 124 SER 158 ARG 160 -0.59221 125 SER 158 LYS 161 -0.40314 126 THR 159 LYS 161 -1.33301 127 THR 159 GLN 162 -0.34258 128 ARG 160 GLN 162 -0.55598 129 LYS 161 VAL 163 -1.27709 130 LYS 161 GLU 164 -0.43473 131 GLN 162 GLU 164 -0.99849 132 GLN 162 GLU 165 -0.40267 133 VAL 163 GLU 165 -1.28760 134 VAL 163 ALA 166 -0.44255 135 GLU 164 ALA 166 -1.11493 136 ALA 166 ASP 168 -1.00697 137 ALA 166 LYS 169 -0.48811 138 GLY 167 LYS 169 -0.68615 139 PRO 171 ASP 173 -1.20391 140 PRO 171 ASP 174 -0.62894 141 ALA 172 ASP 174 -1.37866 142 ALA 172 LYS 175 -0.46856 143 ASP 173 LYS 175 -0.86192 144 ASP 174 THR 176 -0.80108 145 ASP 174 ALA 177 -0.32938 146 LYS 175 ALA 177 -0.90073 147 LYS 175 ILE 178 -0.42792 148 THR 176 ILE 178 -1.02429 149 THR 176 GLU 179 -0.37834 150 ALA 177 GLU 179 -0.91841 151 ALA 177 SER 180 -0.48598 152 ILE 178 SER 180 -1.30586 153 ILE 178 ALA 181 -0.59454 154 GLU 179 ALA 181 -1.08284 155 GLU 179 LEU 182 -0.45060 156 SER 180 LEU 182 -1.07749 157 SER 180 THR 183 -0.44504 158 ALA 181 THR 183 -1.10904 159 ALA 181 ALA 184 -0.49370 160 LEU 182 ALA 184 -1.15075 161 LEU 182 LEU 185 -0.49767 162 THR 183 LEU 185 -1.15924 163 THR 183 GLU 186 -0.44252 164 ALA 184 GLU 186 -1.12843 165 ALA 184 THR 187 -0.59091 166 LEU 185 THR 187 -1.39120 167 LEU 185 ALA 188 -0.58765 168 GLU 186 ALA 188 -1.14027 169 GLU 186 LEU 189 -0.37081 170 THR 187 LEU 189 -1.04277 171 ALA 188 LYS 190 -0.70231 172 ASP 193 ALA 195 -1.01580 173 ASP 193 ALA 196 -0.40875 174 LYS 194 ALA 196 -1.17412 175 LYS 194 ILE 197 -0.58299 176 ALA 195 ILE 197 -1.35129 177 ALA 195 GLU 198 -0.79221 178 ALA 196 GLU 198 -1.35700 179 ALA 196 ALA 199 -0.46978 180 ILE 197 ALA 199 -0.88271 181 ILE 197 LYS 200 -0.47111 182 GLU 198 LYS 200 -1.20382 183 GLU 198 MET 201 -0.40180 184 ALA 199 MET 201 -0.87489 185 ALA 199 GLN 202 -0.39438 186 LYS 200 GLN 202 -1.51347 187 LYS 200 GLU 203 -0.52763 188 MET 201 GLU 203 -1.21677 189 MET 201 LEU 204 -0.56012 190 GLN 202 LEU 204 -1.66586 191 GLN 202 ALA 205 -0.77306 192 GLU 203 ALA 205 -1.36272 193 GLU 203 GLN 206 -0.38171 194 LEU 204 GLN 206 -0.90266 195 LEU 204 VAL 207 -0.34995 196 ALA 205 VAL 207 -0.64483 197 SER 208 LYS 210 -0.94108 198 SER 208 LEU 211 -0.40187 199 GLN 209 LEU 211 -0.89802 200 GLN 209 MET 212 -0.36663 201 LYS 210 MET 212 -1.15394 202 LYS 210 GLU 213 -0.48669 203 LEU 211 GLU 213 -1.34522 204 LEU 211 ILE 214 -0.70783 205 MET 212 ILE 214 -1.29371 206 MET 212 ALA 215 -0.62379 207 GLU 213 ALA 215 -1.06122 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.358484013839645 1 roznica 0.358807177198850 1 roznica 0.359139733368909 1 roznica 0.359481432924073 1 roznica 0.359832007723458 1 roznica 0.360191172362875 1 roznica 0.360558625719441 1 roznica 0.360934052563303 1 roznica 0.361317125167978 1 roznica 0.361707504937872 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 ASP 44 GLN 46 95 ASP 44 PRO 77 96 ASP 44 ALA 78 97 ASP 44 PRO 79 98 ASN 45 SER 47 99 ASN 45 PRO 77 100 GLN 46 ALA 48 101 SER 47 ASP 73 102 SER 47 GLY 74 103 ALA 48 ASN 71 104 ALA 48 LEU 72 105 ALA 48 ASP 73 106 ALA 48 THR 223 107 VAL 49 PHE 70 108 VAL 49 ASN 71 109 VAL 49 LEU 222 110 VAL 49 THR 223 111 SER 50 GLN 69 112 SER 50 PHE 70 113 ILE 51 GLY 68 114 ILE 51 GLN 69 115 ILE 51 PHE 70 116 HIS 52 SER 66 117 HIS 52 LEU 67 118 HIS 52 GLY 68 119 HIS 52 GLN 69 120 VAL 53 LYS 65 121 VAL 53 SER 66 122 VAL 53 LEU 67 123 LEU 54 ASN 64 124 LEU 54 LYS 65 125 LEU 54 SER 66 126 GLN 55 ASN 64 127 GLY 56 ARG 58 128 GLU 57 LYS 59 129 ARG 58 ARG 60 130 LYS 59 ALA 61 131 ARG 60 ALA 62 132 ARG 60 ASP 63 133 ALA 61 ASP 63 134 ALA 62 ASN 64 135 LYS 65 LEU 67 136 SER 66 GLY 68 137 ILE 75 PRO 77 138 ALA 78 ARG 80 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 SER 106 180 LYS 102 GLY 107 181 LYS 102 LYS 108 182 ASP 103 ASN 105 183 ASP 103 SER 106 184 LYS 104 SER 106 185 ASN 105 GLY 107 186 ILE 114 ALA 116 187 LYS 115 SER 117 188 ALA 116 SER 118 189 LEU 120 GLU 122 190 LEU 120 ASP 123 191 LEU 120 GLU 124 192 ASN 121 ASP 123 193 ASN 121 GLU 124 194 ASN 121 ILE 125 195 GLU 122 GLU 124 196 GLU 122 ILE 125 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 THR 183 THR 187 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLN 202 GLN 206 371 GLU 203 ALA 205 372 GLU 203 GLN 206 373 LEU 204 GLN 206 374 LEU 204 VAL 207 375 ALA 205 VAL 207 376 ALA 205 SER 208 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.563150792175 VDW energy between peptide-group centers: -392.818677676777 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.54500 2 VAL 7 ASN 28 -0.57324 3 VAL 7 THR 29 -0.59711 4 PRO 9 LYS 27 -0.38094 5 LEU 10 ALA 26 -0.42589 6 LEU 10 GLN 55 -0.50656 7 LEU 10 GLY 56 -0.30208 8 SER 11 ILE 25 -0.74481 9 SER 11 GLN 55 -0.88177 10 LEU 12 THR 23 -0.49416 11 LEU 12 LEU 24 -0.39843 12 LEU 12 LEU 54 -0.68798 13 GLY 13 MET 21 -0.32219 14 GLY 13 THR 22 -0.41290 15 GLY 13 VAL 53 -0.57025 16 ILE 14 MET 21 -0.42269 17 GLU 15 GLY 19 -0.46299 18 GLU 15 VAL 20 -0.82862 19 THR 16 GLY 18 -1.28589 20 THR 16 LEU 221 -0.30665 21 GLY 19 ARG 60 -0.66643 22 VAL 20 LYS 59 -0.44431 23 VAL 20 ARG 60 -0.60054 24 ALA 26 ASN 28 -0.51542 25 PRO 32 ILE 91 -0.37910 26 THR 33 ASP 90 -0.48210 27 LYS 34 THR 88 -0.32446 28 LYS 34 PHE 89 -0.46302 29 HIS 35 THR 88 -0.45646 30 SER 36 VAL 87 -0.39547 31 PHE 39 ARG 219 -0.78541 32 SER 40 LEU 220 -0.32669 33 THR 41 ARG 80 -0.30107 34 THR 41 LEU 220 -0.32738 35 GLU 43 ASN 45 -0.75796 36 GLU 43 PRO 79 -0.52975 37 ASP 44 ALA 78 -0.30379 38 SER 47 ASP 73 -0.33961 39 SER 47 GLY 74 -0.36551 40 ALA 48 LEU 72 -0.44884 41 VAL 49 THR 223 -0.81453 42 SER 50 PHE 70 -0.76708 43 ILE 51 GLN 69 -0.99224 44 HIS 52 GLY 68 -0.62714 45 VAL 53 SER 66 -0.86018 46 LEU 54 ASN 64 -0.31959 47 LEU 54 LYS 65 -0.54428 48 GLN 55 ASN 64 -0.31287 49 ARG 60 ALA 62 -0.93126 50 ALA 61 ASP 63 -0.87442 51 ILE 85 ALA 101 -0.46766 52 ILE 85 LYS 102 -0.30282 53 GLU 86 ALA 101 -0.32690 54 PHE 89 HIS 98 -0.42349 55 ASP 90 LEU 97 -0.63535 56 ILE 91 GLY 95 -0.45706 57 ILE 91 ILE 96 -0.44038 58 ASP 92 ASP 94 -0.85974 59 ILE 96 ILE 114 -0.33986 60 LEU 97 THR 113 -0.57570 61 HIS 98 ILE 112 -0.59418 62 VAL 99 LYS 111 -0.45779 63 SER 100 GLU 109 -0.37715 64 SER 100 GLN 110 -0.52972 65 ALA 101 LYS 108 -0.31378 66 LYS 102 GLY 107 -0.48711 67 ASP 103 ASN 105 -0.69857 68 LYS 115 SER 117 -0.89180 69 LEU 120 GLU 124 -0.42483 70 ASN 121 ASP 123 -1.05978 71 ASN 121 GLU 124 -0.58019 72 GLU 122 GLU 124 -1.38627 73 GLU 122 ILE 125 -0.54959 74 ASP 123 ILE 125 -1.17571 75 ASP 123 GLN 126 -0.52634 76 GLU 124 GLN 126 -1.62489 77 GLU 124 LYS 127 -0.69267 78 ILE 125 LYS 127 -1.45899 79 ILE 125 MET 128 -0.40009 80 GLN 126 MET 128 -1.12240 81 GLN 126 VAL 129 -0.60289 82 LYS 127 VAL 129 -1.50317 83 LYS 127 ARG 130 -0.47866 84 MET 128 ARG 130 -0.73936 85 MET 128 ASP 131 -0.39647 86 VAL 129 ASP 131 -1.03638 87 ARG 130 ALA 132 -0.59866 88 ARG 130 GLU 133 -0.31064 89 ASP 131 GLU 133 -1.43252 90 ASP 131 ALA 134 -0.44781 91 ALA 132 ALA 134 -0.90947 92 ALA 132 ASN 135 -0.52766 93 GLU 133 ASN 135 -1.24176 94 ASN 135 GLU 137 -1.39352 95 ASN 135 ALA 138 -0.53768 96 ALA 136 ALA 138 -1.04760 97 ALA 136 ASP 139 -0.51244 98 GLU 137 ASP 139 -1.61978 99 GLU 137 ARG 140 -0.58614 100 ALA 138 ARG 140 -1.26285 101 ALA 138 LYS 141 -0.60314 102 ASP 139 LYS 141 -1.23289 103 ASP 139 PHE 142 -0.44670 104 ARG 140 PHE 142 -0.80037 105 ARG 140 GLU 143 -0.50285 106 LYS 141 GLU 143 -1.55699 107 LYS 141 GLU 144 -0.41267 108 PHE 142 GLU 144 -0.83024 109 PHE 142 LEU 145 -0.37249 110 GLU 143 LEU 145 -1.35377 111 GLU 143 VAL 146 -0.39030 112 GLU 144 VAL 146 -0.76567 113 GLU 144 GLN 147 -0.35223 114 LEU 145 GLN 147 -1.03668 115 LEU 145 THR 148 -0.38171 116 VAL 146 THR 148 -0.73775 117 VAL 146 ARG 149 -0.47235 118 GLN 147 ARG 149 -1.23989 119 GLN 147 ASN 150 -0.45329 120 THR 148 ASN 150 -0.92888 121 THR 148 GLN 151 -0.33880 122 ARG 149 GLN 151 -1.40629 123 ARG 149 GLY 152 -0.45844 124 ASN 150 GLY 152 -1.01351 125 ASN 150 ASP 153 -0.34980 126 GLN 151 ASP 153 -1.16219 127 GLN 151 HIS 154 -0.57347 128 GLY 152 HIS 154 -1.73465 129 GLY 152 LEU 155 -0.78982 130 ASP 153 LEU 155 -1.34735 131 ASP 153 LEU 156 -0.60583 132 HIS 154 LEU 156 -1.10692 133 HIS 154 HIS 157 -0.57217 134 LEU 155 HIS 157 -1.00830 135 LEU 155 SER 158 -0.48143 136 LEU 156 SER 158 -0.88168 137 LEU 156 THR 159 -0.47245 138 HIS 157 THR 159 -0.94275 139 SER 158 ARG 160 -0.57866 140 SER 158 LYS 161 -0.39983 141 THR 159 LYS 161 -1.34799 142 THR 159 GLN 162 -0.34580 143 ARG 160 GLN 162 -0.55790 144 LYS 161 VAL 163 -1.30182 145 LYS 161 GLU 164 -0.43677 146 GLN 162 GLU 164 -0.98489 147 GLN 162 GLU 165 -0.39561 148 VAL 163 GLU 165 -1.27394 149 VAL 163 ALA 166 -0.43974 150 GLU 164 ALA 166 -1.14762 151 ALA 166 ASP 168 -1.00983 152 ALA 166 LYS 169 -0.48627 153 GLY 167 LYS 169 -0.68488 154 PRO 171 ASP 173 -1.20077 155 PRO 171 ASP 174 -0.62816 156 ALA 172 ASP 174 -1.37832 157 ALA 172 LYS 175 -0.46719 158 ASP 173 LYS 175 -0.85822 159 ASP 174 THR 176 -0.80745 160 ASP 174 ALA 177 -0.32943 161 LYS 175 ALA 177 -0.90123 162 LYS 175 ILE 178 -0.42972 163 THR 176 ILE 178 -1.02390 164 THR 176 GLU 179 -0.37739 165 ALA 177 GLU 179 -0.92582 166 ALA 177 SER 180 -0.48609 167 ILE 178 SER 180 -1.30243 168 ILE 178 ALA 181 -0.59422 169 GLU 179 ALA 181 -1.09060 170 GLU 179 LEU 182 -0.45185 171 SER 180 LEU 182 -1.09083 172 SER 180 THR 183 -0.44502 173 ALA 181 THR 183 -1.10041 174 ALA 181 ALA 184 -0.48957 175 LEU 182 ALA 184 -1.14780 176 LEU 182 LEU 185 -0.49513 177 THR 183 LEU 185 -1.15262 178 THR 183 GLU 186 -0.44232 179 ALA 184 GLU 186 -1.13111 180 ALA 184 THR 187 -0.59170 181 LEU 185 THR 187 -1.38341 182 LEU 185 ALA 188 -0.58530 183 GLU 186 ALA 188 -1.13582 184 GLU 186 LEU 189 -0.37252 185 THR 187 LEU 189 -1.04642 186 ALA 188 LYS 190 -0.70247 187 ASP 193 ALA 195 -1.00612 188 ASP 193 ALA 196 -0.40594 189 LYS 194 ALA 196 -1.16906 190 LYS 194 ILE 197 -0.58617 191 ALA 195 ILE 197 -1.35749 192 ALA 195 GLU 198 -0.79641 193 ALA 196 GLU 198 -1.35906 194 ALA 196 ALA 199 -0.47263 195 ILE 197 ALA 199 -0.88021 196 ILE 197 LYS 200 -0.47346 197 GLU 198 LYS 200 -1.21493 198 GLU 198 MET 201 -0.40349 199 ALA 199 MET 201 -0.87210 200 ALA 199 GLN 202 -0.39378 201 LYS 200 GLN 202 -1.50336 202 LYS 200 GLU 203 -0.52452 203 MET 201 GLU 203 -1.20767 204 MET 201 LEU 204 -0.56022 205 GLN 202 LEU 204 -1.66419 206 GLN 202 ALA 205 -0.78158 207 GLU 203 ALA 205 -1.38046 208 GLU 203 GLN 206 -0.38337 209 LEU 204 GLN 206 -0.89568 210 LEU 204 VAL 207 -0.34902 211 ALA 205 VAL 207 -0.64340 212 SER 208 LYS 210 -0.94411 213 SER 208 LEU 211 -0.40110 214 GLN 209 LEU 211 -0.89401 215 GLN 209 MET 212 -0.36786 216 LYS 210 MET 212 -1.16919 217 LYS 210 GLU 213 -0.49223 218 LEU 211 GLU 213 -1.35105 219 LEU 211 ILE 214 -0.71520 220 MET 212 ILE 214 -1.30197 221 MET 212 ALA 215 -0.62393 222 GLU 213 ALA 215 -1.05366 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.54500 2 VAL 7 THR 29 -0.59711 3 PRO 9 LYS 27 -0.38094 4 LEU 10 ALA 26 -0.42589 5 LEU 10 GLY 56 -0.30208 6 SER 11 ILE 25 -0.74481 7 SER 11 GLN 55 -0.88177 8 LEU 12 THR 23 -0.49416 9 LEU 12 LEU 54 -0.68798 10 GLY 13 THR 22 -0.41290 11 GLY 13 VAL 53 -0.57025 12 ILE 14 MET 21 -0.42269 13 GLU 15 VAL 20 -0.82862 14 THR 16 GLY 18 -1.28589 15 THR 16 LEU 221 -0.30665 16 GLY 19 ARG 60 -0.66643 17 VAL 20 LYS 59 -0.44431 18 ALA 26 ASN 28 -0.51542 19 PRO 32 ILE 91 -0.37910 20 THR 33 ASP 90 -0.48210 21 LYS 34 PHE 89 -0.46302 22 HIS 35 THR 88 -0.45646 23 SER 36 VAL 87 -0.39547 24 PHE 39 ARG 219 -0.78541 25 THR 41 ARG 80 -0.30107 26 THR 41 LEU 220 -0.32738 27 GLU 43 ASN 45 -0.75796 28 GLU 43 PRO 79 -0.52975 29 ASP 44 ALA 78 -0.30379 30 SER 47 GLY 74 -0.36551 31 ALA 48 LEU 72 -0.44884 32 VAL 49 THR 223 -0.81453 33 SER 50 PHE 70 -0.76708 34 ILE 51 GLN 69 -0.99224 35 HIS 52 GLY 68 -0.62714 36 VAL 53 SER 66 -0.86018 37 LEU 54 LYS 65 -0.54428 38 GLN 55 ASN 64 -0.31287 39 ARG 60 ALA 62 -0.93126 40 ALA 61 ASP 63 -0.87442 41 ILE 85 ALA 101 -0.46766 42 PHE 89 HIS 98 -0.42349 43 ASP 90 LEU 97 -0.63535 44 ILE 91 GLY 95 -0.45706 45 ASP 92 ASP 94 -0.85974 46 ILE 96 ILE 114 -0.33986 47 LEU 97 THR 113 -0.57570 48 HIS 98 ILE 112 -0.59418 49 VAL 99 LYS 111 -0.45779 50 SER 100 GLN 110 -0.52972 51 ALA 101 LYS 108 -0.31378 52 LYS 102 GLY 107 -0.48711 53 ASP 103 ASN 105 -0.69857 54 LYS 115 SER 117 -0.89180 55 LEU 120 GLU 124 -0.42483 56 ASN 121 ASP 123 -1.05978 57 ASN 121 GLU 124 -0.58019 58 GLU 122 GLU 124 -1.38627 59 GLU 122 ILE 125 -0.54959 60 ASP 123 ILE 125 -1.17571 61 ASP 123 GLN 126 -0.52634 62 GLU 124 GLN 126 -1.62489 63 GLU 124 LYS 127 -0.69267 64 ILE 125 LYS 127 -1.45899 65 ILE 125 MET 128 -0.40009 66 GLN 126 MET 128 -1.12240 67 GLN 126 VAL 129 -0.60289 68 LYS 127 VAL 129 -1.50317 69 LYS 127 ARG 130 -0.47866 70 MET 128 ARG 130 -0.73936 71 MET 128 ASP 131 -0.39647 72 VAL 129 ASP 131 -1.03638 73 ARG 130 ALA 132 -0.59866 74 ARG 130 GLU 133 -0.31064 75 ASP 131 GLU 133 -1.43252 76 ASP 131 ALA 134 -0.44781 77 ALA 132 ALA 134 -0.90947 78 ALA 132 ASN 135 -0.52766 79 GLU 133 ASN 135 -1.24176 80 ASN 135 GLU 137 -1.39352 81 ASN 135 ALA 138 -0.53768 82 ALA 136 ALA 138 -1.04760 83 ALA 136 ASP 139 -0.51244 84 GLU 137 ASP 139 -1.61978 85 GLU 137 ARG 140 -0.58614 86 ALA 138 ARG 140 -1.26285 87 ALA 138 LYS 141 -0.60314 88 ASP 139 LYS 141 -1.23289 89 ASP 139 PHE 142 -0.44670 90 ARG 140 PHE 142 -0.80037 91 ARG 140 GLU 143 -0.50285 92 LYS 141 GLU 143 -1.55699 93 LYS 141 GLU 144 -0.41267 94 PHE 142 GLU 144 -0.83024 95 PHE 142 LEU 145 -0.37249 96 GLU 143 LEU 145 -1.35377 97 GLU 143 VAL 146 -0.39030 98 GLU 144 VAL 146 -0.76567 99 GLU 144 GLN 147 -0.35223 100 LEU 145 GLN 147 -1.03668 101 LEU 145 THR 148 -0.38171 102 VAL 146 THR 148 -0.73775 103 VAL 146 ARG 149 -0.47235 104 GLN 147 ARG 149 -1.23989 105 GLN 147 ASN 150 -0.45329 106 THR 148 ASN 150 -0.92888 107 THR 148 GLN 151 -0.33880 108 ARG 149 GLN 151 -1.40629 109 ARG 149 GLY 152 -0.45844 110 ASN 150 GLY 152 -1.01351 111 ASN 150 ASP 153 -0.34980 112 GLN 151 ASP 153 -1.16219 113 GLN 151 HIS 154 -0.57347 114 GLY 152 HIS 154 -1.73465 115 GLY 152 LEU 155 -0.78982 116 ASP 153 LEU 155 -1.34735 117 ASP 153 LEU 156 -0.60583 118 HIS 154 LEU 156 -1.10692 119 HIS 154 HIS 157 -0.57217 120 LEU 155 HIS 157 -1.00830 121 LEU 155 SER 158 -0.48143 122 LEU 156 SER 158 -0.88168 123 LEU 156 THR 159 -0.47245 124 HIS 157 THR 159 -0.94275 125 SER 158 ARG 160 -0.57866 126 SER 158 LYS 161 -0.39983 127 THR 159 LYS 161 -1.34799 128 THR 159 GLN 162 -0.34580 129 ARG 160 GLN 162 -0.55790 130 LYS 161 VAL 163 -1.30182 131 LYS 161 GLU 164 -0.43677 132 GLN 162 GLU 164 -0.98489 133 GLN 162 GLU 165 -0.39561 134 VAL 163 GLU 165 -1.27394 135 VAL 163 ALA 166 -0.43974 136 GLU 164 ALA 166 -1.14762 137 ALA 166 ASP 168 -1.00983 138 ALA 166 LYS 169 -0.48627 139 GLY 167 LYS 169 -0.68488 140 PRO 171 ASP 173 -1.20077 141 PRO 171 ASP 174 -0.62816 142 ALA 172 ASP 174 -1.37832 143 ALA 172 LYS 175 -0.46719 144 ASP 173 LYS 175 -0.85822 145 ASP 174 THR 176 -0.80745 146 ASP 174 ALA 177 -0.32943 147 LYS 175 ALA 177 -0.90123 148 LYS 175 ILE 178 -0.42972 149 THR 176 ILE 178 -1.02390 150 THR 176 GLU 179 -0.37739 151 ALA 177 GLU 179 -0.92582 152 ALA 177 SER 180 -0.48609 153 ILE 178 SER 180 -1.30243 154 ILE 178 ALA 181 -0.59422 155 GLU 179 ALA 181 -1.09060 156 GLU 179 LEU 182 -0.45185 157 SER 180 LEU 182 -1.09083 158 SER 180 THR 183 -0.44502 159 ALA 181 THR 183 -1.10041 160 ALA 181 ALA 184 -0.48957 161 LEU 182 ALA 184 -1.14780 162 LEU 182 LEU 185 -0.49513 163 THR 183 LEU 185 -1.15262 164 THR 183 GLU 186 -0.44232 165 ALA 184 GLU 186 -1.13111 166 ALA 184 THR 187 -0.59170 167 LEU 185 THR 187 -1.38341 168 LEU 185 ALA 188 -0.58530 169 GLU 186 ALA 188 -1.13582 170 GLU 186 LEU 189 -0.37252 171 THR 187 LEU 189 -1.04642 172 ALA 188 LYS 190 -0.70247 173 ASP 193 ALA 195 -1.00612 174 ASP 193 ALA 196 -0.40594 175 LYS 194 ALA 196 -1.16906 176 LYS 194 ILE 197 -0.58617 177 ALA 195 ILE 197 -1.35749 178 ALA 195 GLU 198 -0.79641 179 ALA 196 GLU 198 -1.35906 180 ALA 196 ALA 199 -0.47263 181 ILE 197 ALA 199 -0.88021 182 ILE 197 LYS 200 -0.47346 183 GLU 198 LYS 200 -1.21493 184 GLU 198 MET 201 -0.40349 185 ALA 199 MET 201 -0.87210 186 ALA 199 GLN 202 -0.39378 187 LYS 200 GLN 202 -1.50336 188 LYS 200 GLU 203 -0.52452 189 MET 201 GLU 203 -1.20767 190 MET 201 LEU 204 -0.56022 191 GLN 202 LEU 204 -1.66419 192 GLN 202 ALA 205 -0.78158 193 GLU 203 ALA 205 -1.38046 194 GLU 203 GLN 206 -0.38337 195 LEU 204 GLN 206 -0.89568 196 LEU 204 VAL 207 -0.34902 197 ALA 205 VAL 207 -0.64340 198 SER 208 LYS 210 -0.94411 199 SER 208 LEU 211 -0.40110 200 GLN 209 LEU 211 -0.89401 201 GLN 209 MET 212 -0.36786 202 LYS 210 MET 212 -1.16919 203 LYS 210 GLU 213 -0.49223 204 LEU 211 GLU 213 -1.35105 205 LEU 211 ILE 214 -0.71520 206 MET 212 ILE 214 -1.30197 207 MET 212 ALA 215 -0.62393 208 GLU 213 ALA 215 -1.05366 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.362104836645257 1 roznica 0.362508772482761 1 roznica 0.362918952211383 1 roznica 0.363335011902490 1 roznica 0.363756585196501 1 roznica 0.364183304460109 1 roznica 0.364614801776497 1 roznica 0.365050709776004 1 roznica 0.365490662269583 1 roznica 0.365934294693163 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 ASN 45 PRO 77 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 ILE 51 PHE 70 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 ILE 114 ALA 116 188 LYS 115 SER 117 189 ALA 116 SER 118 190 LEU 120 GLU 122 191 LEU 120 ASP 123 192 LEU 120 GLU 124 193 ASN 121 ASP 123 194 ASN 121 GLU 124 195 ASN 121 ILE 125 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 ASP 123 ILE 125 199 ASP 123 GLN 126 200 ASP 123 LYS 127 201 GLU 124 GLN 126 202 GLU 124 LYS 127 203 ILE 125 LYS 127 204 ILE 125 MET 128 205 GLN 126 MET 128 206 GLN 126 VAL 129 207 GLN 126 ARG 130 208 LYS 127 VAL 129 209 LYS 127 ARG 130 210 LYS 127 ASP 131 211 MET 128 ARG 130 212 MET 128 ASP 131 213 VAL 129 ASP 131 214 VAL 129 ALA 132 215 ARG 130 ALA 132 216 ARG 130 GLU 133 217 ASP 131 GLU 133 218 ASP 131 ALA 134 219 ASP 131 ASN 135 220 ALA 132 ALA 134 221 ALA 132 ASN 135 222 GLU 133 ASN 135 223 ALA 134 ALA 136 224 ASN 135 GLU 137 225 ASN 135 ALA 138 226 ASN 135 ASP 139 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 GLU 137 ASP 139 230 GLU 137 ARG 140 231 GLU 137 LYS 141 232 ALA 138 ARG 140 233 ALA 138 LYS 141 234 ALA 138 PHE 142 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ASP 139 GLU 143 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 LYS 141 GLU 143 241 LYS 141 GLU 144 242 PHE 142 GLU 144 243 PHE 142 LEU 145 244 GLU 143 LEU 145 245 GLU 143 VAL 146 246 GLU 144 VAL 146 247 GLU 144 GLN 147 248 LEU 145 GLN 147 249 LEU 145 THR 148 250 LEU 145 ARG 149 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 ALA 181 LEU 185 329 LEU 182 ALA 184 330 LEU 182 LEU 185 331 THR 183 LEU 185 332 THR 183 GLU 186 333 THR 183 THR 187 334 ALA 184 GLU 186 335 ALA 184 THR 187 336 ALA 184 ALA 188 337 LEU 185 THR 187 338 LEU 185 ALA 188 339 GLU 186 ALA 188 340 GLU 186 LEU 189 341 THR 187 LEU 189 342 THR 187 LYS 190 343 ALA 188 LYS 190 344 LEU 189 GLY 191 345 GLY 191 ASP 193 346 GLU 192 LYS 194 347 ASP 193 ALA 195 348 ASP 193 ALA 196 349 LYS 194 ALA 196 350 LYS 194 ILE 197 351 LYS 194 GLU 198 352 ALA 195 ILE 197 353 ALA 195 GLU 198 354 ALA 195 ALA 199 355 ALA 196 GLU 198 356 ALA 196 ALA 199 357 ALA 196 LYS 200 358 ILE 197 ALA 199 359 ILE 197 LYS 200 360 GLU 198 LYS 200 361 GLU 198 MET 201 362 ALA 199 MET 201 363 ALA 199 GLN 202 364 LYS 200 GLN 202 365 LYS 200 GLU 203 366 MET 201 GLU 203 367 MET 201 LEU 204 368 MET 201 ALA 205 369 GLN 202 LEU 204 370 GLN 202 ALA 205 371 GLN 202 GLN 206 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 ALA 205 SER 208 378 GLN 206 SER 208 379 VAL 207 GLN 209 380 SER 208 LYS 210 381 SER 208 LEU 211 382 GLN 209 LEU 211 383 GLN 209 MET 212 384 LYS 210 MET 212 385 LYS 210 GLU 213 386 LYS 210 ILE 214 387 LEU 211 GLU 213 388 LEU 211 ILE 214 389 LEU 211 ALA 215 390 MET 212 ILE 214 391 MET 212 ALA 215 392 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.877044966012 VDW energy between peptide-group centers: -391.904494258604 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.54105 2 VAL 7 ASN 28 -0.57251 3 VAL 7 THR 29 -0.59932 4 PRO 9 LYS 27 -0.37769 5 LEU 10 ALA 26 -0.42396 6 LEU 10 GLN 55 -0.50502 7 LEU 10 GLY 56 -0.30080 8 SER 11 ILE 25 -0.74033 9 SER 11 GLN 55 -0.87656 10 LEU 12 THR 23 -0.49469 11 LEU 12 LEU 24 -0.39704 12 LEU 12 LEU 54 -0.68534 13 GLY 13 MET 21 -0.32724 14 GLY 13 THR 22 -0.41986 15 GLY 13 VAL 53 -0.56691 16 ILE 14 MET 21 -0.42695 17 GLU 15 GLY 19 -0.46061 18 GLU 15 VAL 20 -0.82371 19 THR 16 GLY 18 -1.28911 20 THR 16 LEU 221 -0.30438 21 GLY 19 ARG 60 -0.66449 22 VAL 20 LYS 59 -0.44826 23 VAL 20 ARG 60 -0.59860 24 ALA 26 ASN 28 -0.51953 25 PRO 32 ILE 91 -0.37580 26 THR 33 ASP 90 -0.48260 27 LYS 34 THR 88 -0.32202 28 LYS 34 PHE 89 -0.45939 29 HIS 35 THR 88 -0.45247 30 SER 36 VAL 87 -0.39426 31 PHE 39 ARG 219 -0.78469 32 SER 40 LEU 220 -0.32891 33 THR 41 ARG 80 -0.30163 34 THR 41 LEU 220 -0.33105 35 GLU 43 ASN 45 -0.74515 36 GLU 43 PRO 79 -0.56471 37 ASP 44 ALA 78 -0.30579 38 SER 47 ASP 73 -0.33643 39 SER 47 GLY 74 -0.36423 40 ALA 48 LEU 72 -0.44988 41 VAL 49 THR 223 -0.82058 42 SER 50 PHE 70 -0.76609 43 ILE 51 GLN 69 -0.99682 44 HIS 52 GLY 68 -0.63269 45 VAL 53 SER 66 -0.86356 46 LEU 54 ASN 64 -0.32023 47 LEU 54 LYS 65 -0.54338 48 GLN 55 ASN 64 -0.31432 49 ARG 60 ALA 62 -0.93778 50 ALA 61 ASP 63 -0.87275 51 ILE 85 ALA 101 -0.46168 52 ILE 85 LYS 102 -0.30348 53 GLU 86 ALA 101 -0.32882 54 PHE 89 HIS 98 -0.42335 55 ASP 90 LEU 97 -0.62882 56 ILE 91 GLY 95 -0.45639 57 ILE 91 ILE 96 -0.44229 58 ASP 92 ASP 94 -0.85922 59 ILE 96 ILE 114 -0.34007 60 LEU 97 THR 113 -0.58114 61 HIS 98 ILE 112 -0.59699 62 VAL 99 LYS 111 -0.46130 63 SER 100 GLU 109 -0.38007 64 SER 100 GLN 110 -0.53916 65 ALA 101 LYS 108 -0.31327 66 ALA 101 GLU 109 -0.30087 67 LYS 102 GLY 107 -0.48128 68 ASP 103 ASN 105 -0.70350 69 LYS 115 SER 117 -0.88891 70 LEU 120 GLU 124 -0.43004 71 ASN 121 ASP 123 -1.07877 72 ASN 121 GLU 124 -0.61173 73 GLU 122 GLU 124 -1.48095 74 GLU 122 ILE 125 -0.56130 75 ASP 123 ILE 125 -1.14334 76 ASP 123 GLN 126 -0.51417 77 GLU 124 GLN 126 -1.59179 78 GLU 124 LYS 127 -0.69313 79 ILE 125 LYS 127 -1.51303 80 ILE 125 MET 128 -0.40384 81 GLN 126 MET 128 -1.15492 82 GLN 126 VAL 129 -0.61363 83 LYS 127 VAL 129 -1.49276 84 LYS 127 ARG 130 -0.47350 85 MET 128 ARG 130 -0.73177 86 MET 128 ASP 131 -0.39346 87 VAL 129 ASP 131 -1.04269 88 ARG 130 ALA 132 -0.57745 89 ASP 131 GLU 133 -1.40324 90 ASP 131 ALA 134 -0.44735 91 ALA 132 ALA 134 -0.91406 92 ALA 132 ASN 135 -0.55671 93 GLU 133 ASN 135 -1.33920 94 ASN 135 GLU 137 -1.34570 95 ASN 135 ALA 138 -0.52595 96 ALA 136 ALA 138 -1.04917 97 ALA 136 ASP 139 -0.51589 98 GLU 137 ASP 139 -1.68525 99 GLU 137 ARG 140 -0.59706 100 ALA 138 ARG 140 -1.24229 101 ALA 138 LYS 141 -0.60369 102 ASP 139 LYS 141 -1.23067 103 ASP 139 PHE 142 -0.43330 104 ARG 140 PHE 142 -0.77783 105 ARG 140 GLU 143 -0.49691 106 LYS 141 GLU 143 -1.54635 107 LYS 141 GLU 144 -0.41294 108 PHE 142 GLU 144 -0.83733 109 PHE 142 LEU 145 -0.37534 110 GLU 143 LEU 145 -1.39435 111 GLU 143 VAL 146 -0.39672 112 GLU 144 VAL 146 -0.75943 113 GLU 144 GLN 147 -0.35413 114 LEU 145 GLN 147 -1.04904 115 LEU 145 THR 148 -0.37530 116 VAL 146 THR 148 -0.72146 117 VAL 146 ARG 149 -0.46616 118 GLN 147 ARG 149 -1.23537 119 GLN 147 ASN 150 -0.45139 120 THR 148 ASN 150 -0.92548 121 THR 148 GLN 151 -0.33802 122 ARG 149 GLN 151 -1.43803 123 ARG 149 GLY 152 -0.46495 124 ASN 150 GLY 152 -1.01130 125 ASN 150 ASP 153 -0.34689 126 GLN 151 ASP 153 -1.14648 127 GLN 151 HIS 154 -0.57165 128 GLY 152 HIS 154 -1.74247 129 GLY 152 LEU 155 -0.79553 130 ASP 153 LEU 155 -1.35508 131 ASP 153 LEU 156 -0.61409 132 HIS 154 LEU 156 -1.11809 133 HIS 154 HIS 157 -0.57186 134 LEU 155 HIS 157 -1.00281 135 LEU 155 SER 158 -0.47602 136 LEU 156 SER 158 -0.87980 137 LEU 156 THR 159 -0.47423 138 HIS 157 THR 159 -0.94103 139 SER 158 ARG 160 -0.56428 140 SER 158 LYS 161 -0.39435 141 THR 159 LYS 161 -1.35169 142 THR 159 GLN 162 -0.34825 143 ARG 160 GLN 162 -0.56016 144 LYS 161 VAL 163 -1.33572 145 LYS 161 GLU 164 -0.44030 146 GLN 162 GLU 164 -0.96666 147 GLN 162 GLU 165 -0.38774 148 VAL 163 GLU 165 -1.25864 149 VAL 163 ALA 166 -0.43783 150 GLU 164 ALA 166 -1.18205 151 ALA 166 ASP 168 -1.00964 152 ALA 166 LYS 169 -0.48481 153 GLY 167 LYS 169 -0.68471 154 PRO 171 ASP 173 -1.19551 155 PRO 171 ASP 174 -0.62648 156 ALA 172 ASP 174 -1.37374 157 ALA 172 LYS 175 -0.46520 158 ASP 173 LYS 175 -0.85606 159 ASP 174 THR 176 -0.81242 160 ASP 174 ALA 177 -0.32918 161 LYS 175 ALA 177 -0.90247 162 LYS 175 ILE 178 -0.43147 163 THR 176 ILE 178 -1.02340 164 THR 176 GLU 179 -0.37714 165 ALA 177 GLU 179 -0.93769 166 ALA 177 SER 180 -0.48738 167 ILE 178 SER 180 -1.29766 168 ILE 178 ALA 181 -0.59431 169 GLU 179 ALA 181 -1.09989 170 GLU 179 LEU 182 -0.45222 171 SER 180 LEU 182 -1.10145 172 SER 180 THR 183 -0.44529 173 ALA 181 THR 183 -1.09375 174 ALA 181 ALA 184 -0.48568 175 LEU 182 ALA 184 -1.14626 176 LEU 182 LEU 185 -0.49247 177 THR 183 LEU 185 -1.14266 178 THR 183 GLU 186 -0.44241 179 ALA 184 GLU 186 -1.13682 180 ALA 184 THR 187 -0.59252 181 LEU 185 THR 187 -1.37715 182 LEU 185 ALA 188 -0.58387 183 GLU 186 ALA 188 -1.12983 184 GLU 186 LEU 189 -0.37400 185 THR 187 LEU 189 -1.05282 186 ALA 188 LYS 190 -0.70123 187 ASP 193 ALA 195 -0.99959 188 ASP 193 ALA 196 -0.40341 189 LYS 194 ALA 196 -1.16188 190 LYS 194 ILE 197 -0.58863 191 ALA 195 ILE 197 -1.36203 192 ALA 195 GLU 198 -0.80217 193 ALA 196 GLU 198 -1.36357 194 ALA 196 ALA 199 -0.47595 195 ILE 197 ALA 199 -0.87817 196 ILE 197 LYS 200 -0.47430 197 GLU 198 LYS 200 -1.21735 198 GLU 198 MET 201 -0.40396 199 ALA 199 MET 201 -0.86996 200 ALA 199 GLN 202 -0.39371 201 LYS 200 GLN 202 -1.50524 202 LYS 200 GLU 203 -0.52319 203 MET 201 GLU 203 -1.19708 204 MET 201 LEU 204 -0.55991 205 GLN 202 LEU 204 -1.65809 206 GLN 202 ALA 205 -0.78860 207 GLU 203 ALA 205 -1.39728 208 GLU 203 GLN 206 -0.38549 209 LEU 204 GLN 206 -0.88837 210 LEU 204 VAL 207 -0.34777 211 ALA 205 VAL 207 -0.64166 212 SER 208 LYS 210 -0.95035 213 SER 208 LEU 211 -0.40136 214 GLN 209 LEU 211 -0.88825 215 GLN 209 MET 212 -0.36883 216 LYS 210 MET 212 -1.18648 217 LYS 210 GLU 213 -0.49783 218 LEU 211 GLU 213 -1.35493 219 LEU 211 ILE 214 -0.72348 220 MET 212 ILE 214 -1.31084 221 MET 212 ALA 215 -0.62383 222 GLU 213 ALA 215 -1.04580 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.54105 2 VAL 7 THR 29 -0.59932 3 PRO 9 LYS 27 -0.37769 4 LEU 10 ALA 26 -0.42396 5 LEU 10 GLY 56 -0.30080 6 SER 11 ILE 25 -0.74033 7 SER 11 GLN 55 -0.87656 8 LEU 12 THR 23 -0.49469 9 LEU 12 LEU 54 -0.68534 10 GLY 13 THR 22 -0.41986 11 GLY 13 VAL 53 -0.56691 12 ILE 14 MET 21 -0.42695 13 GLU 15 VAL 20 -0.82371 14 THR 16 GLY 18 -1.28911 15 THR 16 LEU 221 -0.30438 16 GLY 19 ARG 60 -0.66449 17 VAL 20 LYS 59 -0.44826 18 ALA 26 ASN 28 -0.51953 19 PRO 32 ILE 91 -0.37580 20 THR 33 ASP 90 -0.48260 21 LYS 34 PHE 89 -0.45939 22 HIS 35 THR 88 -0.45247 23 SER 36 VAL 87 -0.39426 24 PHE 39 ARG 219 -0.78469 25 THR 41 ARG 80 -0.30163 26 THR 41 LEU 220 -0.33105 27 GLU 43 ASN 45 -0.74515 28 GLU 43 PRO 79 -0.56471 29 ASP 44 ALA 78 -0.30579 30 SER 47 GLY 74 -0.36423 31 ALA 48 LEU 72 -0.44988 32 VAL 49 THR 223 -0.82058 33 SER 50 PHE 70 -0.76609 34 ILE 51 GLN 69 -0.99682 35 HIS 52 GLY 68 -0.63269 36 VAL 53 SER 66 -0.86356 37 LEU 54 LYS 65 -0.54338 38 GLN 55 ASN 64 -0.31432 39 ARG 60 ALA 62 -0.93778 40 ALA 61 ASP 63 -0.87275 41 ILE 85 ALA 101 -0.46168 42 PHE 89 HIS 98 -0.42335 43 ASP 90 LEU 97 -0.62882 44 ILE 91 GLY 95 -0.45639 45 ASP 92 ASP 94 -0.85922 46 ILE 96 ILE 114 -0.34007 47 LEU 97 THR 113 -0.58114 48 HIS 98 ILE 112 -0.59699 49 VAL 99 LYS 111 -0.46130 50 SER 100 GLN 110 -0.53916 51 ALA 101 LYS 108 -0.31327 52 LYS 102 GLY 107 -0.48128 53 ASP 103 ASN 105 -0.70350 54 LYS 115 SER 117 -0.88891 55 LEU 120 GLU 124 -0.43004 56 ASN 121 ASP 123 -1.07877 57 ASN 121 GLU 124 -0.61173 58 GLU 122 GLU 124 -1.48095 59 GLU 122 ILE 125 -0.56130 60 ASP 123 ILE 125 -1.14334 61 ASP 123 GLN 126 -0.51417 62 GLU 124 GLN 126 -1.59179 63 GLU 124 LYS 127 -0.69313 64 ILE 125 LYS 127 -1.51303 65 ILE 125 MET 128 -0.40384 66 GLN 126 MET 128 -1.15492 67 GLN 126 VAL 129 -0.61363 68 LYS 127 VAL 129 -1.49276 69 LYS 127 ARG 130 -0.47350 70 MET 128 ARG 130 -0.73177 71 MET 128 ASP 131 -0.39346 72 VAL 129 ASP 131 -1.04269 73 ARG 130 ALA 132 -0.57745 74 ASP 131 GLU 133 -1.40324 75 ASP 131 ALA 134 -0.44735 76 ALA 132 ALA 134 -0.91406 77 ALA 132 ASN 135 -0.55671 78 GLU 133 ASN 135 -1.33920 79 ASN 135 GLU 137 -1.34570 80 ASN 135 ALA 138 -0.52595 81 ALA 136 ALA 138 -1.04917 82 ALA 136 ASP 139 -0.51589 83 GLU 137 ASP 139 -1.68525 84 GLU 137 ARG 140 -0.59706 85 ALA 138 ARG 140 -1.24229 86 ALA 138 LYS 141 -0.60369 87 ASP 139 LYS 141 -1.23067 88 ASP 139 PHE 142 -0.43330 89 ARG 140 PHE 142 -0.77783 90 ARG 140 GLU 143 -0.49691 91 LYS 141 GLU 143 -1.54635 92 LYS 141 GLU 144 -0.41294 93 PHE 142 GLU 144 -0.83733 94 PHE 142 LEU 145 -0.37534 95 GLU 143 LEU 145 -1.39435 96 GLU 143 VAL 146 -0.39672 97 GLU 144 VAL 146 -0.75943 98 GLU 144 GLN 147 -0.35413 99 LEU 145 GLN 147 -1.04904 100 LEU 145 THR 148 -0.37530 101 VAL 146 THR 148 -0.72146 102 VAL 146 ARG 149 -0.46616 103 GLN 147 ARG 149 -1.23537 104 GLN 147 ASN 150 -0.45139 105 THR 148 ASN 150 -0.92548 106 THR 148 GLN 151 -0.33802 107 ARG 149 GLN 151 -1.43803 108 ARG 149 GLY 152 -0.46495 109 ASN 150 GLY 152 -1.01130 110 ASN 150 ASP 153 -0.34689 111 GLN 151 ASP 153 -1.14648 112 GLN 151 HIS 154 -0.57165 113 GLY 152 HIS 154 -1.74247 114 GLY 152 LEU 155 -0.79553 115 ASP 153 LEU 155 -1.35508 116 ASP 153 LEU 156 -0.61409 117 HIS 154 LEU 156 -1.11809 118 HIS 154 HIS 157 -0.57186 119 LEU 155 HIS 157 -1.00281 120 LEU 155 SER 158 -0.47602 121 LEU 156 SER 158 -0.87980 122 LEU 156 THR 159 -0.47423 123 HIS 157 THR 159 -0.94103 124 SER 158 ARG 160 -0.56428 125 SER 158 LYS 161 -0.39435 126 THR 159 LYS 161 -1.35169 127 THR 159 GLN 162 -0.34825 128 ARG 160 GLN 162 -0.56016 129 LYS 161 VAL 163 -1.33572 130 LYS 161 GLU 164 -0.44030 131 GLN 162 GLU 164 -0.96666 132 GLN 162 GLU 165 -0.38774 133 VAL 163 GLU 165 -1.25864 134 VAL 163 ALA 166 -0.43783 135 GLU 164 ALA 166 -1.18205 136 ALA 166 ASP 168 -1.00964 137 ALA 166 LYS 169 -0.48481 138 GLY 167 LYS 169 -0.68471 139 PRO 171 ASP 173 -1.19551 140 PRO 171 ASP 174 -0.62648 141 ALA 172 ASP 174 -1.37374 142 ALA 172 LYS 175 -0.46520 143 ASP 173 LYS 175 -0.85606 144 ASP 174 THR 176 -0.81242 145 ASP 174 ALA 177 -0.32918 146 LYS 175 ALA 177 -0.90247 147 LYS 175 ILE 178 -0.43147 148 THR 176 ILE 178 -1.02340 149 THR 176 GLU 179 -0.37714 150 ALA 177 GLU 179 -0.93769 151 ALA 177 SER 180 -0.48738 152 ILE 178 SER 180 -1.29766 153 ILE 178 ALA 181 -0.59431 154 GLU 179 ALA 181 -1.09989 155 GLU 179 LEU 182 -0.45222 156 SER 180 LEU 182 -1.10145 157 SER 180 THR 183 -0.44529 158 ALA 181 THR 183 -1.09375 159 ALA 181 ALA 184 -0.48568 160 LEU 182 ALA 184 -1.14626 161 LEU 182 LEU 185 -0.49247 162 THR 183 LEU 185 -1.14266 163 THR 183 GLU 186 -0.44241 164 ALA 184 GLU 186 -1.13682 165 ALA 184 THR 187 -0.59252 166 LEU 185 THR 187 -1.37715 167 LEU 185 ALA 188 -0.58387 168 GLU 186 ALA 188 -1.12983 169 GLU 186 LEU 189 -0.37400 170 THR 187 LEU 189 -1.05282 171 ALA 188 LYS 190 -0.70123 172 ASP 193 ALA 195 -0.99959 173 ASP 193 ALA 196 -0.40341 174 LYS 194 ALA 196 -1.16188 175 LYS 194 ILE 197 -0.58863 176 ALA 195 ILE 197 -1.36203 177 ALA 195 GLU 198 -0.80217 178 ALA 196 GLU 198 -1.36357 179 ALA 196 ALA 199 -0.47595 180 ILE 197 ALA 199 -0.87817 181 ILE 197 LYS 200 -0.47430 182 GLU 198 LYS 200 -1.21735 183 GLU 198 MET 201 -0.40396 184 ALA 199 MET 201 -0.86996 185 ALA 199 GLN 202 -0.39371 186 LYS 200 GLN 202 -1.50524 187 LYS 200 GLU 203 -0.52319 188 MET 201 GLU 203 -1.19708 189 MET 201 LEU 204 -0.55991 190 GLN 202 LEU 204 -1.65809 191 GLN 202 ALA 205 -0.78860 192 GLU 203 ALA 205 -1.39728 193 GLU 203 GLN 206 -0.38549 194 LEU 204 GLN 206 -0.88837 195 LEU 204 VAL 207 -0.34777 196 ALA 205 VAL 207 -0.64166 197 SER 208 LYS 210 -0.95035 198 SER 208 LEU 211 -0.40136 199 GLN 209 LEU 211 -0.88825 200 GLN 209 MET 212 -0.36883 201 LYS 210 MET 212 -1.18648 202 LYS 210 GLU 213 -0.49783 203 LEU 211 GLU 213 -1.35493 204 LEU 211 ILE 214 -0.72348 205 MET 212 ILE 214 -1.31084 206 MET 212 ALA 215 -0.62383 207 GLU 213 ALA 215 -1.04580 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.366381189223400 1 roznica 0.366831040624157 1 roznica 0.367283490113109 1 roznica 0.367738180447434 1 roznica 0.368194755468323 1 roznica 0.368652859492880 1 roznica 0.369112136604097 1 roznica 0.369572229815177 1 roznica 0.370032780171071 1 roznica 0.370493425790043 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 ASN 45 PRO 77 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 ILE 51 PHE 70 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 SER 106 180 LYS 102 GLY 107 181 LYS 102 LYS 108 182 ASP 103 ASN 105 183 ASP 103 SER 106 184 LYS 104 SER 106 185 ASN 105 GLY 107 186 ILE 114 ALA 116 187 LYS 115 SER 117 188 ALA 116 SER 118 189 LEU 120 GLU 122 190 LEU 120 ASP 123 191 LEU 120 GLU 124 192 ASN 121 ASP 123 193 ASN 121 GLU 124 194 ASN 121 ILE 125 195 GLU 122 GLU 124 196 GLU 122 ILE 125 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 GLU 137 LYS 141 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 173 300 LEU 170 ASP 174 301 PRO 171 ASP 173 302 PRO 171 ASP 174 303 PRO 171 LYS 175 304 ALA 172 ASP 174 305 ALA 172 LYS 175 306 ASP 173 LYS 175 307 ASP 173 THR 176 308 ASP 174 THR 176 309 ASP 174 ALA 177 310 LYS 175 ALA 177 311 LYS 175 ILE 178 312 THR 176 ILE 178 313 THR 176 GLU 179 314 ALA 177 GLU 179 315 ALA 177 SER 180 316 ALA 177 ALA 181 317 ILE 178 SER 180 318 ILE 178 ALA 181 319 ILE 178 LEU 182 320 GLU 179 ALA 181 321 GLU 179 LEU 182 322 SER 180 LEU 182 323 SER 180 THR 183 324 ALA 181 THR 183 325 ALA 181 ALA 184 326 ALA 181 LEU 185 327 LEU 182 ALA 184 328 LEU 182 LEU 185 329 THR 183 LEU 185 330 THR 183 GLU 186 331 THR 183 THR 187 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 LYS 194 ALA 196 348 LYS 194 ILE 197 349 LYS 194 GLU 198 350 ALA 195 ILE 197 351 ALA 195 GLU 198 352 ALA 195 ALA 199 353 ALA 196 GLU 198 354 ALA 196 ALA 199 355 ALA 196 LYS 200 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 ILE 197 MET 201 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLN 202 GLN 206 371 GLU 203 ALA 205 372 GLU 203 GLN 206 373 LEU 204 GLN 206 374 LEU 204 VAL 207 375 ALA 205 VAL 207 376 ALA 205 SER 208 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.153133075884 VDW energy between peptide-group centers: -390.875246544802 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.53537 2 VAL 7 ASN 28 -0.57273 3 VAL 7 THR 29 -0.60082 4 PRO 9 LYS 27 -0.37511 5 LEU 10 ALA 26 -0.42207 6 LEU 10 GLN 55 -0.50213 7 SER 11 ILE 25 -0.73594 8 SER 11 GLN 55 -0.87283 9 LEU 12 THR 23 -0.49482 10 LEU 12 LEU 24 -0.39533 11 LEU 12 LEU 54 -0.68149 12 GLY 13 MET 21 -0.33238 13 GLY 13 THR 22 -0.42795 14 GLY 13 VAL 53 -0.56506 15 ILE 14 MET 21 -0.43161 16 GLU 15 GLY 19 -0.45809 17 GLU 15 VAL 20 -0.81949 18 THR 16 GLY 18 -1.28583 19 THR 16 LEU 221 -0.30271 20 GLY 19 ARG 60 -0.65975 21 VAL 20 LYS 59 -0.45131 22 VAL 20 ARG 60 -0.59426 23 ALA 26 ASN 28 -0.52225 24 PRO 32 ILE 91 -0.37255 25 THR 33 ASP 90 -0.48292 26 LYS 34 THR 88 -0.31974 27 LYS 34 PHE 89 -0.45632 28 HIS 35 THR 88 -0.44845 29 SER 36 VAL 87 -0.39344 30 PHE 39 ARG 219 -0.78355 31 SER 40 LEU 220 -0.33137 32 THR 41 ARG 80 -0.30166 33 THR 41 LEU 220 -0.33492 34 GLU 43 ASN 45 -0.73621 35 GLU 43 PRO 79 -0.60083 36 ASP 44 ALA 78 -0.30799 37 SER 47 ASP 73 -0.33402 38 SER 47 GLY 74 -0.36279 39 ALA 48 LEU 72 -0.45158 40 VAL 49 THR 223 -0.82482 41 SER 50 PHE 70 -0.76646 42 ILE 51 GLN 69 -1.00083 43 HIS 52 GLY 68 -0.63713 44 VAL 53 SER 66 -0.86516 45 LEU 54 ASN 64 -0.32160 46 LEU 54 LYS 65 -0.54127 47 GLN 55 ASN 64 -0.31594 48 ARG 60 ALA 62 -0.94527 49 ALA 61 ASP 63 -0.87096 50 ILE 85 ALA 101 -0.45712 51 ILE 85 LYS 102 -0.30401 52 GLU 86 ALA 101 -0.32982 53 PHE 89 HIS 98 -0.42233 54 ASP 90 LEU 97 -0.62287 55 ILE 91 GLY 95 -0.45626 56 ILE 91 ILE 96 -0.44406 57 ASP 92 ASP 94 -0.86032 58 ILE 96 ILE 114 -0.34031 59 LEU 97 THR 113 -0.58659 60 HIS 98 ILE 112 -0.59924 61 VAL 99 LYS 111 -0.46579 62 SER 100 GLU 109 -0.38370 63 SER 100 GLN 110 -0.54768 64 ALA 101 LYS 108 -0.31315 65 ALA 101 GLU 109 -0.30330 66 LYS 102 GLY 107 -0.47561 67 ASP 103 ASN 105 -0.71145 68 LYS 115 SER 117 -0.88713 69 LEU 120 GLU 124 -0.43499 70 ASN 121 ASP 123 -1.09445 71 ASN 121 GLU 124 -0.64515 72 GLU 122 GLU 124 -1.58164 73 GLU 122 ILE 125 -0.57382 74 ASP 123 ILE 125 -1.11170 75 ASP 123 GLN 126 -0.50206 76 GLU 124 GLN 126 -1.55316 77 GLU 124 LYS 127 -0.69379 78 ILE 125 LYS 127 -1.56581 79 ILE 125 MET 128 -0.40754 80 GLN 126 MET 128 -1.18836 81 GLN 126 VAL 129 -0.62334 82 LYS 127 VAL 129 -1.46631 83 LYS 127 ARG 130 -0.46665 84 MET 128 ARG 130 -0.72339 85 MET 128 ASP 131 -0.39166 86 VAL 129 ASP 131 -1.04885 87 ARG 130 ALA 132 -0.55815 88 ASP 131 GLU 133 -1.36008 89 ASP 131 ALA 134 -0.44422 90 ALA 132 ALA 134 -0.91343 91 ALA 132 ASN 135 -0.58867 92 GLU 133 ASN 135 -1.45517 93 ASN 135 GLU 137 -1.28689 94 ASN 135 ALA 138 -0.51285 95 ALA 136 ALA 138 -1.05154 96 ALA 136 ASP 139 -0.51953 97 GLU 137 ASP 139 -1.75380 98 GLU 137 ARG 140 -0.60860 99 ALA 138 ARG 140 -1.22283 100 ALA 138 LYS 141 -0.60438 101 ASP 139 LYS 141 -1.22624 102 ASP 139 PHE 142 -0.42065 103 ARG 140 PHE 142 -0.75884 104 ARG 140 GLU 143 -0.49043 105 LYS 141 GLU 143 -1.52363 106 LYS 141 GLU 144 -0.41275 107 PHE 142 GLU 144 -0.84634 108 PHE 142 LEU 145 -0.37735 109 GLU 143 LEU 145 -1.43447 110 GLU 143 VAL 146 -0.40376 111 GLU 144 VAL 146 -0.75483 112 GLU 144 GLN 147 -0.35578 113 LEU 145 GLN 147 -1.06059 114 LEU 145 THR 148 -0.36959 115 VAL 146 THR 148 -0.70797 116 VAL 146 ARG 149 -0.45999 117 GLN 147 ARG 149 -1.22697 118 GLN 147 ASN 150 -0.44894 119 THR 148 ASN 150 -0.91898 120 THR 148 GLN 151 -0.33734 121 ARG 149 GLN 151 -1.47283 122 ARG 149 GLY 152 -0.47179 123 ASN 150 GLY 152 -1.00800 124 ASN 150 ASP 153 -0.34403 125 GLN 151 ASP 153 -1.12998 126 GLN 151 HIS 154 -0.56937 127 GLY 152 HIS 154 -1.75648 128 GLY 152 LEU 155 -0.80127 129 ASP 153 LEU 155 -1.36307 130 ASP 153 LEU 156 -0.62248 131 HIS 154 LEU 156 -1.13124 132 HIS 154 HIS 157 -0.57190 133 LEU 155 HIS 157 -0.99954 134 LEU 155 SER 158 -0.47117 135 LEU 156 SER 158 -0.87783 136 LEU 156 THR 159 -0.47640 137 HIS 157 THR 159 -0.93845 138 SER 158 ARG 160 -0.55108 139 SER 158 LYS 161 -0.38754 140 THR 159 LYS 161 -1.34333 141 THR 159 GLN 162 -0.34995 142 ARG 160 GLN 162 -0.56240 143 LYS 161 VAL 163 -1.37733 144 LYS 161 GLU 164 -0.44502 145 GLN 162 GLU 164 -0.94409 146 GLN 162 GLU 165 -0.37971 147 VAL 163 GLU 165 -1.24264 148 VAL 163 ALA 166 -0.43661 149 GLU 164 ALA 166 -1.21367 150 ALA 166 ASP 168 -1.00730 151 ALA 166 LYS 169 -0.48439 152 GLY 167 LYS 169 -0.68561 153 PRO 171 ASP 173 -1.18906 154 PRO 171 ASP 174 -0.62393 155 ALA 172 ASP 174 -1.36505 156 ALA 172 LYS 175 -0.46313 157 ASP 173 LYS 175 -0.85622 158 ASP 174 THR 176 -0.81559 159 ASP 174 ALA 177 -0.32883 160 LYS 175 ALA 177 -0.90341 161 LYS 175 ILE 178 -0.43298 162 THR 176 ILE 178 -1.02336 163 THR 176 GLU 179 -0.37737 164 ALA 177 GLU 179 -0.95095 165 ALA 177 SER 180 -0.48970 166 ILE 178 SER 180 -1.29378 167 ILE 178 ALA 181 -0.59440 168 GLU 179 ALA 181 -1.10698 169 GLU 179 LEU 182 -0.45169 170 SER 180 LEU 182 -1.10801 171 SER 180 THR 183 -0.44558 172 ALA 181 THR 183 -1.08876 173 ALA 181 ALA 184 -0.48223 174 LEU 182 ALA 184 -1.14490 175 LEU 182 LEU 185 -0.48967 176 THR 183 LEU 185 -1.13130 177 THR 183 GLU 186 -0.44267 178 ALA 184 GLU 186 -1.14431 179 ALA 184 THR 187 -0.59358 180 LEU 185 THR 187 -1.37396 181 LEU 185 ALA 188 -0.58338 182 GLU 186 ALA 188 -1.12306 183 GLU 186 LEU 189 -0.37504 184 THR 187 LEU 189 -1.06110 185 ALA 188 LYS 190 -0.69927 186 ASP 193 ALA 195 -0.99614 187 ASP 193 ALA 196 -0.40128 188 LYS 194 ALA 196 -1.15413 189 LYS 194 ILE 197 -0.59038 190 ALA 195 ILE 197 -1.36533 191 ALA 195 GLU 198 -0.80892 192 ALA 196 GLU 198 -1.36960 193 ALA 196 ALA 199 -0.47960 194 ILE 197 ALA 199 -0.87784 195 ILE 197 LYS 200 -0.47404 196 GLU 198 LYS 200 -1.21115 197 GLU 198 MET 201 -0.40351 198 ALA 199 MET 201 -0.87007 199 ALA 199 GLN 202 -0.39393 200 LYS 200 GLN 202 -1.51583 201 LYS 200 GLU 203 -0.52341 202 MET 201 GLU 203 -1.18696 203 MET 201 LEU 204 -0.55940 204 GLN 202 LEU 204 -1.65061 205 GLN 202 ALA 205 -0.79426 206 GLU 203 ALA 205 -1.41126 207 GLU 203 GLN 206 -0.38797 208 LEU 204 GLN 206 -0.88208 209 LEU 204 VAL 207 -0.34617 210 ALA 205 VAL 207 -0.63957 211 SER 208 LYS 210 -0.95906 212 SER 208 LEU 211 -0.40244 213 GLN 209 LEU 211 -0.88187 214 GLN 209 MET 212 -0.36948 215 LYS 210 MET 212 -1.20313 216 LYS 210 GLU 213 -0.50334 217 LEU 211 GLU 213 -1.35816 218 LEU 211 ILE 214 -0.73231 219 MET 212 ILE 214 -1.32040 220 MET 212 ALA 215 -0.62347 221 GLU 213 ALA 215 -1.03706 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.53537 2 VAL 7 THR 29 -0.60082 3 PRO 9 LYS 27 -0.37511 4 LEU 10 ALA 26 -0.42207 5 SER 11 ILE 25 -0.73594 6 SER 11 GLN 55 -0.87283 7 LEU 12 THR 23 -0.49482 8 LEU 12 LEU 54 -0.68149 9 GLY 13 THR 22 -0.42795 10 GLY 13 VAL 53 -0.56506 11 ILE 14 MET 21 -0.43161 12 GLU 15 VAL 20 -0.81949 13 THR 16 GLY 18 -1.28583 14 THR 16 LEU 221 -0.30271 15 GLY 19 ARG 60 -0.65975 16 VAL 20 LYS 59 -0.45131 17 ALA 26 ASN 28 -0.52225 18 PRO 32 ILE 91 -0.37255 19 THR 33 ASP 90 -0.48292 20 LYS 34 PHE 89 -0.45632 21 HIS 35 THR 88 -0.44845 22 SER 36 VAL 87 -0.39344 23 PHE 39 ARG 219 -0.78355 24 THR 41 ARG 80 -0.30166 25 THR 41 LEU 220 -0.33492 26 GLU 43 ASN 45 -0.73621 27 GLU 43 PRO 79 -0.60083 28 ASP 44 ALA 78 -0.30799 29 SER 47 GLY 74 -0.36279 30 ALA 48 LEU 72 -0.45158 31 VAL 49 THR 223 -0.82482 32 SER 50 PHE 70 -0.76646 33 ILE 51 GLN 69 -1.00083 34 HIS 52 GLY 68 -0.63713 35 VAL 53 SER 66 -0.86516 36 LEU 54 LYS 65 -0.54127 37 GLN 55 ASN 64 -0.31594 38 ARG 60 ALA 62 -0.94527 39 ALA 61 ASP 63 -0.87096 40 ILE 85 ALA 101 -0.45712 41 PHE 89 HIS 98 -0.42233 42 ASP 90 LEU 97 -0.62287 43 ILE 91 GLY 95 -0.45626 44 ASP 92 ASP 94 -0.86032 45 ILE 96 ILE 114 -0.34031 46 LEU 97 THR 113 -0.58659 47 HIS 98 ILE 112 -0.59924 48 VAL 99 LYS 111 -0.46579 49 SER 100 GLN 110 -0.54768 50 ALA 101 LYS 108 -0.31315 51 LYS 102 GLY 107 -0.47561 52 ASP 103 ASN 105 -0.71145 53 LYS 115 SER 117 -0.88713 54 LEU 120 GLU 124 -0.43499 55 ASN 121 ASP 123 -1.09445 56 ASN 121 GLU 124 -0.64515 57 GLU 122 GLU 124 -1.58164 58 GLU 122 ILE 125 -0.57382 59 ASP 123 ILE 125 -1.11170 60 ASP 123 GLN 126 -0.50206 61 GLU 124 GLN 126 -1.55316 62 GLU 124 LYS 127 -0.69379 63 ILE 125 LYS 127 -1.56581 64 ILE 125 MET 128 -0.40754 65 GLN 126 MET 128 -1.18836 66 GLN 126 VAL 129 -0.62334 67 LYS 127 VAL 129 -1.46631 68 LYS 127 ARG 130 -0.46665 69 MET 128 ARG 130 -0.72339 70 MET 128 ASP 131 -0.39166 71 VAL 129 ASP 131 -1.04885 72 ARG 130 ALA 132 -0.55815 73 ASP 131 GLU 133 -1.36008 74 ASP 131 ALA 134 -0.44422 75 ALA 132 ALA 134 -0.91343 76 ALA 132 ASN 135 -0.58867 77 GLU 133 ASN 135 -1.45517 78 ASN 135 GLU 137 -1.28689 79 ASN 135 ALA 138 -0.51285 80 ALA 136 ALA 138 -1.05154 81 ALA 136 ASP 139 -0.51953 82 GLU 137 ASP 139 -1.75380 83 GLU 137 ARG 140 -0.60860 84 ALA 138 ARG 140 -1.22283 85 ALA 138 LYS 141 -0.60438 86 ASP 139 LYS 141 -1.22624 87 ASP 139 PHE 142 -0.42065 88 ARG 140 PHE 142 -0.75884 89 ARG 140 GLU 143 -0.49043 90 LYS 141 GLU 143 -1.52363 91 LYS 141 GLU 144 -0.41275 92 PHE 142 GLU 144 -0.84634 93 PHE 142 LEU 145 -0.37735 94 GLU 143 LEU 145 -1.43447 95 GLU 143 VAL 146 -0.40376 96 GLU 144 VAL 146 -0.75483 97 GLU 144 GLN 147 -0.35578 98 LEU 145 GLN 147 -1.06059 99 LEU 145 THR 148 -0.36959 100 VAL 146 THR 148 -0.70797 101 VAL 146 ARG 149 -0.45999 102 GLN 147 ARG 149 -1.22697 103 GLN 147 ASN 150 -0.44894 104 THR 148 ASN 150 -0.91898 105 THR 148 GLN 151 -0.33734 106 ARG 149 GLN 151 -1.47283 107 ARG 149 GLY 152 -0.47179 108 ASN 150 GLY 152 -1.00800 109 ASN 150 ASP 153 -0.34403 110 GLN 151 ASP 153 -1.12998 111 GLN 151 HIS 154 -0.56937 112 GLY 152 HIS 154 -1.75648 113 GLY 152 LEU 155 -0.80127 114 ASP 153 LEU 155 -1.36307 115 ASP 153 LEU 156 -0.62248 116 HIS 154 LEU 156 -1.13124 117 HIS 154 HIS 157 -0.57190 118 LEU 155 HIS 157 -0.99954 119 LEU 155 SER 158 -0.47117 120 LEU 156 SER 158 -0.87783 121 LEU 156 THR 159 -0.47640 122 HIS 157 THR 159 -0.93845 123 SER 158 ARG 160 -0.55108 124 SER 158 LYS 161 -0.38754 125 THR 159 LYS 161 -1.34333 126 THR 159 GLN 162 -0.34995 127 ARG 160 GLN 162 -0.56240 128 LYS 161 VAL 163 -1.37733 129 LYS 161 GLU 164 -0.44502 130 GLN 162 GLU 164 -0.94409 131 GLN 162 GLU 165 -0.37971 132 VAL 163 GLU 165 -1.24264 133 VAL 163 ALA 166 -0.43661 134 GLU 164 ALA 166 -1.21367 135 ALA 166 ASP 168 -1.00730 136 ALA 166 LYS 169 -0.48439 137 GLY 167 LYS 169 -0.68561 138 PRO 171 ASP 173 -1.18906 139 PRO 171 ASP 174 -0.62393 140 ALA 172 ASP 174 -1.36505 141 ALA 172 LYS 175 -0.46313 142 ASP 173 LYS 175 -0.85622 143 ASP 174 THR 176 -0.81559 144 ASP 174 ALA 177 -0.32883 145 LYS 175 ALA 177 -0.90341 146 LYS 175 ILE 178 -0.43298 147 THR 176 ILE 178 -1.02336 148 THR 176 GLU 179 -0.37737 149 ALA 177 GLU 179 -0.95095 150 ALA 177 SER 180 -0.48970 151 ILE 178 SER 180 -1.29378 152 ILE 178 ALA 181 -0.59440 153 GLU 179 ALA 181 -1.10698 154 GLU 179 LEU 182 -0.45169 155 SER 180 LEU 182 -1.10801 156 SER 180 THR 183 -0.44558 157 ALA 181 THR 183 -1.08876 158 ALA 181 ALA 184 -0.48223 159 LEU 182 ALA 184 -1.14490 160 LEU 182 LEU 185 -0.48967 161 THR 183 LEU 185 -1.13130 162 THR 183 GLU 186 -0.44267 163 ALA 184 GLU 186 -1.14431 164 ALA 184 THR 187 -0.59358 165 LEU 185 THR 187 -1.37396 166 LEU 185 ALA 188 -0.58338 167 GLU 186 ALA 188 -1.12306 168 GLU 186 LEU 189 -0.37504 169 THR 187 LEU 189 -1.06110 170 ALA 188 LYS 190 -0.69927 171 ASP 193 ALA 195 -0.99614 172 ASP 193 ALA 196 -0.40128 173 LYS 194 ALA 196 -1.15413 174 LYS 194 ILE 197 -0.59038 175 ALA 195 ILE 197 -1.36533 176 ALA 195 GLU 198 -0.80892 177 ALA 196 GLU 198 -1.36960 178 ALA 196 ALA 199 -0.47960 179 ILE 197 ALA 199 -0.87784 180 ILE 197 LYS 200 -0.47404 181 GLU 198 LYS 200 -1.21115 182 GLU 198 MET 201 -0.40351 183 ALA 199 MET 201 -0.87007 184 ALA 199 GLN 202 -0.39393 185 LYS 200 GLN 202 -1.51583 186 LYS 200 GLU 203 -0.52341 187 MET 201 GLU 203 -1.18696 188 MET 201 LEU 204 -0.55940 189 GLN 202 LEU 204 -1.65061 190 GLN 202 ALA 205 -0.79426 191 GLU 203 ALA 205 -1.41126 192 GLU 203 GLN 206 -0.38797 193 LEU 204 GLN 206 -0.88208 194 LEU 204 VAL 207 -0.34617 195 ALA 205 VAL 207 -0.63957 196 SER 208 LYS 210 -0.95906 197 SER 208 LEU 211 -0.40244 198 GLN 209 LEU 211 -0.88187 199 GLN 209 MET 212 -0.36948 200 LYS 210 MET 212 -1.20313 201 LYS 210 GLU 213 -0.50334 202 LEU 211 GLU 213 -1.35816 203 LEU 211 ILE 214 -0.73231 204 MET 212 ILE 214 -1.32040 205 MET 212 ALA 215 -0.62347 206 GLU 213 ALA 215 -1.03706 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.370953753651304 1 roznica 0.371413440562084 1 roznica 0.371872110067980 1 roznica 0.372329378969173 1 roznica 0.372784856500627 1 roznica 0.373238143626355 1 roznica 0.373688832427185 1 roznica 0.374136505661402 1 roznica 0.374580736466990 1 roznica 0.375021088240021 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 GLU 43 ARG 80 95 ASP 44 GLN 46 96 ASP 44 PRO 77 97 ASP 44 ALA 78 98 ASP 44 PRO 79 99 ASN 45 SER 47 100 ASN 45 PRO 77 101 GLN 46 ALA 48 102 SER 47 ASP 73 103 SER 47 GLY 74 104 ALA 48 ASN 71 105 ALA 48 LEU 72 106 ALA 48 ASP 73 107 ALA 48 THR 223 108 VAL 49 PHE 70 109 VAL 49 ASN 71 110 VAL 49 LEU 222 111 VAL 49 THR 223 112 SER 50 GLN 69 113 SER 50 PHE 70 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 ILE 51 PHE 70 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 PRO 79 GLY 81 140 ARG 80 MET 82 141 GLY 81 PRO 83 142 ILE 85 ALA 101 143 ILE 85 LYS 102 144 GLU 86 SER 100 145 GLU 86 ALA 101 146 VAL 87 VAL 99 147 VAL 87 SER 100 148 THR 88 HIS 98 149 THR 88 VAL 99 150 PHE 89 LEU 97 151 PHE 89 HIS 98 152 ASP 90 ILE 96 153 ASP 90 LEU 97 154 ILE 91 ALA 93 155 ILE 91 ASP 94 156 ILE 91 GLY 95 157 ILE 91 ILE 96 158 ILE 91 LEU 97 159 ASP 92 ASP 94 160 ASP 92 GLY 95 161 ALA 93 GLY 95 162 ASP 94 ILE 96 163 GLY 95 LYS 115 164 ILE 96 THR 113 165 ILE 96 ILE 114 166 ILE 96 LYS 115 167 LEU 97 ILE 112 168 LEU 97 THR 113 169 HIS 98 LYS 111 170 HIS 98 ILE 112 171 HIS 98 THR 113 172 VAL 99 GLN 110 173 VAL 99 LYS 111 174 SER 100 GLU 109 175 SER 100 GLN 110 176 ALA 101 LYS 108 177 ALA 101 GLU 109 178 LYS 102 LYS 104 179 LYS 102 SER 106 180 LYS 102 GLY 107 181 LYS 102 LYS 108 182 ASP 103 ASN 105 183 ASP 103 SER 106 184 LYS 104 SER 106 185 ASN 105 GLY 107 186 SER 106 LYS 108 187 ILE 114 ALA 116 188 LYS 115 SER 117 189 ALA 116 SER 118 190 LEU 120 GLU 122 191 LEU 120 ASP 123 192 LEU 120 GLU 124 193 ASN 121 ASP 123 194 ASN 121 GLU 124 195 ASN 121 ILE 125 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 GLU 122 GLN 126 199 ASP 123 ILE 125 200 ASP 123 GLN 126 201 ASP 123 LYS 127 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 VAL 129 ASP 131 215 VAL 129 ALA 132 216 ARG 130 ALA 132 217 ARG 130 GLU 133 218 ASP 131 GLU 133 219 ASP 131 ALA 134 220 ASP 131 ASN 135 221 ALA 132 ALA 134 222 ALA 132 ASN 135 223 GLU 133 ASN 135 224 ALA 134 ALA 136 225 ASN 135 GLU 137 226 ASN 135 ALA 138 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 GLU 137 ASP 139 230 GLU 137 ARG 140 231 GLU 137 LYS 141 232 ALA 138 ARG 140 233 ALA 138 LYS 141 234 ALA 138 PHE 142 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ASP 139 GLU 143 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 LYS 141 GLU 143 241 LYS 141 GLU 144 242 PHE 142 GLU 144 243 PHE 142 LEU 145 244 GLU 143 LEU 145 245 GLU 143 VAL 146 246 GLU 144 VAL 146 247 GLU 144 GLN 147 248 LEU 145 GLN 147 249 LEU 145 THR 148 250 LEU 145 ARG 149 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 THR 183 THR 187 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 ILE 197 MET 201 360 GLU 198 LYS 200 361 GLU 198 MET 201 362 ALA 199 MET 201 363 ALA 199 GLN 202 364 LYS 200 GLN 202 365 LYS 200 GLU 203 366 MET 201 GLU 203 367 MET 201 LEU 204 368 MET 201 ALA 205 369 GLN 202 LEU 204 370 GLN 202 ALA 205 371 GLN 202 GLN 206 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 ALA 205 SER 208 378 GLN 206 SER 208 379 VAL 207 GLN 209 380 SER 208 LYS 210 381 SER 208 LEU 211 382 GLN 209 LEU 211 383 GLN 209 MET 212 384 LYS 210 MET 212 385 LYS 210 GLU 213 386 LYS 210 ILE 214 387 LEU 211 GLU 213 388 LEU 211 ILE 214 389 LEU 211 ALA 215 390 MET 212 ILE 214 391 MET 212 ALA 215 392 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.384786782393 VDW energy between peptide-group centers: -389.754679826527 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.52833 2 VAL 7 ASN 28 -0.57364 3 VAL 7 THR 29 -0.60186 4 PRO 9 LYS 27 -0.37316 5 LEU 10 ALA 26 -0.42039 6 LEU 10 GLN 55 -0.49895 7 SER 11 ILE 25 -0.73131 8 SER 11 GLN 55 -0.87066 9 LEU 12 THR 23 -0.49438 10 LEU 12 LEU 24 -0.39372 11 LEU 12 LEU 54 -0.67719 12 GLY 13 MET 21 -0.33752 13 GLY 13 THR 22 -0.43611 14 GLY 13 VAL 53 -0.56443 15 ILE 14 MET 21 -0.43607 16 GLU 15 GLY 19 -0.45572 17 GLU 15 VAL 20 -0.81685 18 THR 16 GLY 18 -1.27683 19 THR 16 LEU 221 -0.30131 20 GLY 19 ARG 60 -0.65324 21 VAL 20 LYS 59 -0.45321 22 VAL 20 ARG 60 -0.58870 23 ALA 26 ASN 28 -0.52330 24 PRO 32 ILE 91 -0.36961 25 THR 33 ASP 90 -0.48311 26 LYS 34 THR 88 -0.31782 27 LYS 34 PHE 89 -0.45394 28 HIS 35 THR 88 -0.44481 29 SER 36 VAL 87 -0.39309 30 PHE 39 ARG 219 -0.78173 31 SER 40 LEU 220 -0.33404 32 THR 41 ARG 80 -0.30140 33 THR 41 LEU 220 -0.33848 34 GLU 43 ASN 45 -0.73230 35 GLU 43 PRO 79 -0.63443 36 ASP 44 ALA 78 -0.31023 37 SER 47 ASP 73 -0.33225 38 SER 47 GLY 74 -0.36151 39 ALA 48 LEU 72 -0.45438 40 VAL 49 THR 223 -0.82718 41 SER 50 PHE 70 -0.76912 42 ILE 51 GLN 69 -1.00487 43 HIS 52 GLY 68 -0.64025 44 VAL 53 SER 66 -0.86481 45 LEU 54 ASN 64 -0.32327 46 LEU 54 LYS 65 -0.53864 47 GLN 55 ASN 64 -0.31731 48 ARG 60 ALA 62 -0.95161 49 ALA 61 ASP 63 -0.87119 50 ILE 85 ALA 101 -0.45369 51 ILE 85 LYS 102 -0.30421 52 GLU 86 ALA 101 -0.33020 53 PHE 89 HIS 98 -0.42047 54 ASP 90 LEU 97 -0.61737 55 ILE 91 GLY 95 -0.45614 56 ILE 91 ILE 96 -0.44578 57 ASP 92 ASP 94 -0.86265 58 ILE 96 ILE 114 -0.34081 59 LEU 97 THR 113 -0.59190 60 HIS 98 ILE 112 -0.60118 61 VAL 99 LYS 111 -0.47101 62 SER 100 GLU 109 -0.38743 63 SER 100 GLN 110 -0.55516 64 ALA 101 LYS 108 -0.31329 65 ALA 101 GLU 109 -0.30558 66 LYS 102 GLY 107 -0.47025 67 ASP 103 ASN 105 -0.72127 68 LYS 115 SER 117 -0.88690 69 LEU 120 GLU 124 -0.43923 70 ASN 121 ASP 123 -1.10587 71 ASN 121 GLU 124 -0.67730 72 GLU 122 GLU 124 -1.67886 73 GLU 122 ILE 125 -0.58641 74 ASP 123 ILE 125 -1.08417 75 ASP 123 GLN 126 -0.49150 76 GLU 124 GLN 126 -1.51379 77 GLU 124 LYS 127 -0.69456 78 ILE 125 LYS 127 -1.61142 79 ILE 125 MET 128 -0.41071 80 GLN 126 MET 128 -1.21812 81 GLN 126 VAL 129 -0.63108 82 LYS 127 VAL 129 -1.42975 83 LYS 127 ARG 130 -0.45914 84 MET 128 ARG 130 -0.71507 85 MET 128 ASP 131 -0.39095 86 VAL 129 ASP 131 -1.05396 87 ARG 130 ALA 132 -0.54192 88 ASP 131 GLU 133 -1.31106 89 ASP 131 ALA 134 -0.43933 90 ALA 132 ALA 134 -0.90900 91 ALA 132 ASN 135 -0.62027 92 GLU 133 ASN 135 -1.57745 93 ASN 135 GLU 137 -1.22756 94 ASN 135 ALA 138 -0.50025 95 ALA 136 ALA 138 -1.05346 96 ALA 136 ASP 139 -0.52259 97 GLU 137 ASP 139 -1.81708 98 GLU 137 ARG 140 -0.61888 99 ALA 138 ARG 140 -1.20584 100 ALA 138 LYS 141 -0.60505 101 ASP 139 LYS 141 -1.22020 102 ASP 139 PHE 142 -0.41000 103 ARG 140 PHE 142 -0.74516 104 ARG 140 GLU 143 -0.48431 105 LYS 141 GLU 143 -1.49304 106 LYS 141 GLU 144 -0.41215 107 PHE 142 GLU 144 -0.85558 108 PHE 142 LEU 145 -0.37828 109 GLU 143 LEU 145 -1.47179 110 GLU 143 VAL 146 -0.41081 111 GLU 144 VAL 146 -0.75183 112 GLU 144 GLN 147 -0.35724 113 LEU 145 GLN 147 -1.07009 114 LEU 145 THR 148 -0.36484 115 VAL 146 THR 148 -0.69817 116 VAL 146 ARG 149 -0.45391 117 GLN 147 ARG 149 -1.21386 118 GLN 147 ASN 150 -0.44612 119 THR 148 ASN 150 -0.91186 120 THR 148 GLN 151 -0.33679 121 ARG 149 GLN 151 -1.50980 122 ARG 149 GLY 152 -0.47850 123 ASN 150 GLY 152 -1.00309 124 ASN 150 ASP 153 -0.34124 125 GLN 151 ASP 153 -1.11426 126 GLN 151 HIS 154 -0.56685 127 GLY 152 HIS 154 -1.77446 128 GLY 152 LEU 155 -0.80728 129 ASP 153 LEU 155 -1.37159 130 ASP 153 LEU 156 -0.63078 131 HIS 154 LEU 156 -1.14471 132 HIS 154 HIS 157 -0.57248 133 LEU 155 HIS 157 -0.99840 134 LEU 155 SER 158 -0.46676 135 LEU 156 SER 158 -0.87465 136 LEU 156 THR 159 -0.47809 137 HIS 157 THR 159 -0.93390 138 SER 158 ARG 160 -0.54057 139 SER 158 LYS 161 -0.38060 140 THR 159 LYS 161 -1.32585 141 THR 159 GLN 162 -0.35112 142 ARG 160 GLN 162 -0.56447 143 LYS 161 VAL 163 -1.42252 144 LYS 161 GLU 164 -0.45025 145 GLN 162 GLU 164 -0.91873 146 GLN 162 GLU 165 -0.37213 147 VAL 163 GLU 165 -1.22713 148 VAL 163 ALA 166 -0.43581 149 GLU 164 ALA 166 -1.23914 150 ALA 166 ASP 168 -1.00384 151 ALA 166 LYS 169 -0.48506 152 GLY 167 LYS 169 -0.68708 153 PRO 171 ASP 173 -1.18300 154 PRO 171 ASP 174 -0.62073 155 ALA 172 ASP 174 -1.35310 156 ALA 172 LYS 175 -0.46145 157 ASP 173 LYS 175 -0.85900 158 ASP 174 THR 176 -0.81716 159 ASP 174 ALA 177 -0.32866 160 LYS 175 ALA 177 -0.90320 161 LYS 175 ILE 178 -0.43413 162 THR 176 ILE 178 -1.02398 163 THR 176 GLU 179 -0.37784 164 ALA 177 GLU 179 -0.96248 165 ALA 177 SER 180 -0.49272 166 ILE 178 SER 180 -1.29263 167 ILE 178 ALA 181 -0.59416 168 GLU 179 ALA 181 -1.10908 169 GLU 179 LEU 182 -0.45041 170 SER 180 LEU 182 -1.11037 171 SER 180 THR 183 -0.44558 172 ALA 181 THR 183 -1.08497 173 ALA 181 ALA 184 -0.47938 174 LEU 182 ALA 184 -1.14279 175 LEU 182 LEU 185 -0.48682 176 THR 183 LEU 185 -1.12081 177 THR 183 GLU 186 -0.44297 178 ALA 184 GLU 186 -1.15182 179 ALA 184 THR 187 -0.59507 180 LEU 185 THR 187 -1.37499 181 LEU 185 ALA 188 -0.58389 182 GLU 186 ALA 188 -1.11697 183 GLU 186 LEU 189 -0.37562 184 THR 187 LEU 189 -1.06966 185 ALA 188 LYS 190 -0.69725 186 ASP 193 ALA 195 -0.99495 187 ASP 193 ALA 196 -0.39962 188 LYS 194 ALA 196 -1.14802 189 LYS 194 ILE 197 -0.59173 190 ALA 195 ILE 197 -1.36813 191 ALA 195 GLU 198 -0.81565 192 ALA 196 GLU 198 -1.37550 193 ALA 196 ALA 199 -0.48329 194 ILE 197 ALA 199 -0.88012 195 ILE 197 LYS 200 -0.47339 196 GLU 198 LYS 200 -1.19928 197 GLU 198 MET 201 -0.40270 198 ALA 199 MET 201 -0.87302 199 ALA 199 GLN 202 -0.39415 200 LYS 200 GLN 202 -1.52984 201 LYS 200 GLU 203 -0.52455 202 MET 201 GLU 203 -1.17911 203 MET 201 LEU 204 -0.55895 204 GLN 202 LEU 204 -1.64450 205 GLN 202 ALA 205 -0.79915 206 GLU 203 ALA 205 -1.42207 207 GLU 203 GLN 206 -0.39065 208 LEU 204 GLN 206 -0.87791 209 LEU 204 VAL 207 -0.34434 210 ALA 205 VAL 207 -0.63712 211 SER 208 LYS 210 -0.96897 212 SER 208 LEU 211 -0.40402 213 GLN 209 LEU 211 -0.87634 214 GLN 209 MET 212 -0.36982 215 LYS 210 MET 212 -1.21646 216 LYS 210 GLU 213 -0.50854 217 LEU 211 GLU 213 -1.36185 218 LEU 211 ILE 214 -0.74126 219 MET 212 ILE 214 -1.33098 220 MET 212 ALA 215 -0.62298 221 GLU 213 ALA 215 -1.02706 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.52833 2 VAL 7 THR 29 -0.60186 3 PRO 9 LYS 27 -0.37316 4 LEU 10 ALA 26 -0.42039 5 SER 11 ILE 25 -0.73131 6 SER 11 GLN 55 -0.87066 7 LEU 12 THR 23 -0.49438 8 LEU 12 LEU 54 -0.67719 9 GLY 13 THR 22 -0.43611 10 GLY 13 VAL 53 -0.56443 11 ILE 14 MET 21 -0.43607 12 GLU 15 VAL 20 -0.81685 13 THR 16 GLY 18 -1.27683 14 THR 16 LEU 221 -0.30131 15 GLY 19 ARG 60 -0.65324 16 VAL 20 LYS 59 -0.45321 17 ALA 26 ASN 28 -0.52330 18 PRO 32 ILE 91 -0.36961 19 THR 33 ASP 90 -0.48311 20 LYS 34 PHE 89 -0.45394 21 HIS 35 THR 88 -0.44481 22 SER 36 VAL 87 -0.39309 23 PHE 39 ARG 219 -0.78173 24 THR 41 ARG 80 -0.30140 25 THR 41 LEU 220 -0.33848 26 GLU 43 ASN 45 -0.73230 27 GLU 43 PRO 79 -0.63443 28 ASP 44 ALA 78 -0.31023 29 SER 47 GLY 74 -0.36151 30 ALA 48 LEU 72 -0.45438 31 VAL 49 THR 223 -0.82718 32 SER 50 PHE 70 -0.76912 33 ILE 51 GLN 69 -1.00487 34 HIS 52 GLY 68 -0.64025 35 VAL 53 SER 66 -0.86481 36 LEU 54 LYS 65 -0.53864 37 GLN 55 ASN 64 -0.31731 38 ARG 60 ALA 62 -0.95161 39 ALA 61 ASP 63 -0.87119 40 ILE 85 ALA 101 -0.45369 41 PHE 89 HIS 98 -0.42047 42 ASP 90 LEU 97 -0.61737 43 ILE 91 GLY 95 -0.45614 44 ASP 92 ASP 94 -0.86265 45 ILE 96 ILE 114 -0.34081 46 LEU 97 THR 113 -0.59190 47 HIS 98 ILE 112 -0.60118 48 VAL 99 LYS 111 -0.47101 49 SER 100 GLN 110 -0.55516 50 ALA 101 LYS 108 -0.31329 51 LYS 102 GLY 107 -0.47025 52 ASP 103 ASN 105 -0.72127 53 LYS 115 SER 117 -0.88690 54 LEU 120 GLU 124 -0.43923 55 ASN 121 ASP 123 -1.10587 56 ASN 121 GLU 124 -0.67730 57 GLU 122 GLU 124 -1.67886 58 GLU 122 ILE 125 -0.58641 59 ASP 123 ILE 125 -1.08417 60 ASP 123 GLN 126 -0.49150 61 GLU 124 GLN 126 -1.51379 62 GLU 124 LYS 127 -0.69456 63 ILE 125 LYS 127 -1.61142 64 ILE 125 MET 128 -0.41071 65 GLN 126 MET 128 -1.21812 66 GLN 126 VAL 129 -0.63108 67 LYS 127 VAL 129 -1.42975 68 LYS 127 ARG 130 -0.45914 69 MET 128 ARG 130 -0.71507 70 MET 128 ASP 131 -0.39095 71 VAL 129 ASP 131 -1.05396 72 ARG 130 ALA 132 -0.54192 73 ASP 131 GLU 133 -1.31106 74 ASP 131 ALA 134 -0.43933 75 ALA 132 ALA 134 -0.90900 76 ALA 132 ASN 135 -0.62027 77 GLU 133 ASN 135 -1.57745 78 ASN 135 GLU 137 -1.22756 79 ASN 135 ALA 138 -0.50025 80 ALA 136 ALA 138 -1.05346 81 ALA 136 ASP 139 -0.52259 82 GLU 137 ASP 139 -1.81708 83 GLU 137 ARG 140 -0.61888 84 ALA 138 ARG 140 -1.20584 85 ALA 138 LYS 141 -0.60505 86 ASP 139 LYS 141 -1.22020 87 ASP 139 PHE 142 -0.41000 88 ARG 140 PHE 142 -0.74516 89 ARG 140 GLU 143 -0.48431 90 LYS 141 GLU 143 -1.49304 91 LYS 141 GLU 144 -0.41215 92 PHE 142 GLU 144 -0.85558 93 PHE 142 LEU 145 -0.37828 94 GLU 143 LEU 145 -1.47179 95 GLU 143 VAL 146 -0.41081 96 GLU 144 VAL 146 -0.75183 97 GLU 144 GLN 147 -0.35724 98 LEU 145 GLN 147 -1.07009 99 LEU 145 THR 148 -0.36484 100 VAL 146 THR 148 -0.69817 101 VAL 146 ARG 149 -0.45391 102 GLN 147 ARG 149 -1.21386 103 GLN 147 ASN 150 -0.44612 104 THR 148 ASN 150 -0.91186 105 THR 148 GLN 151 -0.33679 106 ARG 149 GLN 151 -1.50980 107 ARG 149 GLY 152 -0.47850 108 ASN 150 GLY 152 -1.00309 109 ASN 150 ASP 153 -0.34124 110 GLN 151 ASP 153 -1.11426 111 GLN 151 HIS 154 -0.56685 112 GLY 152 HIS 154 -1.77446 113 GLY 152 LEU 155 -0.80728 114 ASP 153 LEU 155 -1.37159 115 ASP 153 LEU 156 -0.63078 116 HIS 154 LEU 156 -1.14471 117 HIS 154 HIS 157 -0.57248 118 LEU 155 HIS 157 -0.99840 119 LEU 155 SER 158 -0.46676 120 LEU 156 SER 158 -0.87465 121 LEU 156 THR 159 -0.47809 122 HIS 157 THR 159 -0.93390 123 SER 158 ARG 160 -0.54057 124 SER 158 LYS 161 -0.38060 125 THR 159 LYS 161 -1.32585 126 THR 159 GLN 162 -0.35112 127 ARG 160 GLN 162 -0.56447 128 LYS 161 VAL 163 -1.42252 129 LYS 161 GLU 164 -0.45025 130 GLN 162 GLU 164 -0.91873 131 GLN 162 GLU 165 -0.37213 132 VAL 163 GLU 165 -1.22713 133 VAL 163 ALA 166 -0.43581 134 GLU 164 ALA 166 -1.23914 135 ALA 166 ASP 168 -1.00384 136 ALA 166 LYS 169 -0.48506 137 GLY 167 LYS 169 -0.68708 138 PRO 171 ASP 173 -1.18300 139 PRO 171 ASP 174 -0.62073 140 ALA 172 ASP 174 -1.35310 141 ALA 172 LYS 175 -0.46145 142 ASP 173 LYS 175 -0.85900 143 ASP 174 THR 176 -0.81716 144 ASP 174 ALA 177 -0.32866 145 LYS 175 ALA 177 -0.90320 146 LYS 175 ILE 178 -0.43413 147 THR 176 ILE 178 -1.02398 148 THR 176 GLU 179 -0.37784 149 ALA 177 GLU 179 -0.96248 150 ALA 177 SER 180 -0.49272 151 ILE 178 SER 180 -1.29263 152 ILE 178 ALA 181 -0.59416 153 GLU 179 ALA 181 -1.10908 154 GLU 179 LEU 182 -0.45041 155 SER 180 LEU 182 -1.11037 156 SER 180 THR 183 -0.44558 157 ALA 181 THR 183 -1.08497 158 ALA 181 ALA 184 -0.47938 159 LEU 182 ALA 184 -1.14279 160 LEU 182 LEU 185 -0.48682 161 THR 183 LEU 185 -1.12081 162 THR 183 GLU 186 -0.44297 163 ALA 184 GLU 186 -1.15182 164 ALA 184 THR 187 -0.59507 165 LEU 185 THR 187 -1.37499 166 LEU 185 ALA 188 -0.58389 167 GLU 186 ALA 188 -1.11697 168 GLU 186 LEU 189 -0.37562 169 THR 187 LEU 189 -1.06966 170 ALA 188 LYS 190 -0.69725 171 ASP 193 ALA 195 -0.99495 172 ASP 193 ALA 196 -0.39962 173 LYS 194 ALA 196 -1.14802 174 LYS 194 ILE 197 -0.59173 175 ALA 195 ILE 197 -1.36813 176 ALA 195 GLU 198 -0.81565 177 ALA 196 GLU 198 -1.37550 178 ALA 196 ALA 199 -0.48329 179 ILE 197 ALA 199 -0.88012 180 ILE 197 LYS 200 -0.47339 181 GLU 198 LYS 200 -1.19928 182 GLU 198 MET 201 -0.40270 183 ALA 199 MET 201 -0.87302 184 ALA 199 GLN 202 -0.39415 185 LYS 200 GLN 202 -1.52984 186 LYS 200 GLU 203 -0.52455 187 MET 201 GLU 203 -1.17911 188 MET 201 LEU 204 -0.55895 189 GLN 202 LEU 204 -1.64450 190 GLN 202 ALA 205 -0.79915 191 GLU 203 ALA 205 -1.42207 192 GLU 203 GLN 206 -0.39065 193 LEU 204 GLN 206 -0.87791 194 LEU 204 VAL 207 -0.34434 195 ALA 205 VAL 207 -0.63712 196 SER 208 LYS 210 -0.96897 197 SER 208 LEU 211 -0.40402 198 GLN 209 LEU 211 -0.87634 199 GLN 209 MET 212 -0.36982 200 LYS 210 MET 212 -1.21646 201 LYS 210 GLU 213 -0.50854 202 LEU 211 GLU 213 -1.36185 203 LEU 211 ILE 214 -0.74126 204 MET 212 ILE 214 -1.33098 205 MET 212 ALA 215 -0.62298 206 GLU 213 ALA 215 -1.02706 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.375457111083376 1 roznica 0.375888352859179 1 roznica 0.376314348766916 1 roznica 0.376734625578435 1 roznica 0.377148702388838 1 roznica 0.377556091576787 1 roznica 0.377956299895739 1 roznica 0.378348829741828 1 roznica 0.378733180536593 1 roznica 0.379108850257251 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 PRO 79 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 ASN 45 PRO 77 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 ILE 51 PHE 70 118 HIS 52 SER 66 119 HIS 52 LEU 67 120 HIS 52 GLY 68 121 HIS 52 GLN 69 122 VAL 53 LYS 65 123 VAL 53 SER 66 124 VAL 53 LEU 67 125 LEU 54 ASN 64 126 LEU 54 LYS 65 127 LEU 54 SER 66 128 GLN 55 ASN 64 129 GLY 56 ARG 58 130 GLU 57 LYS 59 131 ARG 58 ARG 60 132 LYS 59 ALA 61 133 ARG 60 ALA 62 134 ARG 60 ASP 63 135 ALA 61 ASP 63 136 ALA 62 ASN 64 137 LYS 65 LEU 67 138 SER 66 GLY 68 139 ILE 75 PRO 77 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 SER 106 LYS 108 188 ILE 114 ALA 116 189 LYS 115 SER 117 190 ALA 116 SER 118 191 LEU 120 GLU 122 192 LEU 120 ASP 123 193 LEU 120 GLU 124 194 ASN 121 ASP 123 195 ASN 121 GLU 124 196 ASN 121 ILE 125 197 GLU 122 GLU 124 198 GLU 122 ILE 125 199 GLU 122 GLN 126 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 ASP 123 LYS 127 203 GLU 124 GLN 126 204 GLU 124 LYS 127 205 ILE 125 LYS 127 206 ILE 125 MET 128 207 GLN 126 MET 128 208 GLN 126 VAL 129 209 GLN 126 ARG 130 210 LYS 127 VAL 129 211 LYS 127 ARG 130 212 LYS 127 ASP 131 213 MET 128 ARG 130 214 MET 128 ASP 131 215 VAL 129 ASP 131 216 VAL 129 ALA 132 217 ARG 130 ALA 132 218 ARG 130 GLU 133 219 ASP 131 GLU 133 220 ASP 131 ALA 134 221 ASP 131 ASN 135 222 ALA 132 ALA 134 223 ALA 132 ASN 135 224 GLU 133 ASN 135 225 ALA 134 ALA 136 226 ASN 135 GLU 137 227 ASN 135 ALA 138 228 ALA 136 ALA 138 229 ALA 136 ASP 139 230 GLU 137 ASP 139 231 GLU 137 ARG 140 232 GLU 137 LYS 141 233 ALA 138 ARG 140 234 ALA 138 LYS 141 235 ALA 138 PHE 142 236 ASP 139 LYS 141 237 ASP 139 PHE 142 238 ASP 139 GLU 143 239 ARG 140 PHE 142 240 ARG 140 GLU 143 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 LEU 145 GLN 147 250 LEU 145 THR 148 251 LEU 145 ARG 149 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLN 151 LEU 155 266 GLY 152 HIS 154 267 GLY 152 LEU 155 268 GLY 152 LEU 156 269 ASP 153 LEU 155 270 ASP 153 LEU 156 271 ASP 153 HIS 157 272 HIS 154 LEU 156 273 HIS 154 HIS 157 274 HIS 154 SER 158 275 LEU 155 HIS 157 276 LEU 155 SER 158 277 LEU 155 THR 159 278 LEU 156 SER 158 279 LEU 156 THR 159 280 HIS 157 THR 159 281 HIS 157 ARG 160 282 SER 158 ARG 160 283 SER 158 LYS 161 284 SER 158 GLN 162 285 THR 159 LYS 161 286 THR 159 GLN 162 287 ARG 160 GLN 162 288 ARG 160 VAL 163 289 LYS 161 VAL 163 290 LYS 161 GLU 164 291 GLN 162 GLU 164 292 GLN 162 GLU 165 293 VAL 163 GLU 165 294 VAL 163 ALA 166 295 GLU 164 ALA 166 296 GLU 165 GLY 167 297 ALA 166 ASP 168 298 ALA 166 LYS 169 299 GLY 167 LYS 169 300 ASP 168 LEU 170 301 LEU 170 ALA 172 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 THR 183 THR 187 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 ILE 197 MET 201 360 GLU 198 LYS 200 361 GLU 198 MET 201 362 ALA 199 MET 201 363 ALA 199 GLN 202 364 LYS 200 GLN 202 365 LYS 200 GLU 203 366 MET 201 GLU 203 367 MET 201 LEU 204 368 MET 201 ALA 205 369 GLN 202 LEU 204 370 GLN 202 ALA 205 371 GLN 202 GLN 206 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.568941459807 VDW energy between peptide-group centers: -388.676115095865 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.52068 2 VAL 7 ASN 28 -0.57468 3 VAL 7 THR 29 -0.60268 4 PRO 9 LYS 27 -0.37167 5 LEU 10 ALA 26 -0.41914 6 LEU 10 GLN 55 -0.49657 7 SER 11 ILE 25 -0.72597 8 SER 11 GLN 55 -0.86952 9 LEU 12 THR 23 -0.49331 10 LEU 12 LEU 24 -0.39259 11 LEU 12 LEU 54 -0.67362 12 GLY 13 MET 21 -0.34273 13 GLY 13 THR 22 -0.44323 14 GLY 13 VAL 53 -0.56447 15 ILE 14 MET 21 -0.43974 16 GLU 15 GLY 19 -0.45362 17 GLU 15 VAL 20 -0.81657 18 THR 16 GLY 18 -1.26420 19 GLY 19 ARG 60 -0.64656 20 VAL 20 LYS 59 -0.45395 21 VAL 20 ARG 60 -0.58321 22 ALA 26 ASN 28 -0.52300 23 PRO 32 ILE 91 -0.36727 24 THR 33 ASP 90 -0.48332 25 LYS 34 THR 88 -0.31643 26 LYS 34 PHE 89 -0.45229 27 HIS 35 THR 88 -0.44201 28 SER 36 VAL 87 -0.39312 29 PHE 39 ARG 219 -0.77902 30 SER 40 LEU 220 -0.33687 31 THR 41 ARG 80 -0.30113 32 THR 41 LEU 220 -0.34151 33 GLU 43 ASN 45 -0.73348 34 GLU 43 PRO 79 -0.66163 35 ASP 44 ALA 78 -0.31226 36 SER 47 ASP 73 -0.33090 37 SER 47 GLY 74 -0.36063 38 ALA 48 LEU 72 -0.45835 39 VAL 49 THR 223 -0.82786 40 SER 50 PHE 70 -0.77448 41 ILE 51 GLN 69 -1.00964 42 HIS 52 GLY 68 -0.64207 43 VAL 53 SER 66 -0.86234 44 LEU 54 ASN 64 -0.32473 45 LEU 54 LYS 65 -0.53631 46 GLN 55 ASN 64 -0.31823 47 ARG 60 ALA 62 -0.95494 48 ALA 61 ASP 63 -0.87506 49 ILE 85 ALA 101 -0.45067 50 ILE 85 LYS 102 -0.30395 51 GLU 86 ALA 101 -0.33034 52 PHE 89 HIS 98 -0.41809 53 ASP 90 LEU 97 -0.61209 54 ILE 91 GLY 95 -0.45548 55 ILE 91 ILE 96 -0.44750 56 ASP 92 ASP 94 -0.86525 57 ILE 96 ILE 114 -0.34187 58 LEU 97 THR 113 -0.59688 59 HIS 98 ILE 112 -0.60330 60 VAL 99 LYS 111 -0.47649 61 SER 100 GLU 109 -0.39033 62 SER 100 GLN 110 -0.56193 63 ALA 101 LYS 108 -0.31362 64 ALA 101 GLU 109 -0.30741 65 LYS 102 GLY 107 -0.46506 66 ASP 103 ASN 105 -0.73097 67 LYS 115 SER 117 -0.88778 68 LEU 120 GLU 124 -0.44242 69 ASN 121 ASP 123 -1.11293 70 ASN 121 GLU 124 -0.70472 71 GLU 122 GLU 124 -1.76211 72 GLU 122 ILE 125 -0.59825 73 ASP 123 ILE 125 -1.06360 74 ASP 123 GLN 126 -0.48381 75 GLU 124 GLN 126 -1.47871 76 GLU 124 LYS 127 -0.69524 77 ILE 125 LYS 127 -1.64513 78 ILE 125 MET 128 -0.41307 79 GLN 126 MET 128 -1.24013 80 GLN 126 VAL 129 -0.63637 81 LYS 127 VAL 129 -1.39195 82 LYS 127 ARG 130 -0.45222 83 MET 128 ARG 130 -0.70785 84 MET 128 ASP 131 -0.39094 85 VAL 129 ASP 131 -1.05745 86 ARG 130 ALA 132 -0.52947 87 ASP 131 GLU 133 -1.26650 88 ASP 131 ALA 134 -0.43410 89 ALA 132 ALA 134 -0.90285 90 ALA 132 ASN 135 -0.64745 91 GLU 133 ASN 135 -1.68798 92 ASN 135 GLU 137 -1.17811 93 ASN 135 ALA 138 -0.49012 94 ALA 136 ALA 138 -1.05432 95 ALA 136 ASP 139 -0.52453 96 GLU 137 ASP 139 -1.86557 97 GLU 137 ARG 140 -0.62590 98 ALA 138 ARG 140 -1.19222 99 ALA 138 LYS 141 -0.60551 100 ASP 139 LYS 141 -1.21355 101 ASP 139 PHE 142 -0.40231 102 ARG 140 PHE 142 -0.73775 103 ARG 140 GLU 143 -0.47952 104 LYS 141 GLU 143 -1.46053 105 LYS 141 GLU 144 -0.41124 106 PHE 142 GLU 144 -0.86330 107 PHE 142 LEU 145 -0.37814 108 GLU 143 LEU 145 -1.50387 109 GLU 143 VAL 146 -0.41717 110 GLU 144 VAL 146 -0.75010 111 GLU 144 GLN 147 -0.35860 112 LEU 145 GLN 147 -1.07671 113 LEU 145 THR 148 -0.36124 114 VAL 146 THR 148 -0.69216 115 VAL 146 ARG 149 -0.44809 116 GLN 147 ARG 149 -1.19662 117 GLN 147 ASN 150 -0.44317 118 THR 148 ASN 150 -0.90640 119 THR 148 GLN 151 -0.33635 120 ARG 149 GLN 151 -1.54701 121 ARG 149 GLY 152 -0.48459 122 ASN 150 GLY 152 -0.99672 123 ASN 150 ASP 153 -0.33856 124 GLN 151 ASP 153 -1.10046 125 GLN 151 HIS 154 -0.56427 126 GLY 152 HIS 154 -1.79258 127 GLY 152 LEU 155 -0.81357 128 ASP 153 LEU 155 -1.38066 129 ASP 153 LEU 156 -0.63884 130 HIS 154 LEU 156 -1.15681 131 HIS 154 HIS 157 -0.57371 132 LEU 155 HIS 157 -0.99899 133 LEU 155 SER 158 -0.46274 134 LEU 156 SER 158 -0.86963 135 LEU 156 THR 159 -0.47846 136 HIS 157 THR 159 -0.92677 137 SER 158 ARG 160 -0.53373 138 SER 158 LYS 161 -0.37488 139 THR 159 LYS 161 -1.30493 140 THR 159 GLN 162 -0.35227 141 ARG 160 GLN 162 -0.56648 142 LYS 161 VAL 163 -1.46448 143 LYS 161 GLU 164 -0.45501 144 GLN 162 GLU 164 -0.89321 145 GLN 162 GLU 165 -0.36556 146 VAL 163 GLU 165 -1.21332 147 VAL 163 ALA 166 -0.43512 148 GLU 164 ALA 166 -1.25688 149 ALA 166 ASP 168 -1.00008 150 ALA 166 LYS 169 -0.48635 151 GLY 167 LYS 169 -0.68829 152 PRO 171 ASP 173 -1.17901 153 PRO 171 ASP 174 -0.61721 154 ALA 172 ASP 174 -1.33921 155 ALA 172 LYS 175 -0.46045 156 ASP 173 LYS 175 -0.86418 157 ASP 174 THR 176 -0.81781 158 ASP 174 ALA 177 -0.32895 159 LYS 175 ALA 177 -0.90171 160 LYS 175 ILE 178 -0.43501 161 THR 176 ILE 178 -1.02513 162 THR 176 GLU 179 -0.37825 163 ALA 177 GLU 179 -0.96991 164 ALA 177 SER 180 -0.49588 165 ILE 178 SER 180 -1.29490 166 ILE 178 ALA 181 -0.59337 167 GLU 179 ALA 181 -1.10551 168 GLU 179 LEU 182 -0.44875 169 SER 180 LEU 182 -1.10969 170 SER 180 THR 183 -0.44517 171 ALA 181 THR 183 -1.08194 172 ALA 181 ALA 184 -0.47717 173 LEU 182 ALA 184 -1.13954 174 LEU 182 LEU 185 -0.48400 175 THR 183 LEU 185 -1.11302 176 THR 183 GLU 186 -0.44316 177 ALA 184 GLU 186 -1.15751 178 ALA 184 THR 187 -0.59719 179 LEU 185 THR 187 -1.38075 180 LEU 185 ALA 188 -0.58545 181 GLU 186 ALA 188 -1.11319 182 GLU 186 LEU 189 -0.37589 183 THR 187 LEU 189 -1.07665 184 ALA 188 LYS 190 -0.69563 185 ASP 193 ALA 195 -0.99476 186 ASP 193 ALA 196 -0.39850 187 LYS 194 ALA 196 -1.14573 188 LYS 194 ILE 197 -0.59317 189 ALA 195 ILE 197 -1.37115 190 ALA 195 GLU 198 -0.82110 191 ALA 196 GLU 198 -1.37932 192 ALA 196 ALA 199 -0.48668 193 ILE 197 ALA 199 -0.88535 194 ILE 197 LYS 200 -0.47328 195 GLU 198 LYS 200 -1.18649 196 GLU 198 MET 201 -0.40218 197 ALA 199 MET 201 -0.87843 198 ALA 199 GLN 202 -0.39413 199 LYS 200 GLN 202 -1.54105 200 LYS 200 GLU 203 -0.52579 201 MET 201 GLU 203 -1.17472 202 MET 201 LEU 204 -0.55878 203 GLN 202 LEU 204 -1.64172 204 GLN 202 ALA 205 -0.80408 205 GLU 203 ALA 205 -1.43109 206 GLU 203 GLN 206 -0.39333 207 LEU 204 GLN 206 -0.87650 208 LEU 204 VAL 207 -0.34248 209 ALA 205 VAL 207 -0.63435 210 SER 208 LYS 210 -0.97855 211 SER 208 LEU 211 -0.40581 212 GLN 209 LEU 211 -0.87305 213 GLN 209 MET 212 -0.36996 214 LYS 210 MET 212 -1.22445 215 LYS 210 GLU 213 -0.51315 216 LEU 211 GLU 213 -1.36655 217 LEU 211 ILE 214 -0.74990 218 MET 212 ILE 214 -1.34284 219 MET 212 ALA 215 -0.62264 220 GLU 213 ALA 215 -1.01610 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.52068 2 VAL 7 THR 29 -0.60268 3 PRO 9 LYS 27 -0.37167 4 LEU 10 ALA 26 -0.41914 5 SER 11 ILE 25 -0.72597 6 SER 11 GLN 55 -0.86952 7 LEU 12 THR 23 -0.49331 8 LEU 12 LEU 54 -0.67362 9 GLY 13 THR 22 -0.44323 10 GLY 13 VAL 53 -0.56447 11 ILE 14 MET 21 -0.43974 12 GLU 15 VAL 20 -0.81657 13 THR 16 GLY 18 -1.26420 14 GLY 19 ARG 60 -0.64656 15 VAL 20 LYS 59 -0.45395 16 ALA 26 ASN 28 -0.52300 17 PRO 32 ILE 91 -0.36727 18 THR 33 ASP 90 -0.48332 19 LYS 34 PHE 89 -0.45229 20 HIS 35 THR 88 -0.44201 21 SER 36 VAL 87 -0.39312 22 PHE 39 ARG 219 -0.77902 23 THR 41 ARG 80 -0.30113 24 THR 41 LEU 220 -0.34151 25 GLU 43 ASN 45 -0.73348 26 GLU 43 PRO 79 -0.66163 27 ASP 44 ALA 78 -0.31226 28 SER 47 GLY 74 -0.36063 29 ALA 48 LEU 72 -0.45835 30 VAL 49 THR 223 -0.82786 31 SER 50 PHE 70 -0.77448 32 ILE 51 GLN 69 -1.00964 33 HIS 52 GLY 68 -0.64207 34 VAL 53 SER 66 -0.86234 35 LEU 54 LYS 65 -0.53631 36 GLN 55 ASN 64 -0.31823 37 ARG 60 ALA 62 -0.95494 38 ALA 61 ASP 63 -0.87506 39 ILE 85 ALA 101 -0.45067 40 PHE 89 HIS 98 -0.41809 41 ASP 90 LEU 97 -0.61209 42 ILE 91 GLY 95 -0.45548 43 ASP 92 ASP 94 -0.86525 44 ILE 96 ILE 114 -0.34187 45 LEU 97 THR 113 -0.59688 46 HIS 98 ILE 112 -0.60330 47 VAL 99 LYS 111 -0.47649 48 SER 100 GLN 110 -0.56193 49 ALA 101 LYS 108 -0.31362 50 LYS 102 GLY 107 -0.46506 51 ASP 103 ASN 105 -0.73097 52 LYS 115 SER 117 -0.88778 53 LEU 120 GLU 124 -0.44242 54 ASN 121 ASP 123 -1.11293 55 ASN 121 GLU 124 -0.70472 56 GLU 122 GLU 124 -1.76211 57 GLU 122 ILE 125 -0.59825 58 ASP 123 ILE 125 -1.06360 59 ASP 123 GLN 126 -0.48381 60 GLU 124 GLN 126 -1.47871 61 GLU 124 LYS 127 -0.69524 62 ILE 125 LYS 127 -1.64513 63 ILE 125 MET 128 -0.41307 64 GLN 126 MET 128 -1.24013 65 GLN 126 VAL 129 -0.63637 66 LYS 127 VAL 129 -1.39195 67 LYS 127 ARG 130 -0.45222 68 MET 128 ARG 130 -0.70785 69 MET 128 ASP 131 -0.39094 70 VAL 129 ASP 131 -1.05745 71 ARG 130 ALA 132 -0.52947 72 ASP 131 GLU 133 -1.26650 73 ASP 131 ALA 134 -0.43410 74 ALA 132 ALA 134 -0.90285 75 ALA 132 ASN 135 -0.64745 76 GLU 133 ASN 135 -1.68798 77 ASN 135 GLU 137 -1.17811 78 ASN 135 ALA 138 -0.49012 79 ALA 136 ALA 138 -1.05432 80 ALA 136 ASP 139 -0.52453 81 GLU 137 ASP 139 -1.86557 82 GLU 137 ARG 140 -0.62590 83 ALA 138 ARG 140 -1.19222 84 ALA 138 LYS 141 -0.60551 85 ASP 139 LYS 141 -1.21355 86 ASP 139 PHE 142 -0.40231 87 ARG 140 PHE 142 -0.73775 88 ARG 140 GLU 143 -0.47952 89 LYS 141 GLU 143 -1.46053 90 LYS 141 GLU 144 -0.41124 91 PHE 142 GLU 144 -0.86330 92 PHE 142 LEU 145 -0.37814 93 GLU 143 LEU 145 -1.50387 94 GLU 143 VAL 146 -0.41717 95 GLU 144 VAL 146 -0.75010 96 GLU 144 GLN 147 -0.35860 97 LEU 145 GLN 147 -1.07671 98 LEU 145 THR 148 -0.36124 99 VAL 146 THR 148 -0.69216 100 VAL 146 ARG 149 -0.44809 101 GLN 147 ARG 149 -1.19662 102 GLN 147 ASN 150 -0.44317 103 THR 148 ASN 150 -0.90640 104 THR 148 GLN 151 -0.33635 105 ARG 149 GLN 151 -1.54701 106 ARG 149 GLY 152 -0.48459 107 ASN 150 GLY 152 -0.99672 108 ASN 150 ASP 153 -0.33856 109 GLN 151 ASP 153 -1.10046 110 GLN 151 HIS 154 -0.56427 111 GLY 152 HIS 154 -1.79258 112 GLY 152 LEU 155 -0.81357 113 ASP 153 LEU 155 -1.38066 114 ASP 153 LEU 156 -0.63884 115 HIS 154 LEU 156 -1.15681 116 HIS 154 HIS 157 -0.57371 117 LEU 155 HIS 157 -0.99899 118 LEU 155 SER 158 -0.46274 119 LEU 156 SER 158 -0.86963 120 LEU 156 THR 159 -0.47846 121 HIS 157 THR 159 -0.92677 122 SER 158 ARG 160 -0.53373 123 SER 158 LYS 161 -0.37488 124 THR 159 LYS 161 -1.30493 125 THR 159 GLN 162 -0.35227 126 ARG 160 GLN 162 -0.56648 127 LYS 161 VAL 163 -1.46448 128 LYS 161 GLU 164 -0.45501 129 GLN 162 GLU 164 -0.89321 130 GLN 162 GLU 165 -0.36556 131 VAL 163 GLU 165 -1.21332 132 VAL 163 ALA 166 -0.43512 133 GLU 164 ALA 166 -1.25688 134 ALA 166 ASP 168 -1.00008 135 ALA 166 LYS 169 -0.48635 136 GLY 167 LYS 169 -0.68829 137 PRO 171 ASP 173 -1.17901 138 PRO 171 ASP 174 -0.61721 139 ALA 172 ASP 174 -1.33921 140 ALA 172 LYS 175 -0.46045 141 ASP 173 LYS 175 -0.86418 142 ASP 174 THR 176 -0.81781 143 ASP 174 ALA 177 -0.32895 144 LYS 175 ALA 177 -0.90171 145 LYS 175 ILE 178 -0.43501 146 THR 176 ILE 178 -1.02513 147 THR 176 GLU 179 -0.37825 148 ALA 177 GLU 179 -0.96991 149 ALA 177 SER 180 -0.49588 150 ILE 178 SER 180 -1.29490 151 ILE 178 ALA 181 -0.59337 152 GLU 179 ALA 181 -1.10551 153 GLU 179 LEU 182 -0.44875 154 SER 180 LEU 182 -1.10969 155 SER 180 THR 183 -0.44517 156 ALA 181 THR 183 -1.08194 157 ALA 181 ALA 184 -0.47717 158 LEU 182 ALA 184 -1.13954 159 LEU 182 LEU 185 -0.48400 160 THR 183 LEU 185 -1.11302 161 THR 183 GLU 186 -0.44316 162 ALA 184 GLU 186 -1.15751 163 ALA 184 THR 187 -0.59719 164 LEU 185 THR 187 -1.38075 165 LEU 185 ALA 188 -0.58545 166 GLU 186 ALA 188 -1.11319 167 GLU 186 LEU 189 -0.37589 168 THR 187 LEU 189 -1.07665 169 ALA 188 LYS 190 -0.69563 170 ASP 193 ALA 195 -0.99476 171 ASP 193 ALA 196 -0.39850 172 LYS 194 ALA 196 -1.14573 173 LYS 194 ILE 197 -0.59317 174 ALA 195 ILE 197 -1.37115 175 ALA 195 GLU 198 -0.82110 176 ALA 196 GLU 198 -1.37932 177 ALA 196 ALA 199 -0.48668 178 ILE 197 ALA 199 -0.88535 179 ILE 197 LYS 200 -0.47328 180 GLU 198 LYS 200 -1.18649 181 GLU 198 MET 201 -0.40218 182 ALA 199 MET 201 -0.87843 183 ALA 199 GLN 202 -0.39413 184 LYS 200 GLN 202 -1.54105 185 LYS 200 GLU 203 -0.52579 186 MET 201 GLU 203 -1.17472 187 MET 201 LEU 204 -0.55878 188 GLN 202 LEU 204 -1.64172 189 GLN 202 ALA 205 -0.80408 190 GLU 203 ALA 205 -1.43109 191 GLU 203 GLN 206 -0.39333 192 LEU 204 GLN 206 -0.87650 193 LEU 204 VAL 207 -0.34248 194 ALA 205 VAL 207 -0.63435 195 SER 208 LYS 210 -0.97855 196 SER 208 LEU 211 -0.40581 197 GLN 209 LEU 211 -0.87305 198 GLN 209 MET 212 -0.36996 199 LYS 210 MET 212 -1.22445 200 LYS 210 GLU 213 -0.51315 201 LEU 211 GLU 213 -1.36655 202 LEU 211 ILE 214 -0.74990 203 MET 212 ILE 214 -1.34284 204 MET 212 ALA 215 -0.62264 205 GLU 213 ALA 215 -1.01610 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.379475333318823 1 roznica 0.379832133608478 1 roznica 0.380178755005899 1 roznica 0.380514707027319 1 roznica 0.380839506757666 1 roznica 0.381152680772660 1 roznica 0.381453767050123 1 roznica 0.381742316833043 1 roznica 0.382017896415466 1 roznica 0.382280088838965 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 GLY 19 ALA 61 54 VAL 20 LYS 59 55 VAL 20 ARG 60 56 THR 23 ILE 25 57 ALA 26 ASN 28 58 LYS 27 THR 29 59 THR 30 PRO 32 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ALA 42 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 PRO 79 92 ALA 42 ARG 80 93 GLU 43 ASN 45 94 GLU 43 PRO 79 95 GLU 43 ARG 80 96 ASP 44 GLN 46 97 ASP 44 PRO 77 98 ASP 44 ALA 78 99 ASP 44 PRO 79 100 ASN 45 SER 47 101 ASN 45 PRO 77 102 GLN 46 ALA 48 103 SER 47 ASP 73 104 SER 47 GLY 74 105 ALA 48 ASN 71 106 ALA 48 LEU 72 107 ALA 48 ASP 73 108 ALA 48 THR 223 109 VAL 49 PHE 70 110 VAL 49 ASN 71 111 VAL 49 LEU 222 112 VAL 49 THR 223 113 SER 50 GLN 69 114 SER 50 PHE 70 115 ILE 51 GLY 68 116 ILE 51 GLN 69 117 ILE 51 PHE 70 118 HIS 52 SER 66 119 HIS 52 LEU 67 120 HIS 52 GLY 68 121 HIS 52 GLN 69 122 VAL 53 LYS 65 123 VAL 53 SER 66 124 VAL 53 LEU 67 125 LEU 54 ASN 64 126 LEU 54 LYS 65 127 LEU 54 SER 66 128 GLN 55 ASN 64 129 GLY 56 ARG 58 130 GLU 57 LYS 59 131 ARG 58 ARG 60 132 LYS 59 ALA 61 133 ARG 60 ALA 62 134 ARG 60 ASP 63 135 ALA 61 ASP 63 136 ALA 62 ASN 64 137 LYS 65 LEU 67 138 SER 66 GLY 68 139 ILE 75 PRO 77 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 SER 106 LYS 108 188 ILE 114 ALA 116 189 LYS 115 SER 117 190 ALA 116 SER 118 191 LEU 120 GLU 122 192 LEU 120 ASP 123 193 LEU 120 GLU 124 194 ASN 121 ASP 123 195 ASN 121 GLU 124 196 ASN 121 ILE 125 197 GLU 122 GLU 124 198 GLU 122 ILE 125 199 GLU 122 GLN 126 200 ASP 123 ILE 125 201 ASP 123 GLN 126 202 ASP 123 LYS 127 203 GLU 124 GLN 126 204 GLU 124 LYS 127 205 ILE 125 LYS 127 206 ILE 125 MET 128 207 GLN 126 MET 128 208 GLN 126 VAL 129 209 GLN 126 ARG 130 210 LYS 127 VAL 129 211 LYS 127 ARG 130 212 LYS 127 ASP 131 213 MET 128 ARG 130 214 MET 128 ASP 131 215 VAL 129 ASP 131 216 VAL 129 ALA 132 217 ARG 130 ALA 132 218 ARG 130 GLU 133 219 ASP 131 GLU 133 220 ASP 131 ALA 134 221 ASP 131 ASN 135 222 ALA 132 ALA 134 223 ALA 132 ASN 135 224 GLU 133 ASN 135 225 ALA 134 ALA 136 226 ASN 135 GLU 137 227 ASN 135 ALA 138 228 ALA 136 ALA 138 229 ALA 136 ASP 139 230 GLU 137 ASP 139 231 GLU 137 ARG 140 232 GLU 137 LYS 141 233 ALA 138 ARG 140 234 ALA 138 LYS 141 235 ALA 138 PHE 142 236 ASP 139 LYS 141 237 ASP 139 PHE 142 238 ASP 139 GLU 143 239 ARG 140 PHE 142 240 ARG 140 GLU 143 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 LEU 145 GLN 147 250 LEU 145 THR 148 251 LEU 145 ARG 149 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLN 151 LEU 155 266 GLY 152 HIS 154 267 GLY 152 LEU 155 268 GLY 152 LEU 156 269 ASP 153 LEU 155 270 ASP 153 LEU 156 271 ASP 153 HIS 157 272 HIS 154 LEU 156 273 HIS 154 HIS 157 274 HIS 154 SER 158 275 LEU 155 HIS 157 276 LEU 155 SER 158 277 LEU 155 THR 159 278 LEU 156 SER 158 279 LEU 156 THR 159 280 HIS 157 THR 159 281 HIS 157 ARG 160 282 SER 158 ARG 160 283 SER 158 LYS 161 284 SER 158 GLN 162 285 THR 159 LYS 161 286 THR 159 GLN 162 287 ARG 160 GLN 162 288 ARG 160 VAL 163 289 LYS 161 VAL 163 290 LYS 161 GLU 164 291 GLN 162 GLU 164 292 GLN 162 GLU 165 293 VAL 163 GLU 165 294 VAL 163 ALA 166 295 GLU 164 ALA 166 296 GLU 165 GLY 167 297 ALA 166 ASP 168 298 ALA 166 LYS 169 299 GLY 167 LYS 169 300 ASP 168 LEU 170 301 LEU 170 ALA 172 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 THR 183 THR 187 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 ILE 197 MET 201 360 GLU 198 LYS 200 361 GLU 198 MET 201 362 ALA 199 MET 201 363 ALA 199 GLN 202 364 LYS 200 GLN 202 365 LYS 200 GLU 203 366 MET 201 GLU 203 367 MET 201 LEU 204 368 MET 201 ALA 205 369 GLN 202 LEU 204 370 GLN 202 ALA 205 371 GLN 202 GLN 206 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.701396887145 VDW energy between peptide-group centers: -387.870677110769 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.51322 2 VAL 7 ASN 28 -0.57530 3 VAL 7 THR 29 -0.60330 4 PRO 9 LYS 27 -0.37044 5 LEU 10 ALA 26 -0.41842 6 LEU 10 GLN 55 -0.49575 7 SER 11 ILE 25 -0.71962 8 SER 11 GLN 55 -0.86841 9 LEU 12 THR 23 -0.49164 10 LEU 12 LEU 24 -0.39221 11 LEU 12 LEU 54 -0.67193 12 GLY 13 MET 21 -0.34808 13 GLY 13 THR 22 -0.44852 14 GLY 13 VAL 53 -0.56462 15 ILE 14 MET 21 -0.44221 16 GLU 15 GLY 19 -0.45184 17 GLU 15 VAL 20 -0.81930 18 THR 16 GLY 18 -1.25074 19 GLY 19 ARG 60 -0.64121 20 VAL 20 LYS 59 -0.45367 21 VAL 20 ARG 60 -0.57873 22 ALA 26 ASN 28 -0.52206 23 PRO 32 ILE 91 -0.36578 24 THR 33 ASP 90 -0.48377 25 LYS 34 THR 88 -0.31566 26 LYS 34 PHE 89 -0.45141 27 HIS 35 THR 88 -0.44041 28 SER 36 VAL 87 -0.39333 29 PHE 39 ARG 219 -0.77526 30 SER 40 LEU 220 -0.33985 31 THR 41 ARG 80 -0.30102 32 THR 41 LEU 220 -0.34409 33 GLU 43 ASN 45 -0.73896 34 GLU 43 PRO 79 -0.67902 35 ASP 44 ALA 78 -0.31390 36 SER 47 ASP 73 -0.32986 37 SER 47 GLY 74 -0.36015 38 ALA 48 LEU 72 -0.46323 39 VAL 49 THR 223 -0.82717 40 SER 50 PHE 70 -0.78225 41 ILE 51 GLN 69 -1.01592 42 HIS 52 GLY 68 -0.64277 43 VAL 53 SER 66 -0.85770 44 LEU 54 ASN 64 -0.32555 45 LEU 54 LYS 65 -0.53480 46 GLN 55 ASN 64 -0.31883 47 ARG 60 ALA 62 -0.95422 48 ALA 61 ASP 63 -0.88334 49 ILE 85 ALA 101 -0.44728 50 ILE 85 LYS 102 -0.30315 51 GLU 86 ALA 101 -0.33060 52 PHE 89 HIS 98 -0.41563 53 ASP 90 LEU 97 -0.60682 54 ILE 91 GLY 95 -0.45381 55 ILE 91 ILE 96 -0.44921 56 ASP 92 ASP 94 -0.86673 57 ILE 96 ILE 114 -0.34366 58 LEU 97 THR 113 -0.60142 59 HIS 98 ILE 112 -0.60609 60 VAL 99 LYS 111 -0.48169 61 SER 100 GLU 109 -0.39141 62 SER 100 GLN 110 -0.56859 63 ALA 101 LYS 108 -0.31403 64 ALA 101 GLU 109 -0.30841 65 LYS 102 GLY 107 -0.45974 66 ASP 103 ASN 105 -0.73845 67 LYS 115 SER 117 -0.88876 68 LEU 120 GLU 124 -0.44438 69 ASN 121 ASP 123 -1.11605 70 ASN 121 GLU 124 -0.72421 71 GLU 122 GLU 124 -1.82178 72 GLU 122 ILE 125 -0.60863 73 ASP 123 ILE 125 -1.05209 74 ASP 123 GLN 126 -0.48000 75 GLU 124 GLN 126 -1.45224 76 GLU 124 LYS 127 -0.69568 77 ILE 125 LYS 127 -1.66396 78 ILE 125 MET 128 -0.41459 79 GLN 126 MET 128 -1.25156 80 GLN 126 VAL 129 -0.63918 81 LYS 127 VAL 129 -1.36189 82 LYS 127 ARG 130 -0.44705 83 MET 128 ARG 130 -0.70268 84 MET 128 ASP 131 -0.39118 85 VAL 129 ASP 131 -1.05922 86 ARG 130 ALA 132 -0.52125 87 ASP 131 GLU 133 -1.23556 88 ASP 131 ALA 134 -0.43000 89 ALA 132 ALA 134 -0.89717 90 ALA 132 ASN 135 -0.66625 91 GLU 133 ASN 135 -1.76676 92 ASN 135 GLU 137 -1.14632 93 ASN 135 ALA 138 -0.48408 94 ALA 136 ALA 138 -1.05404 95 ALA 136 ASP 139 -0.52498 96 GLU 137 ASP 139 -1.89075 97 GLU 137 ARG 140 -0.62791 98 ALA 138 ARG 140 -1.18233 99 ALA 138 LYS 141 -0.60551 100 ASP 139 LYS 141 -1.20745 101 ASP 139 PHE 142 -0.39820 102 ARG 140 PHE 142 -0.73698 103 ARG 140 GLU 143 -0.47692 104 LYS 141 GLU 143 -1.43216 105 LYS 141 GLU 144 -0.41023 106 PHE 142 GLU 144 -0.86799 107 PHE 142 LEU 145 -0.37708 108 GLU 143 LEU 145 -1.52814 109 GLU 143 VAL 146 -0.42217 110 GLU 144 VAL 146 -0.74921 111 GLU 144 GLN 147 -0.35996 112 LEU 145 GLN 147 -1.08009 113 LEU 145 THR 148 -0.35886 114 VAL 146 THR 148 -0.68939 115 VAL 146 ARG 149 -0.44278 116 GLN 147 ARG 149 -1.17726 117 GLN 147 ASN 150 -0.44036 118 THR 148 ASN 150 -0.90412 119 THR 148 GLN 151 -0.33598 120 ARG 149 GLN 151 -1.58117 121 ARG 149 GLY 152 -0.48952 122 ASN 150 GLY 152 -0.98964 123 ASN 150 ASP 153 -0.33608 124 GLN 151 ASP 153 -1.08916 125 GLN 151 HIS 154 -0.56179 126 GLY 152 HIS 154 -1.80639 127 GLY 152 LEU 155 -0.81995 128 ASP 153 LEU 155 -1.39006 129 ASP 153 LEU 156 -0.64662 130 HIS 154 LEU 156 -1.16640 131 HIS 154 HIS 157 -0.57569 132 LEU 155 HIS 157 -1.00068 133 LEU 155 SER 158 -0.45912 134 LEU 156 SER 158 -0.86275 135 LEU 156 THR 159 -0.47684 136 HIS 157 THR 159 -0.91705 137 SER 158 ARG 160 -0.53105 138 SER 158 LYS 161 -0.37168 139 THR 159 LYS 161 -1.28715 140 THR 159 GLN 162 -0.35401 141 ARG 160 GLN 162 -0.56868 142 LYS 161 VAL 163 -1.49488 143 LYS 161 GLU 164 -0.45824 144 GLN 162 GLU 164 -0.87064 145 GLN 162 GLU 165 -0.36045 146 VAL 163 GLU 165 -1.20241 147 VAL 163 ALA 166 -0.43429 148 GLU 164 ALA 166 -1.26698 149 ALA 166 ASP 168 -0.99654 150 ALA 166 LYS 169 -0.48749 151 GLY 167 LYS 169 -0.68832 152 PRO 171 ASP 173 -1.17825 153 PRO 171 ASP 174 -0.61374 154 ALA 172 ASP 174 -1.32491 155 ALA 172 LYS 175 -0.46022 156 ASP 173 LYS 175 -0.87117 157 ASP 174 THR 176 -0.81840 158 ASP 174 ALA 177 -0.32997 159 LYS 175 ALA 177 -0.89965 160 LYS 175 ILE 178 -0.43588 161 THR 176 ILE 178 -1.02660 162 THR 176 GLU 179 -0.37837 163 ALA 177 GLU 179 -0.97219 164 ALA 177 SER 180 -0.49844 165 ILE 178 SER 180 -1.29988 166 ILE 178 ALA 181 -0.59196 167 GLU 179 ALA 181 -1.09788 168 GLU 179 LEU 182 -0.44714 169 SER 180 LEU 182 -1.10812 170 SER 180 THR 183 -0.44444 171 ALA 181 THR 183 -1.07931 172 ALA 181 ALA 184 -0.47556 173 LEU 182 ALA 184 -1.13526 174 LEU 182 LEU 185 -0.48132 175 THR 183 LEU 185 -1.10872 176 THR 183 GLU 186 -0.44315 177 ALA 184 GLU 186 -1.15999 178 ALA 184 THR 187 -0.60007 179 LEU 185 THR 187 -1.39108 180 LEU 185 ALA 188 -0.58807 181 GLU 186 ALA 188 -1.11294 182 GLU 186 LEU 189 -0.37613 183 THR 187 LEU 189 -1.08061 184 ALA 188 LYS 190 -0.69456 185 ASP 193 ALA 195 -0.99424 186 ASP 193 ALA 196 -0.39793 187 LYS 194 ALA 196 -1.14877 188 LYS 194 ILE 197 -0.59518 189 ALA 195 ILE 197 -1.37473 190 ALA 195 GLU 198 -0.82414 191 ALA 196 GLU 198 -1.37930 192 ALA 196 ALA 199 -0.48947 193 ILE 197 ALA 199 -0.89330 194 ILE 197 LYS 200 -0.47456 195 GLU 198 LYS 200 -1.17788 196 GLU 198 MET 201 -0.40259 197 ALA 199 MET 201 -0.88516 198 ALA 199 GLN 202 -0.39375 199 LYS 200 GLN 202 -1.54383 200 LYS 200 GLU 203 -0.52626 201 MET 201 GLU 203 -1.17426 202 MET 201 LEU 204 -0.55909 203 GLN 202 LEU 204 -1.64303 204 GLN 202 ALA 205 -0.80986 205 GLU 203 ALA 205 -1.44065 206 GLU 203 GLN 206 -0.39587 207 LEU 204 GLN 206 -0.87790 208 LEU 204 VAL 207 -0.34085 209 ALA 205 VAL 207 -0.63142 210 SER 208 LYS 210 -0.98641 211 SER 208 LEU 211 -0.40761 212 GLN 209 LEU 211 -0.87303 213 GLN 209 MET 212 -0.37008 214 LYS 210 MET 212 -1.22629 215 LYS 210 GLU 213 -0.51690 216 LEU 211 GLU 213 -1.37210 217 LEU 211 ILE 214 -0.75781 218 MET 212 ILE 214 -1.35598 219 MET 212 ALA 215 -0.62284 220 GLU 213 ALA 215 -1.00530 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.51322 2 VAL 7 THR 29 -0.60330 3 PRO 9 LYS 27 -0.37044 4 LEU 10 ALA 26 -0.41842 5 SER 11 ILE 25 -0.71962 6 SER 11 GLN 55 -0.86841 7 LEU 12 THR 23 -0.49164 8 LEU 12 LEU 54 -0.67193 9 GLY 13 THR 22 -0.44852 10 GLY 13 VAL 53 -0.56462 11 ILE 14 MET 21 -0.44221 12 GLU 15 VAL 20 -0.81930 13 THR 16 GLY 18 -1.25074 14 GLY 19 ARG 60 -0.64121 15 VAL 20 LYS 59 -0.45367 16 ALA 26 ASN 28 -0.52206 17 PRO 32 ILE 91 -0.36578 18 THR 33 ASP 90 -0.48377 19 LYS 34 PHE 89 -0.45141 20 HIS 35 THR 88 -0.44041 21 SER 36 VAL 87 -0.39333 22 PHE 39 ARG 219 -0.77526 23 THR 41 ARG 80 -0.30102 24 THR 41 LEU 220 -0.34409 25 GLU 43 ASN 45 -0.73896 26 GLU 43 PRO 79 -0.67902 27 ASP 44 ALA 78 -0.31390 28 SER 47 GLY 74 -0.36015 29 ALA 48 LEU 72 -0.46323 30 VAL 49 THR 223 -0.82717 31 SER 50 PHE 70 -0.78225 32 ILE 51 GLN 69 -1.01592 33 HIS 52 GLY 68 -0.64277 34 VAL 53 SER 66 -0.85770 35 LEU 54 LYS 65 -0.53480 36 GLN 55 ASN 64 -0.31883 37 ARG 60 ALA 62 -0.95422 38 ALA 61 ASP 63 -0.88334 39 ILE 85 ALA 101 -0.44728 40 PHE 89 HIS 98 -0.41563 41 ASP 90 LEU 97 -0.60682 42 ILE 91 GLY 95 -0.45381 43 ASP 92 ASP 94 -0.86673 44 ILE 96 ILE 114 -0.34366 45 LEU 97 THR 113 -0.60142 46 HIS 98 ILE 112 -0.60609 47 VAL 99 LYS 111 -0.48169 48 SER 100 GLN 110 -0.56859 49 ALA 101 LYS 108 -0.31403 50 LYS 102 GLY 107 -0.45974 51 ASP 103 ASN 105 -0.73845 52 LYS 115 SER 117 -0.88876 53 LEU 120 GLU 124 -0.44438 54 ASN 121 ASP 123 -1.11605 55 ASN 121 GLU 124 -0.72421 56 GLU 122 GLU 124 -1.82178 57 GLU 122 ILE 125 -0.60863 58 ASP 123 ILE 125 -1.05209 59 ASP 123 GLN 126 -0.48000 60 GLU 124 GLN 126 -1.45224 61 GLU 124 LYS 127 -0.69568 62 ILE 125 LYS 127 -1.66396 63 ILE 125 MET 128 -0.41459 64 GLN 126 MET 128 -1.25156 65 GLN 126 VAL 129 -0.63918 66 LYS 127 VAL 129 -1.36189 67 LYS 127 ARG 130 -0.44705 68 MET 128 ARG 130 -0.70268 69 MET 128 ASP 131 -0.39118 70 VAL 129 ASP 131 -1.05922 71 ARG 130 ALA 132 -0.52125 72 ASP 131 GLU 133 -1.23556 73 ASP 131 ALA 134 -0.43000 74 ALA 132 ALA 134 -0.89717 75 ALA 132 ASN 135 -0.66625 76 GLU 133 ASN 135 -1.76676 77 ASN 135 GLU 137 -1.14632 78 ASN 135 ALA 138 -0.48408 79 ALA 136 ALA 138 -1.05404 80 ALA 136 ASP 139 -0.52498 81 GLU 137 ASP 139 -1.89075 82 GLU 137 ARG 140 -0.62791 83 ALA 138 ARG 140 -1.18233 84 ALA 138 LYS 141 -0.60551 85 ASP 139 LYS 141 -1.20745 86 ASP 139 PHE 142 -0.39820 87 ARG 140 PHE 142 -0.73698 88 ARG 140 GLU 143 -0.47692 89 LYS 141 GLU 143 -1.43216 90 LYS 141 GLU 144 -0.41023 91 PHE 142 GLU 144 -0.86799 92 PHE 142 LEU 145 -0.37708 93 GLU 143 LEU 145 -1.52814 94 GLU 143 VAL 146 -0.42217 95 GLU 144 VAL 146 -0.74921 96 GLU 144 GLN 147 -0.35996 97 LEU 145 GLN 147 -1.08009 98 LEU 145 THR 148 -0.35886 99 VAL 146 THR 148 -0.68939 100 VAL 146 ARG 149 -0.44278 101 GLN 147 ARG 149 -1.17726 102 GLN 147 ASN 150 -0.44036 103 THR 148 ASN 150 -0.90412 104 THR 148 GLN 151 -0.33598 105 ARG 149 GLN 151 -1.58117 106 ARG 149 GLY 152 -0.48952 107 ASN 150 GLY 152 -0.98964 108 ASN 150 ASP 153 -0.33608 109 GLN 151 ASP 153 -1.08916 110 GLN 151 HIS 154 -0.56179 111 GLY 152 HIS 154 -1.80639 112 GLY 152 LEU 155 -0.81995 113 ASP 153 LEU 155 -1.39006 114 ASP 153 LEU 156 -0.64662 115 HIS 154 LEU 156 -1.16640 116 HIS 154 HIS 157 -0.57569 117 LEU 155 HIS 157 -1.00068 118 LEU 155 SER 158 -0.45912 119 LEU 156 SER 158 -0.86275 120 LEU 156 THR 159 -0.47684 121 HIS 157 THR 159 -0.91705 122 SER 158 ARG 160 -0.53105 123 SER 158 LYS 161 -0.37168 124 THR 159 LYS 161 -1.28715 125 THR 159 GLN 162 -0.35401 126 ARG 160 GLN 162 -0.56868 127 LYS 161 VAL 163 -1.49488 128 LYS 161 GLU 164 -0.45824 129 GLN 162 GLU 164 -0.87064 130 GLN 162 GLU 165 -0.36045 131 VAL 163 GLU 165 -1.20241 132 VAL 163 ALA 166 -0.43429 133 GLU 164 ALA 166 -1.26698 134 ALA 166 ASP 168 -0.99654 135 ALA 166 LYS 169 -0.48749 136 GLY 167 LYS 169 -0.68832 137 PRO 171 ASP 173 -1.17825 138 PRO 171 ASP 174 -0.61374 139 ALA 172 ASP 174 -1.32491 140 ALA 172 LYS 175 -0.46022 141 ASP 173 LYS 175 -0.87117 142 ASP 174 THR 176 -0.81840 143 ASP 174 ALA 177 -0.32997 144 LYS 175 ALA 177 -0.89965 145 LYS 175 ILE 178 -0.43588 146 THR 176 ILE 178 -1.02660 147 THR 176 GLU 179 -0.37837 148 ALA 177 GLU 179 -0.97219 149 ALA 177 SER 180 -0.49844 150 ILE 178 SER 180 -1.29988 151 ILE 178 ALA 181 -0.59196 152 GLU 179 ALA 181 -1.09788 153 GLU 179 LEU 182 -0.44714 154 SER 180 LEU 182 -1.10812 155 SER 180 THR 183 -0.44444 156 ALA 181 THR 183 -1.07931 157 ALA 181 ALA 184 -0.47556 158 LEU 182 ALA 184 -1.13526 159 LEU 182 LEU 185 -0.48132 160 THR 183 LEU 185 -1.10872 161 THR 183 GLU 186 -0.44315 162 ALA 184 GLU 186 -1.15999 163 ALA 184 THR 187 -0.60007 164 LEU 185 THR 187 -1.39108 165 LEU 185 ALA 188 -0.58807 166 GLU 186 ALA 188 -1.11294 167 GLU 186 LEU 189 -0.37613 168 THR 187 LEU 189 -1.08061 169 ALA 188 LYS 190 -0.69456 170 ASP 193 ALA 195 -0.99424 171 ASP 193 ALA 196 -0.39793 172 LYS 194 ALA 196 -1.14877 173 LYS 194 ILE 197 -0.59518 174 ALA 195 ILE 197 -1.37473 175 ALA 195 GLU 198 -0.82414 176 ALA 196 GLU 198 -1.37930 177 ALA 196 ALA 199 -0.48947 178 ILE 197 ALA 199 -0.89330 179 ILE 197 LYS 200 -0.47456 180 GLU 198 LYS 200 -1.17788 181 GLU 198 MET 201 -0.40259 182 ALA 199 MET 201 -0.88516 183 ALA 199 GLN 202 -0.39375 184 LYS 200 GLN 202 -1.54383 185 LYS 200 GLU 203 -0.52626 186 MET 201 GLU 203 -1.17426 187 MET 201 LEU 204 -0.55909 188 GLN 202 LEU 204 -1.64303 189 GLN 202 ALA 205 -0.80986 190 GLU 203 ALA 205 -1.44065 191 GLU 203 GLN 206 -0.39587 192 LEU 204 GLN 206 -0.87790 193 LEU 204 VAL 207 -0.34085 194 ALA 205 VAL 207 -0.63142 195 SER 208 LYS 210 -0.98641 196 SER 208 LEU 211 -0.40761 197 GLN 209 LEU 211 -0.87303 198 GLN 209 MET 212 -0.37008 199 LYS 210 MET 212 -1.22629 200 LYS 210 GLU 213 -0.51690 201 LEU 211 GLU 213 -1.37210 202 LEU 211 ILE 214 -0.75781 203 MET 212 ILE 214 -1.35598 204 MET 212 ALA 215 -0.62284 205 GLU 213 ALA 215 -1.00530 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 95 100 114 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 96 101 115 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.382528392360692 1 roznica 0.382762531434255 1 roznica 0.382982148305848 1 roznica 0.383186907497254 1 roznica 0.383376496918288 1 roznica 0.383550628940028 1 roznica 0.383709041478093 1 roznica 0.383851499125268 1 roznica 0.383977794418525 1 Velocities reset to random values, time 7.00 Momenta zeroed out, time 7.00 roznica 0.384087379769934 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ALA 42 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 PRO 79 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 ASP 44 GLN 46 94 ASP 44 PRO 77 95 ASP 44 ALA 78 96 ASP 44 PRO 79 97 ASN 45 SER 47 98 ASN 45 PRO 77 99 GLN 46 ALA 48 100 SER 47 ASP 73 101 SER 47 GLY 74 102 ALA 48 ASN 71 103 ALA 48 LEU 72 104 ALA 48 ASP 73 105 ALA 48 THR 223 106 VAL 49 PHE 70 107 VAL 49 ASN 71 108 VAL 49 LEU 222 109 VAL 49 THR 223 110 SER 50 GLN 69 111 SER 50 PHE 70 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 PRO 79 GLY 81 138 ARG 80 MET 82 139 GLY 81 PRO 83 140 ILE 85 ALA 101 141 ILE 85 LYS 102 142 GLU 86 SER 100 143 GLU 86 ALA 101 144 VAL 87 VAL 99 145 VAL 87 SER 100 146 THR 88 HIS 98 147 THR 88 VAL 99 148 PHE 89 LEU 97 149 PHE 89 HIS 98 150 ASP 90 ILE 96 151 ASP 90 LEU 97 152 ILE 91 ALA 93 153 ILE 91 ASP 94 154 ILE 91 GLY 95 155 ILE 91 ILE 96 156 ILE 91 LEU 97 157 ASP 92 ASP 94 158 ASP 92 GLY 95 159 ALA 93 GLY 95 160 ASP 94 ILE 96 161 GLY 95 LYS 115 162 ILE 96 THR 113 163 ILE 96 ILE 114 164 ILE 96 LYS 115 165 LEU 97 ILE 112 166 LEU 97 THR 113 167 HIS 98 LYS 111 168 HIS 98 ILE 112 169 HIS 98 THR 113 170 VAL 99 GLN 110 171 VAL 99 LYS 111 172 SER 100 GLU 109 173 SER 100 GLN 110 174 ALA 101 LYS 108 175 ALA 101 GLU 109 176 LYS 102 LYS 104 177 LYS 102 SER 106 178 LYS 102 GLY 107 179 LYS 102 LYS 108 180 ASP 103 ASN 105 181 ASP 103 SER 106 182 LYS 104 SER 106 183 ASN 105 GLY 107 184 SER 106 LYS 108 185 ILE 114 ALA 116 186 LYS 115 SER 117 187 ALA 116 SER 118 188 LEU 120 GLU 122 189 LEU 120 ASP 123 190 LEU 120 GLU 124 191 ASN 121 ASP 123 192 ASN 121 GLU 124 193 ASN 121 ILE 125 194 GLU 122 GLU 124 195 GLU 122 ILE 125 196 GLU 122 GLN 126 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 GLU 137 LYS 141 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 174 300 PRO 171 ASP 173 301 PRO 171 ASP 174 302 PRO 171 LYS 175 303 ALA 172 ASP 174 304 ALA 172 LYS 175 305 ASP 173 LYS 175 306 ASP 173 THR 176 307 ASP 174 THR 176 308 ASP 174 ALA 177 309 LYS 175 ALA 177 310 LYS 175 ILE 178 311 THR 176 ILE 178 312 THR 176 GLU 179 313 ALA 177 GLU 179 314 ALA 177 SER 180 315 ALA 177 ALA 181 316 ILE 178 SER 180 317 ILE 178 ALA 181 318 ILE 178 LEU 182 319 GLU 179 ALA 181 320 GLU 179 LEU 182 321 SER 180 LEU 182 322 SER 180 THR 183 323 ALA 181 THR 183 324 ALA 181 ALA 184 325 LEU 182 ALA 184 326 LEU 182 LEU 185 327 THR 183 LEU 185 328 THR 183 GLU 186 329 THR 183 THR 187 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ALA 196 LYS 200 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 ILE 197 MET 201 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLN 202 GLN 206 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 GLN 206 SER 208 375 VAL 207 GLN 209 376 SER 208 LYS 210 377 SER 208 LEU 211 378 GLN 209 LEU 211 379 GLN 209 MET 212 380 LYS 210 MET 212 381 LYS 210 GLU 213 382 LYS 210 ILE 214 383 LEU 211 GLU 213 384 LEU 211 ILE 214 385 LEU 211 ALA 215 386 MET 212 ILE 214 387 MET 212 ALA 215 388 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.778852466399 VDW energy between peptide-group centers: -387.568551396862 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.50653 2 VAL 7 ASN 28 -0.57513 3 VAL 7 THR 29 -0.60351 4 PRO 9 LYS 27 -0.36937 5 LEU 10 ALA 26 -0.41807 6 LEU 10 GLN 55 -0.49672 7 LEU 10 GLY 56 -0.30124 8 SER 11 ILE 25 -0.71244 9 SER 11 GLN 55 -0.86665 10 LEU 12 THR 23 -0.48955 11 LEU 12 LEU 24 -0.39265 12 LEU 12 LEU 54 -0.67266 13 GLY 13 MET 21 -0.35344 14 GLY 13 THR 22 -0.45168 15 GLY 13 VAL 53 -0.56460 16 ILE 14 MET 21 -0.44336 17 GLU 15 GLY 19 -0.45038 18 GLU 15 VAL 20 -0.82532 19 THR 16 GLY 18 -1.23909 20 GLY 19 ARG 60 -0.63816 21 VAL 20 LYS 59 -0.45249 22 VAL 20 ARG 60 -0.57553 23 ALA 26 ASN 28 -0.52127 24 PRO 32 ILE 91 -0.36530 25 THR 33 ASP 90 -0.48454 26 LYS 34 THR 88 -0.31552 27 LYS 34 PHE 89 -0.45133 28 HIS 35 THR 88 -0.44021 29 SER 36 VAL 87 -0.39349 30 PHE 39 ARG 219 -0.77025 31 SER 40 LEU 220 -0.34292 32 THR 41 ARG 80 -0.30112 33 THR 41 LEU 220 -0.34646 34 GLU 43 ASN 45 -0.74728 35 GLU 43 PRO 79 -0.68421 36 ASP 44 ALA 78 -0.31502 37 SER 47 ASP 73 -0.32912 38 SER 47 GLY 74 -0.35986 39 ALA 48 LEU 72 -0.46848 40 VAL 49 THR 223 -0.82537 41 SER 50 PHE 70 -0.79159 42 ILE 51 GLN 69 -1.02441 43 HIS 52 GLY 68 -0.64266 44 VAL 53 SER 66 -0.85119 45 LEU 54 ASN 64 -0.32552 46 LEU 54 LYS 65 -0.53430 47 GLN 55 ASN 64 -0.31923 48 ARG 60 ALA 62 -0.94957 49 ALA 61 ASP 63 -0.89564 50 ILE 85 ALA 101 -0.44296 51 ILE 85 LYS 102 -0.30182 52 GLU 86 ALA 101 -0.33118 53 PHE 89 HIS 98 -0.41344 54 ASP 90 LEU 97 -0.60146 55 ILE 91 GLY 95 -0.45095 56 ILE 91 ILE 96 -0.45076 57 ASP 92 ASP 94 -0.86563 58 GLY 95 LYS 115 -0.30108 59 ILE 96 ILE 114 -0.34624 60 LEU 97 THR 113 -0.60556 61 HIS 98 ILE 112 -0.60985 62 VAL 99 LYS 111 -0.48623 63 SER 100 GLU 109 -0.39006 64 SER 100 GLN 110 -0.57553 65 ALA 101 LYS 108 -0.31441 66 ALA 101 GLU 109 -0.30831 67 LYS 102 GLY 107 -0.45405 68 ASP 103 ASN 105 -0.74237 69 LYS 115 SER 117 -0.88882 70 LEU 120 GLU 124 -0.44511 71 ASN 121 ASP 123 -1.11578 72 ASN 121 GLU 124 -0.73349 73 GLU 122 GLU 124 -1.85080 74 GLU 122 ILE 125 -0.61691 75 ASP 123 ILE 125 -1.05087 76 ASP 123 GLN 126 -0.48073 77 GLU 124 GLN 126 -1.43746 78 GLU 124 LYS 127 -0.69575 79 ILE 125 LYS 127 -1.66670 80 ILE 125 MET 128 -0.41530 81 GLN 126 MET 128 -1.25114 82 GLN 126 VAL 129 -0.63976 83 LYS 127 VAL 129 -1.34664 84 LYS 127 ARG 130 -0.44448 85 MET 128 ARG 130 -0.70026 86 MET 128 ASP 131 -0.39133 87 VAL 129 ASP 131 -1.05959 88 ARG 130 ALA 132 -0.51758 89 ASP 131 GLU 133 -1.22422 90 ASP 131 ALA 134 -0.42812 91 ALA 132 ALA 134 -0.89364 92 ALA 132 ASN 135 -0.67376 93 GLU 133 ASN 135 -1.79809 94 ASN 135 GLU 137 -1.13658 95 ASN 135 ALA 138 -0.48312 96 ALA 136 ALA 138 -1.05293 97 ALA 136 ASP 139 -0.52369 98 GLU 137 ASP 139 -1.88754 99 GLU 137 ARG 140 -0.62385 100 ALA 138 ARG 140 -1.17607 101 ALA 138 LYS 141 -0.60479 102 ASP 139 LYS 141 -1.20295 103 ASP 139 PHE 142 -0.39809 104 ARG 140 PHE 142 -0.74282 105 ARG 140 GLU 143 -0.47723 106 LYS 141 GLU 143 -1.41306 107 LYS 141 GLU 144 -0.40932 108 PHE 142 GLU 144 -0.86861 109 PHE 142 LEU 145 -0.37534 110 GLU 143 LEU 145 -1.54192 111 GLU 143 VAL 146 -0.42518 112 GLU 144 VAL 146 -0.74884 113 GLU 144 GLN 147 -0.36137 114 LEU 145 GLN 147 -1.08042 115 LEU 145 THR 148 -0.35774 116 VAL 146 THR 148 -0.68896 117 VAL 146 ARG 149 -0.43836 118 GLN 147 ARG 149 -1.15872 119 GLN 147 ASN 150 -0.43799 120 THR 148 ASN 150 -0.90552 121 THR 148 GLN 151 -0.33561 122 ARG 149 GLN 151 -1.60741 123 ARG 149 GLY 152 -0.49272 124 ASN 150 GLY 152 -0.98293 125 ASN 150 ASP 153 -0.33398 126 GLN 151 ASP 153 -1.08052 127 GLN 151 HIS 154 -0.55966 128 GLY 152 HIS 154 -1.81212 129 GLY 152 LEU 155 -0.82612 130 ASP 153 LEU 155 -1.39923 131 ASP 153 LEU 156 -0.65408 132 HIS 154 LEU 156 -1.17308 133 HIS 154 HIS 157 -0.57839 134 LEU 155 HIS 157 -1.00278 135 LEU 155 SER 158 -0.45598 136 LEU 156 SER 158 -0.85461 137 LEU 156 THR 159 -0.47298 138 HIS 157 THR 159 -0.90550 139 SER 158 ARG 160 -0.53264 140 SER 158 LYS 161 -0.37201 141 THR 159 LYS 161 -1.27836 142 THR 159 GLN 162 -0.35695 143 ARG 160 GLN 162 -0.57136 144 LYS 161 VAL 163 -1.50593 145 LYS 161 GLU 164 -0.45912 146 GLN 162 GLU 164 -0.85420 147 GLN 162 GLU 165 -0.35718 148 VAL 163 GLU 165 -1.19544 149 VAL 163 ALA 166 -0.43312 150 GLU 164 ALA 166 -1.27027 151 ALA 166 ASP 168 -0.99342 152 ALA 166 LYS 169 -0.48771 153 GLY 167 LYS 169 -0.68652 154 PRO 171 ASP 173 -1.18094 155 PRO 171 ASP 174 -0.61064 156 ALA 172 ASP 174 -1.31164 157 ALA 172 LYS 175 -0.46068 158 ASP 173 LYS 175 -0.87912 159 ASP 174 THR 176 -0.81970 160 ASP 174 ALA 177 -0.33190 161 LYS 175 ALA 177 -0.89845 162 LYS 175 ILE 178 -0.43714 163 THR 176 ILE 178 -1.02818 164 THR 176 GLU 179 -0.37803 165 ALA 177 GLU 179 -0.96975 166 ALA 177 SER 180 -0.49962 167 ILE 178 SER 180 -1.30561 168 ILE 178 ALA 181 -0.58993 169 GLU 179 ALA 181 -1.08935 170 GLU 179 LEU 182 -0.44604 171 SER 180 LEU 182 -1.10809 172 SER 180 THR 183 -0.44370 173 ALA 181 THR 183 -1.07697 174 ALA 181 ALA 184 -0.47440 175 LEU 182 ALA 184 -1.13046 176 LEU 182 LEU 185 -0.47882 177 THR 183 LEU 185 -1.10750 178 THR 183 GLU 186 -0.44287 179 ALA 184 GLU 186 -1.15868 180 ALA 184 THR 187 -0.60374 181 LEU 185 THR 187 -1.40505 182 LEU 185 ALA 188 -0.59170 183 GLU 186 ALA 188 -1.11652 184 GLU 186 LEU 189 -0.37663 185 THR 187 LEU 189 -1.08090 186 ALA 188 LYS 190 -0.69390 187 ASP 193 ALA 195 -0.99246 188 ASP 193 ALA 196 -0.39788 189 LYS 194 ALA 196 -1.15743 190 LYS 194 ILE 197 -0.59810 191 ALA 195 ILE 197 -1.37862 192 ALA 195 GLU 198 -0.82402 193 ALA 196 GLU 198 -1.37452 194 ALA 196 ALA 199 -0.49157 195 ILE 197 ALA 199 -0.90322 196 ILE 197 LYS 200 -0.47783 197 GLU 198 LYS 200 -1.17745 198 GLU 198 MET 201 -0.40435 199 ALA 199 MET 201 -0.89161 200 ALA 199 GLN 202 -0.39294 201 LYS 200 GLN 202 -1.53455 202 LYS 200 GLU 203 -0.52523 203 MET 201 GLU 203 -1.17741 204 MET 201 LEU 204 -0.56001 205 GLN 202 LEU 204 -1.64804 206 GLN 202 ALA 205 -0.81697 207 GLU 203 ALA 205 -1.45297 208 GLU 203 GLN 206 -0.39816 209 LEU 204 GLN 206 -0.88163 210 LEU 204 VAL 207 -0.33971 211 ALA 205 VAL 207 -0.62869 212 SER 208 LYS 210 -0.99155 213 SER 208 LEU 211 -0.40944 214 GLN 209 LEU 211 -0.87679 215 GLN 209 MET 212 -0.37040 216 LYS 210 MET 212 -1.22263 217 LYS 210 GLU 213 -0.51967 218 LEU 211 GLU 213 -1.37766 219 LEU 211 ILE 214 -0.76467 220 MET 212 ILE 214 -1.36986 221 MET 212 ALA 215 -0.62393 222 GLU 213 ALA 215 -0.99630 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.50653 2 VAL 7 THR 29 -0.60351 3 PRO 9 LYS 27 -0.36937 4 LEU 10 ALA 26 -0.41807 5 LEU 10 GLY 56 -0.30124 6 SER 11 ILE 25 -0.71244 7 SER 11 GLN 55 -0.86665 8 LEU 12 THR 23 -0.48955 9 LEU 12 LEU 54 -0.67266 10 GLY 13 THR 22 -0.45168 11 GLY 13 VAL 53 -0.56460 12 ILE 14 MET 21 -0.44336 13 GLU 15 VAL 20 -0.82532 14 THR 16 GLY 18 -1.23909 15 GLY 19 ARG 60 -0.63816 16 VAL 20 LYS 59 -0.45249 17 ALA 26 ASN 28 -0.52127 18 PRO 32 ILE 91 -0.36530 19 THR 33 ASP 90 -0.48454 20 LYS 34 PHE 89 -0.45133 21 HIS 35 THR 88 -0.44021 22 SER 36 VAL 87 -0.39349 23 PHE 39 ARG 219 -0.77025 24 THR 41 ARG 80 -0.30112 25 THR 41 LEU 220 -0.34646 26 GLU 43 ASN 45 -0.74728 27 GLU 43 PRO 79 -0.68421 28 ASP 44 ALA 78 -0.31502 29 SER 47 GLY 74 -0.35986 30 ALA 48 LEU 72 -0.46848 31 VAL 49 THR 223 -0.82537 32 SER 50 PHE 70 -0.79159 33 ILE 51 GLN 69 -1.02441 34 HIS 52 GLY 68 -0.64266 35 VAL 53 SER 66 -0.85119 36 LEU 54 LYS 65 -0.53430 37 GLN 55 ASN 64 -0.31923 38 ARG 60 ALA 62 -0.94957 39 ALA 61 ASP 63 -0.89564 40 ILE 85 ALA 101 -0.44296 41 PHE 89 HIS 98 -0.41344 42 ASP 90 LEU 97 -0.60146 43 ILE 91 GLY 95 -0.45095 44 ASP 92 ASP 94 -0.86563 45 GLY 95 LYS 115 -0.30108 46 ILE 96 ILE 114 -0.34624 47 LEU 97 THR 113 -0.60556 48 HIS 98 ILE 112 -0.60985 49 VAL 99 LYS 111 -0.48623 50 SER 100 GLN 110 -0.57553 51 ALA 101 LYS 108 -0.31441 52 LYS 102 GLY 107 -0.45405 53 ASP 103 ASN 105 -0.74237 54 LYS 115 SER 117 -0.88882 55 LEU 120 GLU 124 -0.44511 56 ASN 121 ASP 123 -1.11578 57 ASN 121 GLU 124 -0.73349 58 GLU 122 GLU 124 -1.85080 59 GLU 122 ILE 125 -0.61691 60 ASP 123 ILE 125 -1.05087 61 ASP 123 GLN 126 -0.48073 62 GLU 124 GLN 126 -1.43746 63 GLU 124 LYS 127 -0.69575 64 ILE 125 LYS 127 -1.66670 65 ILE 125 MET 128 -0.41530 66 GLN 126 MET 128 -1.25114 67 GLN 126 VAL 129 -0.63976 68 LYS 127 VAL 129 -1.34664 69 LYS 127 ARG 130 -0.44448 70 MET 128 ARG 130 -0.70026 71 MET 128 ASP 131 -0.39133 72 VAL 129 ASP 131 -1.05959 73 ARG 130 ALA 132 -0.51758 74 ASP 131 GLU 133 -1.22422 75 ASP 131 ALA 134 -0.42812 76 ALA 132 ALA 134 -0.89364 77 ALA 132 ASN 135 -0.67376 78 GLU 133 ASN 135 -1.79809 79 ASN 135 GLU 137 -1.13658 80 ASN 135 ALA 138 -0.48312 81 ALA 136 ALA 138 -1.05293 82 ALA 136 ASP 139 -0.52369 83 GLU 137 ASP 139 -1.88754 84 GLU 137 ARG 140 -0.62385 85 ALA 138 ARG 140 -1.17607 86 ALA 138 LYS 141 -0.60479 87 ASP 139 LYS 141 -1.20295 88 ASP 139 PHE 142 -0.39809 89 ARG 140 PHE 142 -0.74282 90 ARG 140 GLU 143 -0.47723 91 LYS 141 GLU 143 -1.41306 92 LYS 141 GLU 144 -0.40932 93 PHE 142 GLU 144 -0.86861 94 PHE 142 LEU 145 -0.37534 95 GLU 143 LEU 145 -1.54192 96 GLU 143 VAL 146 -0.42518 97 GLU 144 VAL 146 -0.74884 98 GLU 144 GLN 147 -0.36137 99 LEU 145 GLN 147 -1.08042 100 LEU 145 THR 148 -0.35774 101 VAL 146 THR 148 -0.68896 102 VAL 146 ARG 149 -0.43836 103 GLN 147 ARG 149 -1.15872 104 GLN 147 ASN 150 -0.43799 105 THR 148 ASN 150 -0.90552 106 THR 148 GLN 151 -0.33561 107 ARG 149 GLN 151 -1.60741 108 ARG 149 GLY 152 -0.49272 109 ASN 150 GLY 152 -0.98293 110 ASN 150 ASP 153 -0.33398 111 GLN 151 ASP 153 -1.08052 112 GLN 151 HIS 154 -0.55966 113 GLY 152 HIS 154 -1.81212 114 GLY 152 LEU 155 -0.82612 115 ASP 153 LEU 155 -1.39923 116 ASP 153 LEU 156 -0.65408 117 HIS 154 LEU 156 -1.17308 118 HIS 154 HIS 157 -0.57839 119 LEU 155 HIS 157 -1.00278 120 LEU 155 SER 158 -0.45598 121 LEU 156 SER 158 -0.85461 122 LEU 156 THR 159 -0.47298 123 HIS 157 THR 159 -0.90550 124 SER 158 ARG 160 -0.53264 125 SER 158 LYS 161 -0.37201 126 THR 159 LYS 161 -1.27836 127 THR 159 GLN 162 -0.35695 128 ARG 160 GLN 162 -0.57136 129 LYS 161 VAL 163 -1.50593 130 LYS 161 GLU 164 -0.45912 131 GLN 162 GLU 164 -0.85420 132 GLN 162 GLU 165 -0.35718 133 VAL 163 GLU 165 -1.19544 134 VAL 163 ALA 166 -0.43312 135 GLU 164 ALA 166 -1.27027 136 ALA 166 ASP 168 -0.99342 137 ALA 166 LYS 169 -0.48771 138 GLY 167 LYS 169 -0.68652 139 PRO 171 ASP 173 -1.18094 140 PRO 171 ASP 174 -0.61064 141 ALA 172 ASP 174 -1.31164 142 ALA 172 LYS 175 -0.46068 143 ASP 173 LYS 175 -0.87912 144 ASP 174 THR 176 -0.81970 145 ASP 174 ALA 177 -0.33190 146 LYS 175 ALA 177 -0.89845 147 LYS 175 ILE 178 -0.43714 148 THR 176 ILE 178 -1.02818 149 THR 176 GLU 179 -0.37803 150 ALA 177 GLU 179 -0.96975 151 ALA 177 SER 180 -0.49962 152 ILE 178 SER 180 -1.30561 153 ILE 178 ALA 181 -0.58993 154 GLU 179 ALA 181 -1.08935 155 GLU 179 LEU 182 -0.44604 156 SER 180 LEU 182 -1.10809 157 SER 180 THR 183 -0.44370 158 ALA 181 THR 183 -1.07697 159 ALA 181 ALA 184 -0.47440 160 LEU 182 ALA 184 -1.13046 161 LEU 182 LEU 185 -0.47882 162 THR 183 LEU 185 -1.10750 163 THR 183 GLU 186 -0.44287 164 ALA 184 GLU 186 -1.15868 165 ALA 184 THR 187 -0.60374 166 LEU 185 THR 187 -1.40505 167 LEU 185 ALA 188 -0.59170 168 GLU 186 ALA 188 -1.11652 169 GLU 186 LEU 189 -0.37663 170 THR 187 LEU 189 -1.08090 171 ALA 188 LYS 190 -0.69390 172 ASP 193 ALA 195 -0.99246 173 ASP 193 ALA 196 -0.39788 174 LYS 194 ALA 196 -1.15743 175 LYS 194 ILE 197 -0.59810 176 ALA 195 ILE 197 -1.37862 177 ALA 195 GLU 198 -0.82402 178 ALA 196 GLU 198 -1.37452 179 ALA 196 ALA 199 -0.49157 180 ILE 197 ALA 199 -0.90322 181 ILE 197 LYS 200 -0.47783 182 GLU 198 LYS 200 -1.17745 183 GLU 198 MET 201 -0.40435 184 ALA 199 MET 201 -0.89161 185 ALA 199 GLN 202 -0.39294 186 LYS 200 GLN 202 -1.53455 187 LYS 200 GLU 203 -0.52523 188 MET 201 GLU 203 -1.17741 189 MET 201 LEU 204 -0.56001 190 GLN 202 LEU 204 -1.64804 191 GLN 202 ALA 205 -0.81697 192 GLU 203 ALA 205 -1.45297 193 GLU 203 GLN 206 -0.39816 194 LEU 204 GLN 206 -0.88163 195 LEU 204 VAL 207 -0.33971 196 ALA 205 VAL 207 -0.62869 197 SER 208 LYS 210 -0.99155 198 SER 208 LEU 211 -0.40944 199 GLN 209 LEU 211 -0.87679 200 GLN 209 MET 212 -0.37040 201 LYS 210 MET 212 -1.22263 202 LYS 210 GLU 213 -0.51967 203 LEU 211 GLU 213 -1.37766 204 LEU 211 ILE 214 -0.76467 205 MET 212 ILE 214 -1.36986 206 MET 212 ALA 215 -0.62393 207 GLU 213 ALA 215 -0.99630 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 95 101 116 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.384177310759541 1 roznica 0.384250707556218 1 roznica 0.384307506193799 1 roznica 0.384347679635179 1 roznica 0.384371239097852 1 roznica 0.384378234858487 1 roznica 0.384368756464022 1 roznica 0.384342932372062 1 roznica 0.384300929062213 1 roznica 0.384242949644203 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ALA 42 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 PRO 79 90 ALA 42 ARG 80 91 GLU 43 ASN 45 92 GLU 43 PRO 79 93 ASP 44 GLN 46 94 ASP 44 PRO 77 95 ASP 44 ALA 78 96 ASP 44 PRO 79 97 ASN 45 SER 47 98 ASN 45 PRO 77 99 GLN 46 ALA 48 100 SER 47 ASP 73 101 SER 47 GLY 74 102 ALA 48 ASN 71 103 ALA 48 LEU 72 104 ALA 48 ASP 73 105 ALA 48 THR 223 106 VAL 49 PHE 70 107 VAL 49 ASN 71 108 VAL 49 LEU 222 109 VAL 49 THR 223 110 SER 50 GLN 69 111 SER 50 PHE 70 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 PRO 79 GLY 81 138 ARG 80 MET 82 139 GLY 81 PRO 83 140 ILE 85 ALA 101 141 ILE 85 LYS 102 142 GLU 86 SER 100 143 GLU 86 ALA 101 144 VAL 87 VAL 99 145 VAL 87 SER 100 146 THR 88 HIS 98 147 THR 88 VAL 99 148 PHE 89 LEU 97 149 PHE 89 HIS 98 150 ASP 90 ILE 96 151 ASP 90 LEU 97 152 ILE 91 ALA 93 153 ILE 91 ASP 94 154 ILE 91 GLY 95 155 ILE 91 ILE 96 156 ILE 91 LEU 97 157 ASP 92 ASP 94 158 ASP 92 GLY 95 159 ALA 93 GLY 95 160 ASP 94 ILE 96 161 GLY 95 LYS 115 162 ILE 96 THR 113 163 ILE 96 ILE 114 164 ILE 96 LYS 115 165 LEU 97 ILE 112 166 LEU 97 THR 113 167 HIS 98 LYS 111 168 HIS 98 ILE 112 169 HIS 98 THR 113 170 VAL 99 GLN 110 171 VAL 99 LYS 111 172 SER 100 GLU 109 173 SER 100 GLN 110 174 ALA 101 LYS 108 175 ALA 101 GLU 109 176 LYS 102 LYS 104 177 LYS 102 SER 106 178 LYS 102 GLY 107 179 LYS 102 LYS 108 180 ASP 103 ASN 105 181 ASP 103 SER 106 182 LYS 104 SER 106 183 ASN 105 GLY 107 184 SER 106 LYS 108 185 ILE 114 ALA 116 186 LYS 115 SER 117 187 ALA 116 SER 118 188 LEU 120 GLU 122 189 LEU 120 ASP 123 190 LEU 120 GLU 124 191 ASN 121 ASP 123 192 ASN 121 GLU 124 193 ASN 121 ILE 125 194 GLU 122 GLU 124 195 GLU 122 ILE 125 196 GLU 122 GLN 126 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 GLU 137 LYS 141 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 174 300 PRO 171 ASP 173 301 PRO 171 ASP 174 302 PRO 171 LYS 175 303 ALA 172 ASP 174 304 ALA 172 LYS 175 305 ASP 173 LYS 175 306 ASP 173 THR 176 307 ASP 174 THR 176 308 ASP 174 ALA 177 309 LYS 175 ALA 177 310 LYS 175 ILE 178 311 THR 176 ILE 178 312 THR 176 GLU 179 313 ALA 177 GLU 179 314 ALA 177 SER 180 315 ALA 177 ALA 181 316 ILE 178 SER 180 317 ILE 178 ALA 181 318 ILE 178 LEU 182 319 GLU 179 ALA 181 320 GLU 179 LEU 182 321 SER 180 LEU 182 322 SER 180 THR 183 323 ALA 181 THR 183 324 ALA 181 ALA 184 325 LEU 182 ALA 184 326 LEU 182 LEU 185 327 THR 183 LEU 185 328 THR 183 GLU 186 329 THR 183 THR 187 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ALA 196 LYS 200 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 ILE 197 MET 201 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLN 202 GLN 206 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 GLN 206 SER 208 375 VAL 207 GLN 209 376 SER 208 LYS 210 377 SER 208 LEU 211 378 GLN 209 LEU 211 379 GLN 209 MET 212 380 LYS 210 MET 212 381 LYS 210 GLU 213 382 LYS 210 ILE 214 383 LEU 211 GLU 213 384 LEU 211 ILE 214 385 LEU 211 ALA 215 386 MET 212 ILE 214 387 MET 212 ALA 215 388 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.665785458892 VDW energy between peptide-group centers: -388.145777946848 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.49898 2 VAL 7 ASN 28 -0.57689 3 VAL 7 THR 29 -0.60303 4 PRO 9 LYS 27 -0.36949 5 LEU 10 ALA 26 -0.41754 6 LEU 10 GLN 55 -0.49662 7 LEU 10 GLY 56 -0.30262 8 SER 11 ILE 25 -0.72019 9 SER 11 GLN 55 -0.85988 10 LEU 12 THR 23 -0.48941 11 LEU 12 LEU 24 -0.39637 12 LEU 12 LEU 54 -0.66540 13 GLY 13 MET 21 -0.35105 14 GLY 13 THR 22 -0.44816 15 GLY 13 VAL 53 -0.56451 16 ILE 14 MET 21 -0.44056 17 GLU 15 GLY 19 -0.45562 18 GLU 15 VAL 20 -0.83142 19 THR 16 GLY 18 -1.24605 20 GLY 19 ARG 60 -0.63840 21 VAL 20 LYS 59 -0.45205 22 VAL 20 ARG 60 -0.57117 23 ALA 26 ASN 28 -0.52067 24 PRO 32 ILE 91 -0.36261 25 THR 33 ASP 90 -0.48159 26 LYS 34 THR 88 -0.31713 27 LYS 34 PHE 89 -0.45229 28 HIS 35 THR 88 -0.44021 29 SER 36 VAL 87 -0.39353 30 PHE 39 ARG 219 -0.76395 31 SER 40 LEU 220 -0.33889 32 THR 41 ARG 80 -0.30311 33 THR 41 LEU 220 -0.34171 34 GLU 43 ASN 45 -0.74432 35 GLU 43 PRO 79 -0.67308 36 ASP 44 ALA 78 -0.31257 37 SER 47 ASP 73 -0.32924 38 SER 47 GLY 74 -0.36047 39 ALA 48 LEU 72 -0.47001 40 VAL 49 THR 223 -0.82069 41 SER 50 PHE 70 -0.79358 42 ILE 51 GLN 69 -1.02432 43 HIS 52 GLY 68 -0.64041 44 VAL 53 SER 66 -0.85242 45 LEU 54 ASN 64 -0.32726 46 LEU 54 LYS 65 -0.53526 47 GLN 55 ASN 64 -0.31766 48 ARG 60 ALA 62 -0.94816 49 ALA 61 ASP 63 -0.89963 50 ILE 85 ALA 101 -0.44202 51 ILE 85 LYS 102 -0.30145 52 GLU 86 ALA 101 -0.32975 53 PHE 89 HIS 98 -0.41225 54 ASP 90 LEU 97 -0.60167 55 ILE 91 GLY 95 -0.45043 56 ILE 91 ILE 96 -0.45002 57 ASP 92 ASP 94 -0.85629 58 GLY 95 LYS 115 -0.30157 59 ILE 96 ILE 114 -0.34563 60 LEU 97 THR 113 -0.60539 61 HIS 98 ILE 112 -0.61135 62 VAL 99 LYS 111 -0.48580 63 SER 100 GLU 109 -0.38665 64 SER 100 GLN 110 -0.57513 65 ALA 101 LYS 108 -0.31355 66 ALA 101 GLU 109 -0.30617 67 LYS 102 GLY 107 -0.45215 68 ASP 103 ASN 105 -0.73951 69 LYS 115 SER 117 -0.89912 70 LEU 120 GLU 124 -0.44764 71 ASN 121 ASP 123 -1.11365 72 ASN 121 GLU 124 -0.72744 73 GLU 122 GLU 124 -1.82178 74 GLU 122 ILE 125 -0.61195 75 ASP 123 ILE 125 -1.04707 76 ASP 123 GLN 126 -0.48410 77 GLU 124 GLN 126 -1.44454 78 GLU 124 LYS 127 -0.69390 79 ILE 125 LYS 127 -1.64085 80 ILE 125 MET 128 -0.41725 81 GLN 126 MET 128 -1.24607 82 GLN 126 VAL 129 -0.64209 83 LYS 127 VAL 129 -1.35921 84 LYS 127 ARG 130 -0.44665 85 MET 128 ARG 130 -0.70136 86 MET 128 ASP 131 -0.39390 87 VAL 129 ASP 131 -1.06264 88 ARG 130 ALA 132 -0.51805 89 ASP 131 GLU 133 -1.24149 90 ASP 131 ALA 134 -0.43118 91 ALA 132 ALA 134 -0.89594 92 ALA 132 ASN 135 -0.66813 93 GLU 133 ASN 135 -1.76403 94 ASN 135 GLU 137 -1.15487 95 ASN 135 ALA 138 -0.48790 96 ALA 136 ALA 138 -1.06134 97 ALA 136 ASP 139 -0.52554 98 GLU 137 ASP 139 -1.87488 99 GLU 137 ARG 140 -0.61570 100 ALA 138 ARG 140 -1.17938 101 ALA 138 LYS 141 -0.60027 102 ASP 139 LYS 141 -1.19959 103 ASP 139 PHE 142 -0.40138 104 ARG 140 PHE 142 -0.75052 105 ARG 140 GLU 143 -0.48342 106 LYS 141 GLU 143 -1.42766 107 LYS 141 GLU 144 -0.40984 108 PHE 142 GLU 144 -0.86139 109 PHE 142 LEU 145 -0.37405 110 GLU 143 LEU 145 -1.52834 111 GLU 143 VAL 146 -0.42142 112 GLU 144 VAL 146 -0.74403 113 GLU 144 GLN 147 -0.35937 114 LEU 145 GLN 147 -1.07900 115 LEU 145 THR 148 -0.35898 116 VAL 146 THR 148 -0.68517 117 VAL 146 ARG 149 -0.43426 118 GLN 147 ARG 149 -1.15195 119 GLN 147 ASN 150 -0.43728 120 THR 148 ASN 150 -0.90437 121 THR 148 GLN 151 -0.33526 122 ARG 149 GLN 151 -1.59030 123 ARG 149 GLY 152 -0.49094 124 ASN 150 GLY 152 -0.98093 125 ASN 150 ASP 153 -0.33801 126 GLN 151 ASP 153 -1.08000 127 GLN 151 HIS 154 -0.56600 128 GLY 152 HIS 154 -1.82357 129 GLY 152 LEU 155 -0.83374 130 ASP 153 LEU 155 -1.39439 131 ASP 153 LEU 156 -0.65032 132 HIS 154 LEU 156 -1.16085 133 HIS 154 HIS 157 -0.57352 134 LEU 155 HIS 157 -0.99857 135 LEU 155 SER 158 -0.45628 136 LEU 156 SER 158 -0.85759 137 LEU 156 THR 159 -0.47560 138 HIS 157 THR 159 -0.91204 139 SER 158 ARG 160 -0.53159 140 SER 158 LYS 161 -0.37392 141 THR 159 LYS 161 -1.29132 142 THR 159 GLN 162 -0.35699 143 ARG 160 GLN 162 -0.56861 144 LYS 161 VAL 163 -1.48943 145 LYS 161 GLU 164 -0.45867 146 GLN 162 GLU 164 -0.86211 147 GLN 162 GLU 165 -0.35761 148 VAL 163 GLU 165 -1.19694 149 VAL 163 ALA 166 -0.42957 150 GLU 164 ALA 166 -1.25319 151 ALA 166 ASP 168 -0.99577 152 ALA 166 LYS 169 -0.48664 153 GLY 167 LYS 169 -0.68735 154 PRO 171 ASP 173 -1.18432 155 PRO 171 ASP 174 -0.61228 156 ALA 172 ASP 174 -1.29743 157 ALA 172 LYS 175 -0.46000 158 ASP 173 LYS 175 -0.88188 159 ASP 174 THR 176 -0.82017 160 ASP 174 ALA 177 -0.33288 161 LYS 175 ALA 177 -0.89953 162 LYS 175 ILE 178 -0.43459 163 THR 176 ILE 178 -1.02084 164 THR 176 GLU 179 -0.37779 165 ALA 177 GLU 179 -0.96747 166 ALA 177 SER 180 -0.49885 167 ILE 178 SER 180 -1.31105 168 ILE 178 ALA 181 -0.59378 169 GLU 179 ALA 181 -1.09479 170 GLU 179 LEU 182 -0.44801 171 SER 180 LEU 182 -1.10696 172 SER 180 THR 183 -0.44173 173 ALA 181 THR 183 -1.07850 174 ALA 181 ALA 184 -0.47501 175 LEU 182 ALA 184 -1.13177 176 LEU 182 LEU 185 -0.47733 177 THR 183 LEU 185 -1.10545 178 THR 183 GLU 186 -0.44104 179 ALA 184 GLU 186 -1.14789 180 ALA 184 THR 187 -0.60382 181 LEU 185 THR 187 -1.40858 182 LEU 185 ALA 188 -0.59415 183 GLU 186 ALA 188 -1.11986 184 GLU 186 LEU 189 -0.37697 185 THR 187 LEU 189 -1.07966 186 ALA 188 LYS 190 -0.69343 187 ASP 193 ALA 195 -1.00020 188 ASP 193 ALA 196 -0.39774 189 LYS 194 ALA 196 -1.15484 190 LYS 194 ILE 197 -0.59956 191 ALA 195 ILE 197 -1.37506 192 ALA 195 GLU 198 -0.81995 193 ALA 196 GLU 198 -1.38167 194 ALA 196 ALA 199 -0.49597 195 ILE 197 ALA 199 -0.90925 196 ILE 197 LYS 200 -0.48381 197 GLU 198 LYS 200 -1.19131 198 GLU 198 MET 201 -0.40389 199 ALA 199 MET 201 -0.88860 200 ALA 199 GLN 202 -0.39188 201 LYS 200 GLN 202 -1.51596 202 LYS 200 GLU 203 -0.52012 203 MET 201 GLU 203 -1.17752 204 MET 201 LEU 204 -0.56176 205 GLN 202 LEU 204 -1.65038 206 GLN 202 ALA 205 -0.82202 207 GLU 203 ALA 205 -1.45586 208 GLU 203 GLN 206 -0.39858 209 LEU 204 GLN 206 -0.88119 210 LEU 204 VAL 207 -0.34274 211 ALA 205 VAL 207 -0.63540 212 SER 208 LYS 210 -0.98205 213 SER 208 LEU 211 -0.41003 214 GLN 209 LEU 211 -0.89104 215 GLN 209 MET 212 -0.37512 216 LYS 210 MET 212 -1.22468 217 LYS 210 GLU 213 -0.52322 218 LEU 211 GLU 213 -1.38116 219 LEU 211 ILE 214 -0.76498 220 MET 212 ILE 214 -1.36108 221 MET 212 ALA 215 -0.61852 222 GLU 213 ALA 215 -0.99244 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.49898 2 VAL 7 THR 29 -0.60303 3 PRO 9 LYS 27 -0.36949 4 LEU 10 ALA 26 -0.41754 5 LEU 10 GLY 56 -0.30262 6 SER 11 ILE 25 -0.72019 7 SER 11 GLN 55 -0.85988 8 LEU 12 THR 23 -0.48941 9 LEU 12 LEU 54 -0.66540 10 GLY 13 THR 22 -0.44816 11 GLY 13 VAL 53 -0.56451 12 ILE 14 MET 21 -0.44056 13 GLU 15 VAL 20 -0.83142 14 THR 16 GLY 18 -1.24605 15 GLY 19 ARG 60 -0.63840 16 VAL 20 LYS 59 -0.45205 17 ALA 26 ASN 28 -0.52067 18 PRO 32 ILE 91 -0.36261 19 THR 33 ASP 90 -0.48159 20 LYS 34 PHE 89 -0.45229 21 HIS 35 THR 88 -0.44021 22 SER 36 VAL 87 -0.39353 23 PHE 39 ARG 219 -0.76395 24 THR 41 ARG 80 -0.30311 25 THR 41 LEU 220 -0.34171 26 GLU 43 ASN 45 -0.74432 27 GLU 43 PRO 79 -0.67308 28 ASP 44 ALA 78 -0.31257 29 SER 47 GLY 74 -0.36047 30 ALA 48 LEU 72 -0.47001 31 VAL 49 THR 223 -0.82069 32 SER 50 PHE 70 -0.79358 33 ILE 51 GLN 69 -1.02432 34 HIS 52 GLY 68 -0.64041 35 VAL 53 SER 66 -0.85242 36 LEU 54 LYS 65 -0.53526 37 GLN 55 ASN 64 -0.31766 38 ARG 60 ALA 62 -0.94816 39 ALA 61 ASP 63 -0.89963 40 ILE 85 ALA 101 -0.44202 41 PHE 89 HIS 98 -0.41225 42 ASP 90 LEU 97 -0.60167 43 ILE 91 GLY 95 -0.45043 44 ASP 92 ASP 94 -0.85629 45 GLY 95 LYS 115 -0.30157 46 ILE 96 ILE 114 -0.34563 47 LEU 97 THR 113 -0.60539 48 HIS 98 ILE 112 -0.61135 49 VAL 99 LYS 111 -0.48580 50 SER 100 GLN 110 -0.57513 51 ALA 101 LYS 108 -0.31355 52 LYS 102 GLY 107 -0.45215 53 ASP 103 ASN 105 -0.73951 54 LYS 115 SER 117 -0.89912 55 LEU 120 GLU 124 -0.44764 56 ASN 121 ASP 123 -1.11365 57 ASN 121 GLU 124 -0.72744 58 GLU 122 GLU 124 -1.82178 59 GLU 122 ILE 125 -0.61195 60 ASP 123 ILE 125 -1.04707 61 ASP 123 GLN 126 -0.48410 62 GLU 124 GLN 126 -1.44454 63 GLU 124 LYS 127 -0.69390 64 ILE 125 LYS 127 -1.64085 65 ILE 125 MET 128 -0.41725 66 GLN 126 MET 128 -1.24607 67 GLN 126 VAL 129 -0.64209 68 LYS 127 VAL 129 -1.35921 69 LYS 127 ARG 130 -0.44665 70 MET 128 ARG 130 -0.70136 71 MET 128 ASP 131 -0.39390 72 VAL 129 ASP 131 -1.06264 73 ARG 130 ALA 132 -0.51805 74 ASP 131 GLU 133 -1.24149 75 ASP 131 ALA 134 -0.43118 76 ALA 132 ALA 134 -0.89594 77 ALA 132 ASN 135 -0.66813 78 GLU 133 ASN 135 -1.76403 79 ASN 135 GLU 137 -1.15487 80 ASN 135 ALA 138 -0.48790 81 ALA 136 ALA 138 -1.06134 82 ALA 136 ASP 139 -0.52554 83 GLU 137 ASP 139 -1.87488 84 GLU 137 ARG 140 -0.61570 85 ALA 138 ARG 140 -1.17938 86 ALA 138 LYS 141 -0.60027 87 ASP 139 LYS 141 -1.19959 88 ASP 139 PHE 142 -0.40138 89 ARG 140 PHE 142 -0.75052 90 ARG 140 GLU 143 -0.48342 91 LYS 141 GLU 143 -1.42766 92 LYS 141 GLU 144 -0.40984 93 PHE 142 GLU 144 -0.86139 94 PHE 142 LEU 145 -0.37405 95 GLU 143 LEU 145 -1.52834 96 GLU 143 VAL 146 -0.42142 97 GLU 144 VAL 146 -0.74403 98 GLU 144 GLN 147 -0.35937 99 LEU 145 GLN 147 -1.07900 100 LEU 145 THR 148 -0.35898 101 VAL 146 THR 148 -0.68517 102 VAL 146 ARG 149 -0.43426 103 GLN 147 ARG 149 -1.15195 104 GLN 147 ASN 150 -0.43728 105 THR 148 ASN 150 -0.90437 106 THR 148 GLN 151 -0.33526 107 ARG 149 GLN 151 -1.59030 108 ARG 149 GLY 152 -0.49094 109 ASN 150 GLY 152 -0.98093 110 ASN 150 ASP 153 -0.33801 111 GLN 151 ASP 153 -1.08000 112 GLN 151 HIS 154 -0.56600 113 GLY 152 HIS 154 -1.82357 114 GLY 152 LEU 155 -0.83374 115 ASP 153 LEU 155 -1.39439 116 ASP 153 LEU 156 -0.65032 117 HIS 154 LEU 156 -1.16085 118 HIS 154 HIS 157 -0.57352 119 LEU 155 HIS 157 -0.99857 120 LEU 155 SER 158 -0.45628 121 LEU 156 SER 158 -0.85759 122 LEU 156 THR 159 -0.47560 123 HIS 157 THR 159 -0.91204 124 SER 158 ARG 160 -0.53159 125 SER 158 LYS 161 -0.37392 126 THR 159 LYS 161 -1.29132 127 THR 159 GLN 162 -0.35699 128 ARG 160 GLN 162 -0.56861 129 LYS 161 VAL 163 -1.48943 130 LYS 161 GLU 164 -0.45867 131 GLN 162 GLU 164 -0.86211 132 GLN 162 GLU 165 -0.35761 133 VAL 163 GLU 165 -1.19694 134 VAL 163 ALA 166 -0.42957 135 GLU 164 ALA 166 -1.25319 136 ALA 166 ASP 168 -0.99577 137 ALA 166 LYS 169 -0.48664 138 GLY 167 LYS 169 -0.68735 139 PRO 171 ASP 173 -1.18432 140 PRO 171 ASP 174 -0.61228 141 ALA 172 ASP 174 -1.29743 142 ALA 172 LYS 175 -0.46000 143 ASP 173 LYS 175 -0.88188 144 ASP 174 THR 176 -0.82017 145 ASP 174 ALA 177 -0.33288 146 LYS 175 ALA 177 -0.89953 147 LYS 175 ILE 178 -0.43459 148 THR 176 ILE 178 -1.02084 149 THR 176 GLU 179 -0.37779 150 ALA 177 GLU 179 -0.96747 151 ALA 177 SER 180 -0.49885 152 ILE 178 SER 180 -1.31105 153 ILE 178 ALA 181 -0.59378 154 GLU 179 ALA 181 -1.09479 155 GLU 179 LEU 182 -0.44801 156 SER 180 LEU 182 -1.10696 157 SER 180 THR 183 -0.44173 158 ALA 181 THR 183 -1.07850 159 ALA 181 ALA 184 -0.47501 160 LEU 182 ALA 184 -1.13177 161 LEU 182 LEU 185 -0.47733 162 THR 183 LEU 185 -1.10545 163 THR 183 GLU 186 -0.44104 164 ALA 184 GLU 186 -1.14789 165 ALA 184 THR 187 -0.60382 166 LEU 185 THR 187 -1.40858 167 LEU 185 ALA 188 -0.59415 168 GLU 186 ALA 188 -1.11986 169 GLU 186 LEU 189 -0.37697 170 THR 187 LEU 189 -1.07966 171 ALA 188 LYS 190 -0.69343 172 ASP 193 ALA 195 -1.00020 173 ASP 193 ALA 196 -0.39774 174 LYS 194 ALA 196 -1.15484 175 LYS 194 ILE 197 -0.59956 176 ALA 195 ILE 197 -1.37506 177 ALA 195 GLU 198 -0.81995 178 ALA 196 GLU 198 -1.38167 179 ALA 196 ALA 199 -0.49597 180 ILE 197 ALA 199 -0.90925 181 ILE 197 LYS 200 -0.48381 182 GLU 198 LYS 200 -1.19131 183 GLU 198 MET 201 -0.40389 184 ALA 199 MET 201 -0.88860 185 ALA 199 GLN 202 -0.39188 186 LYS 200 GLN 202 -1.51596 187 LYS 200 GLU 203 -0.52012 188 MET 201 GLU 203 -1.17752 189 MET 201 LEU 204 -0.56176 190 GLN 202 LEU 204 -1.65038 191 GLN 202 ALA 205 -0.82202 192 GLU 203 ALA 205 -1.45586 193 GLU 203 GLN 206 -0.39858 194 LEU 204 GLN 206 -0.88119 195 LEU 204 VAL 207 -0.34274 196 ALA 205 VAL 207 -0.63540 197 SER 208 LYS 210 -0.98205 198 SER 208 LEU 211 -0.41003 199 GLN 209 LEU 211 -0.89104 200 GLN 209 MET 212 -0.37512 201 LYS 210 MET 212 -1.22468 202 LYS 210 GLU 213 -0.52322 203 LEU 211 GLU 213 -1.38116 204 LEU 211 ILE 214 -0.76498 205 MET 212 ILE 214 -1.36108 206 MET 212 ALA 215 -0.61852 207 GLU 213 ALA 215 -0.99244 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 95 101 116 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.384169123280775 1 roznica 0.384079829882683 1 roznica 0.383975370830575 1 roznica 0.383856075471887 1 roznica 0.383722298548635 1 roznica 0.383574417578229 1 roznica 0.383412830248267 1 roznica 0.383237951861743 1 roznica 0.383050212947196 1 roznica 0.382850056807313 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ALA 42 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 ILE 51 GLY 68 112 ILE 51 GLN 69 113 ILE 51 PHE 70 114 HIS 52 SER 66 115 HIS 52 LEU 67 116 HIS 52 GLY 68 117 HIS 52 GLN 69 118 VAL 53 LYS 65 119 VAL 53 SER 66 120 VAL 53 LEU 67 121 LEU 54 ASN 64 122 LEU 54 LYS 65 123 LEU 54 SER 66 124 GLN 55 ASN 64 125 GLY 56 ARG 58 126 GLU 57 LYS 59 127 ARG 58 ARG 60 128 LYS 59 ALA 61 129 ARG 60 ALA 62 130 ARG 60 ASP 63 131 ALA 61 ASP 63 132 ALA 62 ASN 64 133 LYS 65 LEU 67 134 SER 66 GLY 68 135 ILE 75 PRO 77 136 PRO 79 GLY 81 137 ARG 80 MET 82 138 GLY 81 PRO 83 139 ILE 85 ALA 101 140 ILE 85 LYS 102 141 GLU 86 SER 100 142 GLU 86 ALA 101 143 VAL 87 VAL 99 144 VAL 87 SER 100 145 THR 88 HIS 98 146 THR 88 VAL 99 147 PHE 89 LEU 97 148 PHE 89 HIS 98 149 ASP 90 ILE 96 150 ASP 90 LEU 97 151 ILE 91 ALA 93 152 ILE 91 ASP 94 153 ILE 91 GLY 95 154 ILE 91 ILE 96 155 ILE 91 LEU 97 156 ASP 92 ASP 94 157 ASP 92 GLY 95 158 ALA 93 GLY 95 159 ASP 94 ILE 96 160 GLY 95 LYS 115 161 ILE 96 THR 113 162 ILE 96 ILE 114 163 ILE 96 LYS 115 164 LEU 97 ILE 112 165 LEU 97 THR 113 166 HIS 98 LYS 111 167 HIS 98 ILE 112 168 HIS 98 THR 113 169 VAL 99 GLN 110 170 VAL 99 LYS 111 171 SER 100 GLU 109 172 SER 100 GLN 110 173 ALA 101 LYS 108 174 ALA 101 GLU 109 175 LYS 102 LYS 104 176 LYS 102 SER 106 177 LYS 102 GLY 107 178 LYS 102 LYS 108 179 ASP 103 ASN 105 180 ASP 103 SER 106 181 LYS 104 SER 106 182 ASN 105 GLY 107 183 ILE 114 ALA 116 184 LYS 115 SER 117 185 ALA 116 SER 118 186 LEU 120 GLU 122 187 LEU 120 ASP 123 188 LEU 120 GLU 124 189 ASN 121 ASP 123 190 ASN 121 GLU 124 191 ASN 121 ILE 125 192 GLU 122 GLU 124 193 GLU 122 ILE 125 194 GLU 122 GLN 126 195 ASP 123 ILE 125 196 ASP 123 GLN 126 197 ASP 123 LYS 127 198 GLU 124 GLN 126 199 GLU 124 LYS 127 200 ILE 125 LYS 127 201 ILE 125 MET 128 202 GLN 126 MET 128 203 GLN 126 VAL 129 204 GLN 126 ARG 130 205 LYS 127 VAL 129 206 LYS 127 ARG 130 207 LYS 127 ASP 131 208 MET 128 ARG 130 209 MET 128 ASP 131 210 VAL 129 ASP 131 211 VAL 129 ALA 132 212 ARG 130 ALA 132 213 ARG 130 GLU 133 214 ASP 131 GLU 133 215 ASP 131 ALA 134 216 ASP 131 ASN 135 217 ALA 132 ALA 134 218 ALA 132 ASN 135 219 GLU 133 ASN 135 220 ALA 134 ALA 136 221 ASN 135 GLU 137 222 ASN 135 ALA 138 223 ALA 136 ALA 138 224 ALA 136 ASP 139 225 GLU 137 ASP 139 226 GLU 137 ARG 140 227 GLU 137 LYS 141 228 ALA 138 ARG 140 229 ALA 138 LYS 141 230 ALA 138 PHE 142 231 ASP 139 LYS 141 232 ASP 139 PHE 142 233 ASP 139 GLU 143 234 ARG 140 PHE 142 235 ARG 140 GLU 143 236 LYS 141 GLU 143 237 LYS 141 GLU 144 238 PHE 142 GLU 144 239 PHE 142 LEU 145 240 GLU 143 LEU 145 241 GLU 143 VAL 146 242 GLU 144 VAL 146 243 GLU 144 GLN 147 244 LEU 145 GLN 147 245 LEU 145 THR 148 246 LEU 145 ARG 149 247 VAL 146 THR 148 248 VAL 146 ARG 149 249 VAL 146 ASN 150 250 GLN 147 ARG 149 251 GLN 147 ASN 150 252 THR 148 ASN 150 253 THR 148 GLN 151 254 ARG 149 GLN 151 255 ARG 149 GLY 152 256 ASN 150 GLY 152 257 ASN 150 ASP 153 258 GLN 151 ASP 153 259 GLN 151 HIS 154 260 GLN 151 LEU 155 261 GLY 152 HIS 154 262 GLY 152 LEU 155 263 GLY 152 LEU 156 264 ASP 153 LEU 155 265 ASP 153 LEU 156 266 ASP 153 HIS 157 267 HIS 154 LEU 156 268 HIS 154 HIS 157 269 HIS 154 SER 158 270 LEU 155 HIS 157 271 LEU 155 SER 158 272 LEU 155 THR 159 273 LEU 156 SER 158 274 LEU 156 THR 159 275 HIS 157 THR 159 276 HIS 157 ARG 160 277 SER 158 ARG 160 278 SER 158 LYS 161 279 SER 158 GLN 162 280 THR 159 LYS 161 281 THR 159 GLN 162 282 ARG 160 GLN 162 283 ARG 160 VAL 163 284 LYS 161 VAL 163 285 LYS 161 GLU 164 286 GLN 162 GLU 164 287 GLN 162 GLU 165 288 VAL 163 GLU 165 289 VAL 163 ALA 166 290 GLU 164 ALA 166 291 GLU 165 GLY 167 292 ALA 166 ASP 168 293 ALA 166 LYS 169 294 GLY 167 LYS 169 295 ASP 168 LEU 170 296 LEU 170 ALA 172 297 LEU 170 ASP 174 298 PRO 171 ASP 173 299 PRO 171 ASP 174 300 PRO 171 LYS 175 301 ALA 172 ASP 174 302 ALA 172 LYS 175 303 ASP 173 LYS 175 304 ASP 173 THR 176 305 ASP 174 THR 176 306 ASP 174 ALA 177 307 LYS 175 ALA 177 308 LYS 175 ILE 178 309 THR 176 ILE 178 310 THR 176 GLU 179 311 ALA 177 GLU 179 312 ALA 177 SER 180 313 ALA 177 ALA 181 314 ILE 178 SER 180 315 ILE 178 ALA 181 316 ILE 178 LEU 182 317 GLU 179 ALA 181 318 GLU 179 LEU 182 319 SER 180 LEU 182 320 SER 180 THR 183 321 ALA 181 THR 183 322 ALA 181 ALA 184 323 LEU 182 ALA 184 324 LEU 182 LEU 185 325 THR 183 LEU 185 326 THR 183 GLU 186 327 THR 183 THR 187 328 ALA 184 GLU 186 329 ALA 184 THR 187 330 ALA 184 ALA 188 331 LEU 185 THR 187 332 LEU 185 ALA 188 333 GLU 186 ALA 188 334 GLU 186 LEU 189 335 THR 187 LEU 189 336 THR 187 LYS 190 337 ALA 188 LYS 190 338 LEU 189 GLY 191 339 GLY 191 ASP 193 340 GLU 192 LYS 194 341 ASP 193 ALA 195 342 ASP 193 ALA 196 343 LYS 194 ALA 196 344 LYS 194 ILE 197 345 LYS 194 GLU 198 346 ALA 195 ILE 197 347 ALA 195 GLU 198 348 ALA 195 ALA 199 349 ALA 196 GLU 198 350 ALA 196 ALA 199 351 ALA 196 LYS 200 352 ILE 197 ALA 199 353 ILE 197 LYS 200 354 ILE 197 MET 201 355 GLU 198 LYS 200 356 GLU 198 MET 201 357 ALA 199 MET 201 358 ALA 199 GLN 202 359 LYS 200 GLN 202 360 LYS 200 GLU 203 361 MET 201 GLU 203 362 MET 201 LEU 204 363 MET 201 ALA 205 364 GLN 202 LEU 204 365 GLN 202 ALA 205 366 GLN 202 GLN 206 367 GLU 203 ALA 205 368 GLU 203 GLN 206 369 LEU 204 GLN 206 370 LEU 204 VAL 207 371 ALA 205 VAL 207 372 GLN 206 SER 208 373 VAL 207 GLN 209 374 SER 208 LYS 210 375 SER 208 LEU 211 376 GLN 209 LEU 211 377 GLN 209 MET 212 378 LYS 210 MET 212 379 LYS 210 GLU 213 380 LYS 210 ILE 214 381 LEU 211 GLU 213 382 LEU 211 ILE 214 383 LEU 211 ALA 215 384 MET 212 ILE 214 385 MET 212 ALA 215 386 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.533296867304 VDW energy between peptide-group centers: -389.095198317497 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.49240 2 VAL 7 ASN 28 -0.57807 3 VAL 7 THR 29 -0.60165 4 PRO 9 LYS 27 -0.36960 5 LEU 10 ALA 26 -0.41692 6 LEU 10 GLN 55 -0.49811 7 LEU 10 GLY 56 -0.30414 8 SER 11 ILE 25 -0.72695 9 SER 11 GLN 55 -0.85271 10 LEU 12 THR 23 -0.48909 11 LEU 12 LEU 24 -0.40079 12 LEU 12 LEU 54 -0.66107 13 GLY 13 MET 21 -0.34857 14 GLY 13 THR 22 -0.44324 15 GLY 13 VAL 53 -0.56412 16 ILE 14 MET 21 -0.43727 17 GLU 15 GLY 19 -0.46068 18 GLU 15 VAL 20 -0.84077 19 THR 16 GLY 18 -1.25630 20 GLY 19 ARG 60 -0.64077 21 VAL 20 LYS 59 -0.45045 22 VAL 20 ARG 60 -0.56796 23 ALA 26 ASN 28 -0.52084 24 PRO 32 ILE 91 -0.36107 25 THR 33 ASP 90 -0.47894 26 LYS 34 THR 88 -0.31908 27 LYS 34 PHE 89 -0.45432 28 HIS 35 THR 88 -0.44140 29 SER 36 VAL 87 -0.39313 30 PHE 39 ARG 219 -0.75640 31 SER 40 LEU 220 -0.33528 32 THR 41 ARG 80 -0.30504 33 THR 41 LEU 220 -0.33741 34 GLU 43 ASN 45 -0.74320 35 GLU 43 PRO 79 -0.65040 36 ASP 44 ALA 78 -0.30970 37 SER 47 ASP 73 -0.32963 38 SER 47 GLY 74 -0.36050 39 ALA 48 LEU 72 -0.47164 40 VAL 49 THR 223 -0.81529 41 SER 50 PHE 70 -0.79620 42 ILE 51 GLN 69 -1.02750 43 HIS 52 GLY 68 -0.63703 44 VAL 53 SER 66 -0.85209 45 LEU 54 ASN 64 -0.32803 46 LEU 54 LYS 65 -0.53678 47 GLN 55 ASN 64 -0.31581 48 ARG 60 ALA 62 -0.94252 49 ALA 61 ASP 63 -0.90551 50 ILE 85 ALA 101 -0.43966 51 ILE 85 LYS 102 -0.30049 52 GLU 86 ALA 101 -0.32916 53 PHE 89 HIS 98 -0.41135 54 ASP 90 LEU 97 -0.60138 55 ILE 91 GLY 95 -0.44849 56 ILE 91 ILE 96 -0.44947 57 ASP 92 ASP 94 -0.84423 58 GLY 95 LYS 115 -0.30278 59 ILE 96 ILE 114 -0.34572 60 LEU 97 THR 113 -0.60477 61 HIS 98 ILE 112 -0.61350 62 VAL 99 LYS 111 -0.48527 63 SER 100 GLU 109 -0.38151 64 SER 100 GLN 110 -0.57387 65 ALA 101 LYS 108 -0.31215 66 ALA 101 GLU 109 -0.30331 67 LYS 102 GLY 107 -0.45015 68 ASP 103 ASN 105 -0.73458 69 LYS 115 SER 117 -0.90660 70 LEU 120 GLU 124 -0.44851 71 ASN 121 ASP 123 -1.10935 72 ASN 121 GLU 124 -0.71132 73 GLU 122 GLU 124 -1.76602 74 GLU 122 ILE 125 -0.60554 75 ASP 123 ILE 125 -1.05629 76 ASP 123 GLN 126 -0.49212 77 GLU 124 GLN 126 -1.46303 78 GLU 124 LYS 127 -0.69165 79 ILE 125 LYS 127 -1.60389 80 ILE 125 MET 128 -0.41782 81 GLN 126 MET 128 -1.23133 82 GLN 126 VAL 129 -0.64242 83 LYS 127 VAL 129 -1.38792 84 LYS 127 ARG 130 -0.45147 85 MET 128 ARG 130 -0.70572 86 MET 128 ASP 131 -0.39599 87 VAL 129 ASP 131 -1.06325 88 ARG 130 ALA 132 -0.52345 89 ASP 131 GLU 133 -1.27863 90 ASP 131 ALA 134 -0.43670 91 ALA 132 ALA 134 -0.90174 92 ALA 132 ASN 135 -0.65198 93 GLU 133 ASN 135 -1.68518 94 ASN 135 GLU 137 -1.19429 95 ASN 135 ALA 138 -0.49776 96 ALA 136 ALA 138 -1.06703 97 ALA 136 ASP 139 -0.52496 98 GLU 137 ASP 139 -1.83382 99 GLU 137 ARG 140 -0.60184 100 ALA 138 ARG 140 -1.18184 101 ALA 138 LYS 141 -0.59457 102 ASP 139 LYS 141 -1.19842 103 ASP 139 PHE 142 -0.40869 104 ARG 140 PHE 142 -0.76372 105 ARG 140 GLU 143 -0.49273 106 LYS 141 GLU 143 -1.45460 107 LYS 141 GLU 144 -0.41057 108 PHE 142 GLU 144 -0.85012 109 PHE 142 LEU 145 -0.37218 110 GLU 143 LEU 145 -1.50500 111 GLU 143 VAL 146 -0.41565 112 GLU 144 VAL 146 -0.74062 113 GLU 144 GLN 147 -0.35776 114 LEU 145 GLN 147 -1.07605 115 LEU 145 THR 148 -0.36150 116 VAL 146 THR 148 -0.68334 117 VAL 146 ARG 149 -0.43164 118 GLN 147 ARG 149 -1.14906 119 GLN 147 ASN 150 -0.43675 120 THR 148 ASN 150 -0.90570 121 THR 148 GLN 151 -0.33461 122 ARG 149 GLN 151 -1.56310 123 ARG 149 GLY 152 -0.48734 124 ASN 150 GLY 152 -0.98259 125 ASN 150 ASP 153 -0.34266 126 GLN 151 ASP 153 -1.08392 127 GLN 151 HIS 154 -0.57268 128 GLY 152 HIS 154 -1.82415 129 GLY 152 LEU 155 -0.84007 130 ASP 153 LEU 155 -1.39130 131 ASP 153 LEU 156 -0.64678 132 HIS 154 LEU 156 -1.14800 133 HIS 154 HIS 157 -0.56989 134 LEU 155 HIS 157 -0.99560 135 LEU 155 SER 158 -0.45710 136 LEU 156 SER 158 -0.85979 137 LEU 156 THR 159 -0.47585 138 HIS 157 THR 159 -0.91722 139 SER 158 ARG 160 -0.53510 140 SER 158 LYS 161 -0.37985 141 THR 159 LYS 161 -1.31487 142 THR 159 GLN 162 -0.35865 143 ARG 160 GLN 162 -0.56721 144 LYS 161 VAL 163 -1.45114 145 LYS 161 GLU 164 -0.45562 146 GLN 162 GLU 164 -0.87681 147 GLN 162 GLU 165 -0.35998 148 VAL 163 GLU 165 -1.20255 149 VAL 163 ALA 166 -0.42610 150 GLU 164 ALA 166 -1.23220 151 ALA 166 ASP 168 -0.99685 152 ALA 166 LYS 169 -0.48440 153 GLY 167 LYS 169 -0.68642 154 PRO 171 ASP 173 -1.19080 155 PRO 171 ASP 174 -0.61464 156 ALA 172 ASP 174 -1.28909 157 ALA 172 LYS 175 -0.45998 158 ASP 173 LYS 175 -0.88376 159 ASP 174 THR 176 -0.82290 160 ASP 174 ALA 177 -0.33473 161 LYS 175 ALA 177 -0.90242 162 LYS 175 ILE 178 -0.43311 163 THR 176 ILE 178 -1.01417 164 THR 176 GLU 179 -0.37708 165 ALA 177 GLU 179 -0.96285 166 ALA 177 SER 180 -0.49600 167 ILE 178 SER 180 -1.31329 168 ILE 178 ALA 181 -0.59702 169 GLU 179 ALA 181 -1.10409 170 GLU 179 LEU 182 -0.45084 171 SER 180 LEU 182 -1.10865 172 SER 180 THR 183 -0.44025 173 ALA 181 THR 183 -1.07952 174 ALA 181 ALA 184 -0.47560 175 LEU 182 ALA 184 -1.13216 176 LEU 182 LEU 185 -0.47580 177 THR 183 LEU 185 -1.10444 178 THR 183 GLU 186 -0.43919 179 ALA 184 GLU 186 -1.13676 180 ALA 184 THR 187 -0.60502 181 LEU 185 THR 187 -1.41425 182 LEU 185 ALA 188 -0.59757 183 GLU 186 ALA 188 -1.12677 184 GLU 186 LEU 189 -0.37796 185 THR 187 LEU 189 -1.07487 186 ALA 188 LYS 190 -0.69285 187 ASP 193 ALA 195 -1.00489 188 ASP 193 ALA 196 -0.39833 189 LYS 194 ALA 196 -1.15962 190 LYS 194 ILE 197 -0.60206 191 ALA 195 ILE 197 -1.37137 192 ALA 195 GLU 198 -0.81321 193 ALA 196 GLU 198 -1.38140 194 ALA 196 ALA 199 -0.49950 195 ILE 197 ALA 199 -0.91655 196 ILE 197 LYS 200 -0.49170 197 GLU 198 LYS 200 -1.21307 198 GLU 198 MET 201 -0.40489 199 ALA 199 MET 201 -0.88406 200 ALA 199 GLN 202 -0.39025 201 LYS 200 GLN 202 -1.48703 202 LYS 200 GLU 203 -0.51369 203 MET 201 GLU 203 -1.18018 204 MET 201 LEU 204 -0.56361 205 GLN 202 LEU 204 -1.65578 206 GLN 202 ALA 205 -0.82829 207 GLU 203 ALA 205 -1.46265 208 GLU 203 GLN 206 -0.39901 209 LEU 204 GLN 206 -0.88323 210 LEU 204 VAL 207 -0.34575 211 ALA 205 VAL 207 -0.64137 212 SER 208 LYS 210 -0.97042 213 SER 208 LEU 211 -0.41084 214 GLN 209 LEU 211 -0.90790 215 GLN 209 MET 212 -0.38002 216 LYS 210 MET 212 -1.22488 217 LYS 210 GLU 213 -0.52588 218 LEU 211 GLU 213 -1.38238 219 LEU 211 ILE 214 -0.76432 220 MET 212 ILE 214 -1.35473 221 MET 212 ALA 215 -0.61421 222 GLU 213 ALA 215 -0.99080 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.49240 2 VAL 7 THR 29 -0.60165 3 PRO 9 LYS 27 -0.36960 4 LEU 10 ALA 26 -0.41692 5 LEU 10 GLY 56 -0.30414 6 SER 11 ILE 25 -0.72695 7 SER 11 GLN 55 -0.85271 8 LEU 12 THR 23 -0.48909 9 LEU 12 LEU 54 -0.66107 10 GLY 13 THR 22 -0.44324 11 GLY 13 VAL 53 -0.56412 12 ILE 14 MET 21 -0.43727 13 GLU 15 VAL 20 -0.84077 14 THR 16 GLY 18 -1.25630 15 GLY 19 ARG 60 -0.64077 16 VAL 20 LYS 59 -0.45045 17 ALA 26 ASN 28 -0.52084 18 PRO 32 ILE 91 -0.36107 19 THR 33 ASP 90 -0.47894 20 LYS 34 PHE 89 -0.45432 21 HIS 35 THR 88 -0.44140 22 SER 36 VAL 87 -0.39313 23 PHE 39 ARG 219 -0.75640 24 THR 41 ARG 80 -0.30504 25 THR 41 LEU 220 -0.33741 26 GLU 43 ASN 45 -0.74320 27 GLU 43 PRO 79 -0.65040 28 ASP 44 ALA 78 -0.30970 29 SER 47 GLY 74 -0.36050 30 ALA 48 LEU 72 -0.47164 31 VAL 49 THR 223 -0.81529 32 SER 50 PHE 70 -0.79620 33 ILE 51 GLN 69 -1.02750 34 HIS 52 GLY 68 -0.63703 35 VAL 53 SER 66 -0.85209 36 LEU 54 LYS 65 -0.53678 37 GLN 55 ASN 64 -0.31581 38 ARG 60 ALA 62 -0.94252 39 ALA 61 ASP 63 -0.90551 40 ILE 85 ALA 101 -0.43966 41 PHE 89 HIS 98 -0.41135 42 ASP 90 LEU 97 -0.60138 43 ILE 91 ILE 96 -0.44947 44 ASP 92 ASP 94 -0.84423 45 GLY 95 LYS 115 -0.30278 46 ILE 96 ILE 114 -0.34572 47 LEU 97 THR 113 -0.60477 48 HIS 98 ILE 112 -0.61350 49 VAL 99 LYS 111 -0.48527 50 SER 100 GLN 110 -0.57387 51 ALA 101 LYS 108 -0.31215 52 LYS 102 GLY 107 -0.45015 53 ASP 103 ASN 105 -0.73458 54 LYS 115 SER 117 -0.90660 55 LEU 120 GLU 124 -0.44851 56 ASN 121 ASP 123 -1.10935 57 ASN 121 GLU 124 -0.71132 58 GLU 122 GLU 124 -1.76602 59 GLU 122 ILE 125 -0.60554 60 ASP 123 ILE 125 -1.05629 61 ASP 123 GLN 126 -0.49212 62 GLU 124 GLN 126 -1.46303 63 GLU 124 LYS 127 -0.69165 64 ILE 125 LYS 127 -1.60389 65 ILE 125 MET 128 -0.41782 66 GLN 126 MET 128 -1.23133 67 GLN 126 VAL 129 -0.64242 68 LYS 127 VAL 129 -1.38792 69 LYS 127 ARG 130 -0.45147 70 MET 128 ARG 130 -0.70572 71 MET 128 ASP 131 -0.39599 72 VAL 129 ASP 131 -1.06325 73 ARG 130 ALA 132 -0.52345 74 ASP 131 GLU 133 -1.27863 75 ASP 131 ALA 134 -0.43670 76 ALA 132 ALA 134 -0.90174 77 ALA 132 ASN 135 -0.65198 78 GLU 133 ASN 135 -1.68518 79 ASN 135 GLU 137 -1.19429 80 ASN 135 ALA 138 -0.49776 81 ALA 136 ALA 138 -1.06703 82 ALA 136 ASP 139 -0.52496 83 GLU 137 ASP 139 -1.83382 84 GLU 137 ARG 140 -0.60184 85 ALA 138 ARG 140 -1.18184 86 ALA 138 LYS 141 -0.59457 87 ASP 139 LYS 141 -1.19842 88 ASP 139 PHE 142 -0.40869 89 ARG 140 PHE 142 -0.76372 90 ARG 140 GLU 143 -0.49273 91 LYS 141 GLU 143 -1.45460 92 LYS 141 GLU 144 -0.41057 93 PHE 142 GLU 144 -0.85012 94 PHE 142 LEU 145 -0.37218 95 GLU 143 LEU 145 -1.50500 96 GLU 143 VAL 146 -0.41565 97 GLU 144 VAL 146 -0.74062 98 GLU 144 GLN 147 -0.35776 99 LEU 145 GLN 147 -1.07605 100 LEU 145 THR 148 -0.36150 101 VAL 146 THR 148 -0.68334 102 VAL 146 ARG 149 -0.43164 103 GLN 147 ARG 149 -1.14906 104 GLN 147 ASN 150 -0.43675 105 THR 148 ASN 150 -0.90570 106 THR 148 GLN 151 -0.33461 107 ARG 149 GLN 151 -1.56310 108 ARG 149 GLY 152 -0.48734 109 ASN 150 GLY 152 -0.98259 110 ASN 150 ASP 153 -0.34266 111 GLN 151 ASP 153 -1.08392 112 GLN 151 HIS 154 -0.57268 113 GLY 152 HIS 154 -1.82415 114 GLY 152 LEU 155 -0.84007 115 ASP 153 LEU 155 -1.39130 116 ASP 153 LEU 156 -0.64678 117 HIS 154 LEU 156 -1.14800 118 HIS 154 HIS 157 -0.56989 119 LEU 155 HIS 157 -0.99560 120 LEU 155 SER 158 -0.45710 121 LEU 156 SER 158 -0.85979 122 LEU 156 THR 159 -0.47585 123 HIS 157 THR 159 -0.91722 124 SER 158 ARG 160 -0.53510 125 SER 158 LYS 161 -0.37985 126 THR 159 LYS 161 -1.31487 127 THR 159 GLN 162 -0.35865 128 ARG 160 GLN 162 -0.56721 129 LYS 161 VAL 163 -1.45114 130 LYS 161 GLU 164 -0.45562 131 GLN 162 GLU 164 -0.87681 132 GLN 162 GLU 165 -0.35998 133 VAL 163 GLU 165 -1.20255 134 VAL 163 ALA 166 -0.42610 135 GLU 164 ALA 166 -1.23220 136 ALA 166 ASP 168 -0.99685 137 ALA 166 LYS 169 -0.48440 138 GLY 167 LYS 169 -0.68642 139 PRO 171 ASP 173 -1.19080 140 PRO 171 ASP 174 -0.61464 141 ALA 172 ASP 174 -1.28909 142 ALA 172 LYS 175 -0.45998 143 ASP 173 LYS 175 -0.88376 144 ASP 174 THR 176 -0.82290 145 ASP 174 ALA 177 -0.33473 146 LYS 175 ALA 177 -0.90242 147 LYS 175 ILE 178 -0.43311 148 THR 176 ILE 178 -1.01417 149 THR 176 GLU 179 -0.37708 150 ALA 177 GLU 179 -0.96285 151 ALA 177 SER 180 -0.49600 152 ILE 178 SER 180 -1.31329 153 ILE 178 ALA 181 -0.59702 154 GLU 179 ALA 181 -1.10409 155 GLU 179 LEU 182 -0.45084 156 SER 180 LEU 182 -1.10865 157 SER 180 THR 183 -0.44025 158 ALA 181 THR 183 -1.07952 159 ALA 181 ALA 184 -0.47560 160 LEU 182 ALA 184 -1.13216 161 LEU 182 LEU 185 -0.47580 162 THR 183 LEU 185 -1.10444 163 THR 183 GLU 186 -0.43919 164 ALA 184 GLU 186 -1.13676 165 ALA 184 THR 187 -0.60502 166 LEU 185 THR 187 -1.41425 167 LEU 185 ALA 188 -0.59757 168 GLU 186 ALA 188 -1.12677 169 GLU 186 LEU 189 -0.37796 170 THR 187 LEU 189 -1.07487 171 ALA 188 LYS 190 -0.69285 172 ASP 193 ALA 195 -1.00489 173 ASP 193 ALA 196 -0.39833 174 LYS 194 ALA 196 -1.15962 175 LYS 194 ILE 197 -0.60206 176 ALA 195 ILE 197 -1.37137 177 ALA 195 GLU 198 -0.81321 178 ALA 196 GLU 198 -1.38140 179 ALA 196 ALA 199 -0.49950 180 ILE 197 ALA 199 -0.91655 181 ILE 197 LYS 200 -0.49170 182 GLU 198 LYS 200 -1.21307 183 GLU 198 MET 201 -0.40489 184 ALA 199 MET 201 -0.88406 185 ALA 199 GLN 202 -0.39025 186 LYS 200 GLN 202 -1.48703 187 LYS 200 GLU 203 -0.51369 188 MET 201 GLU 203 -1.18018 189 MET 201 LEU 204 -0.56361 190 GLN 202 LEU 204 -1.65578 191 GLN 202 ALA 205 -0.82829 192 GLU 203 ALA 205 -1.46265 193 GLU 203 GLN 206 -0.39901 194 LEU 204 GLN 206 -0.88323 195 LEU 204 VAL 207 -0.34575 196 ALA 205 VAL 207 -0.64137 197 SER 208 LYS 210 -0.97042 198 SER 208 LEU 211 -0.41084 199 GLN 209 LEU 211 -0.90790 200 GLN 209 MET 212 -0.38002 201 LYS 210 MET 212 -1.22488 202 LYS 210 GLU 213 -0.52588 203 LEU 211 GLU 213 -1.38238 204 LEU 211 ILE 214 -0.76432 205 MET 212 ILE 214 -1.35473 206 MET 212 ALA 215 -0.61421 207 GLU 213 ALA 215 -0.99080 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.382637879518441 1 roznica 0.382414199593622 1 roznica 0.382179484085768 1 roznica 0.381934204156998 1 roznica 0.381678833471616 1 roznica 0.381413846724664 1 roznica 0.381139718352723 1 roznica 0.380856921372853 1 roznica 0.380565926397565 1 roznica 0.380267200763081 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ALA 42 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 ILE 51 GLY 68 112 ILE 51 GLN 69 113 ILE 51 PHE 70 114 HIS 52 SER 66 115 HIS 52 LEU 67 116 HIS 52 GLY 68 117 HIS 52 GLN 69 118 VAL 53 LYS 65 119 VAL 53 SER 66 120 VAL 53 LEU 67 121 LEU 54 ASN 64 122 LEU 54 LYS 65 123 LEU 54 SER 66 124 GLN 55 ASN 64 125 GLY 56 ARG 58 126 GLU 57 LYS 59 127 ARG 58 ARG 60 128 LYS 59 ALA 61 129 ARG 60 ALA 62 130 ARG 60 ASP 63 131 ALA 61 ASP 63 132 ALA 62 ASN 64 133 LYS 65 LEU 67 134 SER 66 GLY 68 135 ILE 75 PRO 77 136 PRO 79 GLY 81 137 ARG 80 MET 82 138 GLY 81 PRO 83 139 ILE 85 ALA 101 140 ILE 85 LYS 102 141 GLU 86 SER 100 142 GLU 86 ALA 101 143 VAL 87 VAL 99 144 VAL 87 SER 100 145 THR 88 HIS 98 146 THR 88 VAL 99 147 PHE 89 LEU 97 148 PHE 89 HIS 98 149 ASP 90 ILE 96 150 ASP 90 LEU 97 151 ILE 91 ALA 93 152 ILE 91 ASP 94 153 ILE 91 GLY 95 154 ILE 91 ILE 96 155 ILE 91 LEU 97 156 ASP 92 ASP 94 157 ASP 92 GLY 95 158 ALA 93 GLY 95 159 ASP 94 ILE 96 160 GLY 95 LYS 115 161 ILE 96 THR 113 162 ILE 96 ILE 114 163 ILE 96 LYS 115 164 LEU 97 ILE 112 165 LEU 97 THR 113 166 HIS 98 LYS 111 167 HIS 98 ILE 112 168 HIS 98 THR 113 169 VAL 99 GLN 110 170 VAL 99 LYS 111 171 SER 100 GLU 109 172 SER 100 GLN 110 173 ALA 101 LYS 108 174 ALA 101 GLU 109 175 LYS 102 LYS 104 176 LYS 102 SER 106 177 LYS 102 GLY 107 178 LYS 102 LYS 108 179 ASP 103 ASN 105 180 ASP 103 SER 106 181 LYS 104 SER 106 182 ASN 105 GLY 107 183 ILE 114 ALA 116 184 LYS 115 SER 117 185 ALA 116 SER 118 186 LEU 120 GLU 122 187 LEU 120 ASP 123 188 LEU 120 GLU 124 189 ASN 121 ASP 123 190 ASN 121 GLU 124 191 ASN 121 ILE 125 192 GLU 122 GLU 124 193 GLU 122 ILE 125 194 GLU 122 GLN 126 195 ASP 123 ILE 125 196 ASP 123 GLN 126 197 ASP 123 LYS 127 198 GLU 124 GLN 126 199 GLU 124 LYS 127 200 ILE 125 LYS 127 201 ILE 125 MET 128 202 GLN 126 MET 128 203 GLN 126 VAL 129 204 GLN 126 ARG 130 205 LYS 127 VAL 129 206 LYS 127 ARG 130 207 LYS 127 ASP 131 208 MET 128 ARG 130 209 MET 128 ASP 131 210 VAL 129 ASP 131 211 VAL 129 ALA 132 212 ARG 130 ALA 132 213 ARG 130 GLU 133 214 ASP 131 GLU 133 215 ASP 131 ALA 134 216 ASP 131 ASN 135 217 ALA 132 ALA 134 218 ALA 132 ASN 135 219 GLU 133 ASN 135 220 ALA 134 ALA 136 221 ASN 135 GLU 137 222 ASN 135 ALA 138 223 ALA 136 ALA 138 224 ALA 136 ASP 139 225 GLU 137 ASP 139 226 GLU 137 ARG 140 227 GLU 137 LYS 141 228 ALA 138 ARG 140 229 ALA 138 LYS 141 230 ALA 138 PHE 142 231 ASP 139 LYS 141 232 ASP 139 PHE 142 233 ASP 139 GLU 143 234 ARG 140 PHE 142 235 ARG 140 GLU 143 236 LYS 141 GLU 143 237 LYS 141 GLU 144 238 PHE 142 GLU 144 239 PHE 142 LEU 145 240 GLU 143 LEU 145 241 GLU 143 VAL 146 242 GLU 144 VAL 146 243 GLU 144 GLN 147 244 LEU 145 GLN 147 245 LEU 145 THR 148 246 LEU 145 ARG 149 247 VAL 146 THR 148 248 VAL 146 ARG 149 249 VAL 146 ASN 150 250 GLN 147 ARG 149 251 GLN 147 ASN 150 252 THR 148 ASN 150 253 THR 148 GLN 151 254 ARG 149 GLN 151 255 ARG 149 GLY 152 256 ASN 150 GLY 152 257 ASN 150 ASP 153 258 GLN 151 ASP 153 259 GLN 151 HIS 154 260 GLN 151 LEU 155 261 GLY 152 HIS 154 262 GLY 152 LEU 155 263 GLY 152 LEU 156 264 ASP 153 LEU 155 265 ASP 153 LEU 156 266 ASP 153 HIS 157 267 HIS 154 LEU 156 268 HIS 154 HIS 157 269 HIS 154 SER 158 270 LEU 155 HIS 157 271 LEU 155 SER 158 272 LEU 155 THR 159 273 LEU 156 SER 158 274 LEU 156 THR 159 275 HIS 157 THR 159 276 HIS 157 ARG 160 277 SER 158 ARG 160 278 SER 158 LYS 161 279 SER 158 GLN 162 280 THR 159 LYS 161 281 THR 159 GLN 162 282 ARG 160 GLN 162 283 ARG 160 VAL 163 284 LYS 161 VAL 163 285 LYS 161 GLU 164 286 GLN 162 GLU 164 287 GLN 162 GLU 165 288 VAL 163 GLU 165 289 VAL 163 ALA 166 290 GLU 164 ALA 166 291 GLU 165 GLY 167 292 ALA 166 ASP 168 293 ALA 166 LYS 169 294 GLY 167 LYS 169 295 ASP 168 LEU 170 296 LEU 170 ALA 172 297 LEU 170 ASP 174 298 PRO 171 ASP 173 299 PRO 171 ASP 174 300 PRO 171 LYS 175 301 ALA 172 ASP 174 302 ALA 172 LYS 175 303 ASP 173 LYS 175 304 ASP 173 THR 176 305 ASP 174 THR 176 306 ASP 174 ALA 177 307 LYS 175 ALA 177 308 LYS 175 ILE 178 309 THR 176 ILE 178 310 THR 176 GLU 179 311 ALA 177 GLU 179 312 ALA 177 SER 180 313 ALA 177 ALA 181 314 ILE 178 SER 180 315 ILE 178 ALA 181 316 ILE 178 LEU 182 317 GLU 179 ALA 181 318 GLU 179 LEU 182 319 SER 180 LEU 182 320 SER 180 THR 183 321 ALA 181 THR 183 322 ALA 181 ALA 184 323 LEU 182 ALA 184 324 LEU 182 LEU 185 325 THR 183 LEU 185 326 THR 183 GLU 186 327 THR 183 THR 187 328 ALA 184 GLU 186 329 ALA 184 THR 187 330 ALA 184 ALA 188 331 LEU 185 THR 187 332 LEU 185 ALA 188 333 GLU 186 ALA 188 334 GLU 186 LEU 189 335 THR 187 LEU 189 336 THR 187 LYS 190 337 ALA 188 LYS 190 338 LEU 189 GLY 191 339 GLY 191 ASP 193 340 GLU 192 LYS 194 341 ASP 193 ALA 195 342 ASP 193 ALA 196 343 LYS 194 ALA 196 344 LYS 194 ILE 197 345 LYS 194 GLU 198 346 ALA 195 ILE 197 347 ALA 195 GLU 198 348 ALA 195 ALA 199 349 ALA 196 GLU 198 350 ALA 196 ALA 199 351 ALA 196 LYS 200 352 ILE 197 ALA 199 353 ILE 197 LYS 200 354 ILE 197 MET 201 355 GLU 198 LYS 200 356 GLU 198 MET 201 357 ALA 199 MET 201 358 ALA 199 GLN 202 359 LYS 200 GLN 202 360 LYS 200 GLU 203 361 MET 201 GLU 203 362 MET 201 LEU 204 363 MET 201 ALA 205 364 GLN 202 LEU 204 365 GLN 202 ALA 205 366 GLN 202 GLN 206 367 GLU 203 ALA 205 368 GLU 203 GLN 206 369 LEU 204 GLN 206 370 LEU 204 VAL 207 371 ALA 205 VAL 207 372 ALA 205 SER 208 373 GLN 206 SER 208 374 VAL 207 GLN 209 375 SER 208 LYS 210 376 SER 208 LEU 211 377 GLN 209 LEU 211 378 GLN 209 MET 212 379 LYS 210 MET 212 380 LYS 210 GLU 213 381 LYS 210 ILE 214 382 LEU 211 GLU 213 383 LEU 211 ILE 214 384 LEU 211 ALA 215 385 MET 212 ILE 214 386 MET 212 ALA 215 387 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.410882802110 VDW energy between peptide-group centers: -390.094140847358 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.48637 2 VAL 7 ASN 28 -0.57912 3 VAL 7 THR 29 -0.59931 4 PRO 9 LYS 27 -0.36968 5 LEU 10 ALA 26 -0.41597 6 LEU 10 GLN 55 -0.50074 7 LEU 10 GLY 56 -0.30570 8 SER 11 ILE 25 -0.73266 9 SER 11 GLN 55 -0.84569 10 LEU 12 THR 23 -0.48872 11 LEU 12 LEU 24 -0.40567 12 LEU 12 LEU 54 -0.65903 13 GLY 13 MET 21 -0.34605 14 GLY 13 THR 22 -0.43771 15 GLY 13 VAL 53 -0.56372 16 ILE 14 MET 21 -0.43411 17 GLU 15 GLY 19 -0.46517 18 GLU 15 VAL 20 -0.85296 19 THR 16 GLY 18 -1.26837 20 GLY 19 ARG 60 -0.64421 21 VAL 20 LYS 59 -0.44752 22 VAL 20 ARG 60 -0.56555 23 ALA 26 ASN 28 -0.52146 24 PRO 32 ILE 91 -0.36047 25 THR 33 ASP 90 -0.47646 26 LYS 34 THR 88 -0.32110 27 LYS 34 PHE 89 -0.45755 28 HIS 35 THR 88 -0.44336 29 SER 36 VAL 87 -0.39223 30 PHE 39 ARG 219 -0.74789 31 SER 40 LEU 220 -0.33230 32 THR 41 ARG 80 -0.30673 33 THR 41 LEU 220 -0.33350 34 GLU 43 ASN 45 -0.74437 35 GLU 43 PRO 79 -0.61951 36 ASP 44 ALA 78 -0.30654 37 SER 47 ASP 73 -0.33023 38 SER 47 GLY 74 -0.35968 39 ALA 48 LEU 72 -0.47366 40 VAL 49 THR 223 -0.80926 41 SER 50 PHE 70 -0.79974 42 ILE 51 GLN 69 -1.03364 43 HIS 52 GLY 68 -0.63220 44 VAL 53 SER 66 -0.85039 45 LEU 54 ASN 64 -0.32803 46 LEU 54 LYS 65 -0.53844 47 GLN 55 ASN 64 -0.31370 48 ARG 60 ALA 62 -0.93282 49 ALA 61 ASP 63 -0.91202 50 ILE 85 ALA 101 -0.43628 51 GLU 86 ALA 101 -0.32946 52 PHE 89 HIS 98 -0.41048 53 ASP 90 LEU 97 -0.60055 54 ILE 91 GLY 95 -0.44537 55 ILE 91 ILE 96 -0.44940 56 ASP 92 ASP 94 -0.83089 57 GLY 95 LYS 115 -0.30460 58 ILE 96 ILE 114 -0.34635 59 LEU 97 THR 113 -0.60362 60 HIS 98 ILE 112 -0.61576 61 VAL 99 LYS 111 -0.48524 62 SER 100 GLU 109 -0.37578 63 SER 100 GLN 110 -0.57057 64 ALA 101 LYS 108 -0.31003 65 ALA 101 GLU 109 -0.30024 66 LYS 102 GLY 107 -0.44854 67 ASP 103 ASN 105 -0.72965 68 LYS 115 SER 117 -0.91134 69 LEU 120 GLU 124 -0.44755 70 ASN 121 ASP 123 -1.10341 71 ASN 121 GLU 124 -0.68784 72 GLU 122 GLU 124 -1.69321 73 GLU 122 ILE 125 -0.59868 74 ASP 123 ILE 125 -1.07870 75 ASP 123 GLN 126 -0.50400 76 GLU 124 GLN 126 -1.48974 77 GLU 124 LYS 127 -0.68912 78 ILE 125 LYS 127 -1.56017 79 ILE 125 MET 128 -0.41674 80 GLN 126 MET 128 -1.21043 81 GLN 126 VAL 129 -0.64076 82 LYS 127 VAL 129 -1.42662 83 LYS 127 ARG 130 -0.45808 84 MET 128 ARG 130 -0.71300 85 MET 128 ASP 131 -0.39768 86 VAL 129 ASP 131 -1.06060 87 ARG 130 ALA 132 -0.53355 88 ASP 131 GLU 133 -1.32902 89 ASP 131 ALA 134 -0.44373 90 ALA 132 ALA 134 -0.91023 91 ALA 132 ASN 135 -0.62891 92 GLU 133 ASN 135 -1.57977 93 ASN 135 GLU 137 -1.24877 94 ASN 135 ALA 138 -0.51149 95 ALA 136 ALA 138 -1.06847 96 ALA 136 ASP 139 -0.52186 97 GLU 137 ASP 139 -1.77139 98 GLU 137 ARG 140 -0.58400 99 ALA 138 ARG 140 -1.18056 100 ALA 138 LYS 141 -0.58765 101 ASP 139 LYS 141 -1.19888 102 ASP 139 PHE 142 -0.41946 103 ARG 140 PHE 142 -0.78122 104 ARG 140 GLU 143 -0.50449 105 LYS 141 GLU 143 -1.49167 106 LYS 141 GLU 144 -0.41140 107 PHE 142 GLU 144 -0.83597 108 PHE 142 LEU 145 -0.36964 109 GLU 143 LEU 145 -1.47510 110 GLU 143 VAL 146 -0.40843 111 GLU 144 VAL 146 -0.73941 112 GLU 144 GLN 147 -0.35664 113 LEU 145 GLN 147 -1.07265 114 LEU 145 THR 148 -0.36526 115 VAL 146 THR 148 -0.68397 116 VAL 146 ARG 149 -0.43057 117 GLN 147 ARG 149 -1.14993 118 GLN 147 ASN 150 -0.43595 119 THR 148 ASN 150 -0.90789 120 THR 148 GLN 151 -0.33342 121 ARG 149 GLN 151 -1.52905 122 ARG 149 GLY 152 -0.48237 123 ASN 150 GLY 152 -0.98919 124 ASN 150 ASP 153 -0.34800 125 GLN 151 ASP 153 -1.09362 126 GLN 151 HIS 154 -0.57957 127 GLY 152 HIS 154 -1.81622 128 GLY 152 LEU 155 -0.84470 129 ASP 153 LEU 155 -1.39153 130 ASP 153 LEU 156 -0.64369 131 HIS 154 LEU 156 -1.13619 132 HIS 154 HIS 157 -0.56764 133 LEU 155 HIS 157 -0.99494 134 LEU 155 SER 158 -0.45842 135 LEU 156 SER 158 -0.86132 136 LEU 156 THR 159 -0.47412 137 HIS 157 THR 159 -0.92124 138 SER 158 ARG 160 -0.54302 139 SER 158 LYS 161 -0.38900 140 THR 159 LYS 161 -1.34444 141 THR 159 GLN 162 -0.36152 142 ARG 160 GLN 162 -0.56738 143 LYS 161 VAL 163 -1.39821 144 LYS 161 GLU 164 -0.45075 145 GLN 162 GLU 164 -0.89616 146 GLN 162 GLU 165 -0.36402 147 VAL 163 GLU 165 -1.21142 148 VAL 163 ALA 166 -0.42318 149 GLU 164 ALA 166 -1.20837 150 ALA 166 ASP 168 -0.99534 151 ALA 166 LYS 169 -0.48155 152 GLY 167 LYS 169 -0.68461 153 PRO 171 ASP 173 -1.19959 154 PRO 171 ASP 174 -0.61770 155 ALA 172 ASP 174 -1.28854 156 ALA 172 LYS 175 -0.46065 157 ASP 173 LYS 175 -0.88415 158 ASP 174 THR 176 -0.82814 159 ASP 174 ALA 177 -0.33716 160 LYS 175 ALA 177 -0.90644 161 LYS 175 ILE 178 -0.43267 162 THR 176 ILE 178 -1.00867 163 THR 176 GLU 179 -0.37609 164 ALA 177 GLU 179 -0.95729 165 ALA 177 SER 180 -0.49150 166 ILE 178 SER 180 -1.31166 167 ILE 178 ALA 181 -0.59966 168 GLU 179 ALA 181 -1.11726 169 GLU 179 LEU 182 -0.45428 170 SER 180 LEU 182 -1.11138 171 SER 180 THR 183 -0.43929 172 ALA 181 THR 183 -1.07964 173 ALA 181 ALA 184 -0.47597 174 LEU 182 ALA 184 -1.13121 175 LEU 182 LEU 185 -0.47411 176 THR 183 LEU 185 -1.10333 177 THR 183 GLU 186 -0.43751 178 ALA 184 GLU 186 -1.12816 179 ALA 184 THR 187 -0.60740 180 LEU 185 THR 187 -1.42159 181 LEU 185 ALA 188 -0.60194 182 GLU 186 ALA 188 -1.13670 183 GLU 186 LEU 189 -0.37955 184 THR 187 LEU 189 -1.06738 185 ALA 188 LYS 190 -0.69200 186 ASP 193 ALA 195 -1.00625 187 ASP 193 ALA 196 -0.39972 188 LYS 194 ALA 196 -1.17200 189 LYS 194 ILE 197 -0.60531 190 ALA 195 ILE 197 -1.36737 191 ALA 195 GLU 198 -0.80496 192 ALA 196 GLU 198 -1.37337 193 ALA 196 ALA 199 -0.50217 194 ILE 197 ALA 199 -0.92514 195 ILE 197 LYS 200 -0.50073 196 GLU 198 LYS 200 -1.23833 197 GLU 198 MET 201 -0.40696 198 ALA 199 MET 201 -0.87860 199 ALA 199 GLN 202 -0.38805 200 LYS 200 GLN 202 -1.45293 201 LYS 200 GLU 203 -0.50678 202 MET 201 GLU 203 -1.18466 203 MET 201 LEU 204 -0.56510 204 GLN 202 LEU 204 -1.66399 205 GLN 202 ALA 205 -0.83510 206 GLU 203 ALA 205 -1.47124 207 GLU 203 GLN 206 -0.39962 208 LEU 204 GLN 206 -0.88798 209 LEU 204 VAL 207 -0.34817 210 ALA 205 VAL 207 -0.64573 211 SER 208 LYS 210 -0.95803 212 SER 208 LEU 211 -0.41200 213 GLN 209 LEU 211 -0.92569 214 GLN 209 MET 212 -0.38484 215 LYS 210 MET 212 -1.22555 216 LYS 210 GLU 213 -0.52785 217 LEU 211 GLU 213 -1.38060 218 LEU 211 ILE 214 -0.76306 219 MET 212 ILE 214 -1.35214 220 MET 212 ALA 215 -0.61061 221 GLU 213 ALA 215 -0.99012 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.48637 2 VAL 7 THR 29 -0.59931 3 PRO 9 LYS 27 -0.36968 4 LEU 10 ALA 26 -0.41597 5 LEU 10 GLY 56 -0.30570 6 SER 11 ILE 25 -0.73266 7 SER 11 GLN 55 -0.84569 8 LEU 12 THR 23 -0.48872 9 LEU 12 LEU 54 -0.65903 10 GLY 13 THR 22 -0.43771 11 GLY 13 VAL 53 -0.56372 12 ILE 14 MET 21 -0.43411 13 GLU 15 VAL 20 -0.85296 14 THR 16 GLY 18 -1.26837 15 GLY 19 ARG 60 -0.64421 16 VAL 20 LYS 59 -0.44752 17 ALA 26 ASN 28 -0.52146 18 PRO 32 ILE 91 -0.36047 19 THR 33 ASP 90 -0.47646 20 LYS 34 PHE 89 -0.45755 21 HIS 35 THR 88 -0.44336 22 SER 36 VAL 87 -0.39223 23 PHE 39 ARG 219 -0.74789 24 THR 41 ARG 80 -0.30673 25 THR 41 LEU 220 -0.33350 26 GLU 43 ASN 45 -0.74437 27 GLU 43 PRO 79 -0.61951 28 ASP 44 ALA 78 -0.30654 29 SER 47 GLY 74 -0.35968 30 ALA 48 LEU 72 -0.47366 31 VAL 49 THR 223 -0.80926 32 SER 50 PHE 70 -0.79974 33 ILE 51 GLN 69 -1.03364 34 HIS 52 GLY 68 -0.63220 35 VAL 53 SER 66 -0.85039 36 LEU 54 LYS 65 -0.53844 37 GLN 55 ASN 64 -0.31370 38 ARG 60 ALA 62 -0.93282 39 ALA 61 ASP 63 -0.91202 40 ILE 85 ALA 101 -0.43628 41 PHE 89 HIS 98 -0.41048 42 ASP 90 LEU 97 -0.60055 43 ILE 91 ILE 96 -0.44940 44 ASP 92 ASP 94 -0.83089 45 GLY 95 LYS 115 -0.30460 46 ILE 96 ILE 114 -0.34635 47 LEU 97 THR 113 -0.60362 48 HIS 98 ILE 112 -0.61576 49 VAL 99 LYS 111 -0.48524 50 SER 100 GLN 110 -0.57057 51 ALA 101 LYS 108 -0.31003 52 LYS 102 GLY 107 -0.44854 53 ASP 103 ASN 105 -0.72965 54 LYS 115 SER 117 -0.91134 55 LEU 120 GLU 124 -0.44755 56 ASN 121 ASP 123 -1.10341 57 ASN 121 GLU 124 -0.68784 58 GLU 122 GLU 124 -1.69321 59 GLU 122 ILE 125 -0.59868 60 ASP 123 ILE 125 -1.07870 61 ASP 123 GLN 126 -0.50400 62 GLU 124 GLN 126 -1.48974 63 GLU 124 LYS 127 -0.68912 64 ILE 125 LYS 127 -1.56017 65 ILE 125 MET 128 -0.41674 66 GLN 126 MET 128 -1.21043 67 GLN 126 VAL 129 -0.64076 68 LYS 127 VAL 129 -1.42662 69 LYS 127 ARG 130 -0.45808 70 MET 128 ARG 130 -0.71300 71 MET 128 ASP 131 -0.39768 72 VAL 129 ASP 131 -1.06060 73 ARG 130 ALA 132 -0.53355 74 ASP 131 GLU 133 -1.32902 75 ASP 131 ALA 134 -0.44373 76 ALA 132 ALA 134 -0.91023 77 ALA 132 ASN 135 -0.62891 78 GLU 133 ASN 135 -1.57977 79 ASN 135 GLU 137 -1.24877 80 ASN 135 ALA 138 -0.51149 81 ALA 136 ALA 138 -1.06847 82 ALA 136 ASP 139 -0.52186 83 GLU 137 ASP 139 -1.77139 84 GLU 137 ARG 140 -0.58400 85 ALA 138 ARG 140 -1.18056 86 ALA 138 LYS 141 -0.58765 87 ASP 139 LYS 141 -1.19888 88 ASP 139 PHE 142 -0.41946 89 ARG 140 PHE 142 -0.78122 90 ARG 140 GLU 143 -0.50449 91 LYS 141 GLU 143 -1.49167 92 LYS 141 GLU 144 -0.41140 93 PHE 142 GLU 144 -0.83597 94 PHE 142 LEU 145 -0.36964 95 GLU 143 LEU 145 -1.47510 96 GLU 143 VAL 146 -0.40843 97 GLU 144 VAL 146 -0.73941 98 GLU 144 GLN 147 -0.35664 99 LEU 145 GLN 147 -1.07265 100 LEU 145 THR 148 -0.36526 101 VAL 146 THR 148 -0.68397 102 VAL 146 ARG 149 -0.43057 103 GLN 147 ARG 149 -1.14993 104 GLN 147 ASN 150 -0.43595 105 THR 148 ASN 150 -0.90789 106 THR 148 GLN 151 -0.33342 107 ARG 149 GLN 151 -1.52905 108 ARG 149 GLY 152 -0.48237 109 ASN 150 GLY 152 -0.98919 110 ASN 150 ASP 153 -0.34800 111 GLN 151 ASP 153 -1.09362 112 GLN 151 HIS 154 -0.57957 113 GLY 152 HIS 154 -1.81622 114 GLY 152 LEU 155 -0.84470 115 ASP 153 LEU 155 -1.39153 116 ASP 153 LEU 156 -0.64369 117 HIS 154 LEU 156 -1.13619 118 HIS 154 HIS 157 -0.56764 119 LEU 155 HIS 157 -0.99494 120 LEU 155 SER 158 -0.45842 121 LEU 156 SER 158 -0.86132 122 LEU 156 THR 159 -0.47412 123 HIS 157 THR 159 -0.92124 124 SER 158 ARG 160 -0.54302 125 SER 158 LYS 161 -0.38900 126 THR 159 LYS 161 -1.34444 127 THR 159 GLN 162 -0.36152 128 ARG 160 GLN 162 -0.56738 129 LYS 161 VAL 163 -1.39821 130 LYS 161 GLU 164 -0.45075 131 GLN 162 GLU 164 -0.89616 132 GLN 162 GLU 165 -0.36402 133 VAL 163 GLU 165 -1.21142 134 VAL 163 ALA 166 -0.42318 135 GLU 164 ALA 166 -1.20837 136 ALA 166 ASP 168 -0.99534 137 ALA 166 LYS 169 -0.48155 138 GLY 167 LYS 169 -0.68461 139 PRO 171 ASP 173 -1.19959 140 PRO 171 ASP 174 -0.61770 141 ALA 172 ASP 174 -1.28854 142 ALA 172 LYS 175 -0.46065 143 ASP 173 LYS 175 -0.88415 144 ASP 174 THR 176 -0.82814 145 ASP 174 ALA 177 -0.33716 146 LYS 175 ALA 177 -0.90644 147 LYS 175 ILE 178 -0.43267 148 THR 176 ILE 178 -1.00867 149 THR 176 GLU 179 -0.37609 150 ALA 177 GLU 179 -0.95729 151 ALA 177 SER 180 -0.49150 152 ILE 178 SER 180 -1.31166 153 ILE 178 ALA 181 -0.59966 154 GLU 179 ALA 181 -1.11726 155 GLU 179 LEU 182 -0.45428 156 SER 180 LEU 182 -1.11138 157 SER 180 THR 183 -0.43929 158 ALA 181 THR 183 -1.07964 159 ALA 181 ALA 184 -0.47597 160 LEU 182 ALA 184 -1.13121 161 LEU 182 LEU 185 -0.47411 162 THR 183 LEU 185 -1.10333 163 THR 183 GLU 186 -0.43751 164 ALA 184 GLU 186 -1.12816 165 ALA 184 THR 187 -0.60740 166 LEU 185 THR 187 -1.42159 167 LEU 185 ALA 188 -0.60194 168 GLU 186 ALA 188 -1.13670 169 GLU 186 LEU 189 -0.37955 170 THR 187 LEU 189 -1.06738 171 ALA 188 LYS 190 -0.69200 172 ASP 193 ALA 195 -1.00625 173 ASP 193 ALA 196 -0.39972 174 LYS 194 ALA 196 -1.17200 175 LYS 194 ILE 197 -0.60531 176 ALA 195 ILE 197 -1.36737 177 ALA 195 GLU 198 -0.80496 178 ALA 196 GLU 198 -1.37337 179 ALA 196 ALA 199 -0.50217 180 ILE 197 ALA 199 -0.92514 181 ILE 197 LYS 200 -0.50073 182 GLU 198 LYS 200 -1.23833 183 GLU 198 MET 201 -0.40696 184 ALA 199 MET 201 -0.87860 185 ALA 199 GLN 202 -0.38805 186 LYS 200 GLN 202 -1.45293 187 LYS 200 GLU 203 -0.50678 188 MET 201 GLU 203 -1.18466 189 MET 201 LEU 204 -0.56510 190 GLN 202 LEU 204 -1.66399 191 GLN 202 ALA 205 -0.83510 192 GLU 203 ALA 205 -1.47124 193 GLU 203 GLN 206 -0.39962 194 LEU 204 GLN 206 -0.88798 195 LEU 204 VAL 207 -0.34817 196 ALA 205 VAL 207 -0.64573 197 SER 208 LYS 210 -0.95803 198 SER 208 LEU 211 -0.41200 199 GLN 209 LEU 211 -0.92569 200 GLN 209 MET 212 -0.38484 201 LYS 210 MET 212 -1.22555 202 LYS 210 GLU 213 -0.52785 203 LEU 211 GLU 213 -1.38060 204 LEU 211 ILE 214 -0.76306 205 MET 212 ILE 214 -1.35214 206 MET 212 ALA 215 -0.61061 207 GLU 213 ALA 215 -0.99012 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.379961191361805 1 roznica 0.379648373506786 1 roznica 0.379329200852394 1 roznica 0.379004121450577 1 roznica 0.378673577461049 1 roznica 0.378338005012398 1 roznica 0.377997834120888 1 roznica 0.377653488661319 1 roznica 0.377305386378126 1 roznica 0.376953938941754 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 ARG 80 86 THR 41 LEU 220 87 THR 41 LEU 221 88 ALA 42 ARG 80 89 GLU 43 ASN 45 90 GLU 43 PRO 79 91 ASP 44 GLN 46 92 ASP 44 PRO 77 93 ASP 44 ALA 78 94 ASP 44 PRO 79 95 ASN 45 SER 47 96 ASN 45 PRO 77 97 GLN 46 ALA 48 98 SER 47 ASP 73 99 SER 47 GLY 74 100 ALA 48 ASN 71 101 ALA 48 LEU 72 102 ALA 48 ASP 73 103 ALA 48 THR 223 104 VAL 49 PHE 70 105 VAL 49 ASN 71 106 VAL 49 LEU 222 107 VAL 49 THR 223 108 SER 50 GLN 69 109 SER 50 PHE 70 110 ILE 51 GLY 68 111 ILE 51 GLN 69 112 ILE 51 PHE 70 113 HIS 52 SER 66 114 HIS 52 LEU 67 115 HIS 52 GLY 68 116 HIS 52 GLN 69 117 VAL 53 LYS 65 118 VAL 53 SER 66 119 VAL 53 LEU 67 120 LEU 54 ASN 64 121 LEU 54 LYS 65 122 LEU 54 SER 66 123 GLN 55 ASN 64 124 GLY 56 ARG 58 125 GLU 57 LYS 59 126 ARG 58 ARG 60 127 LYS 59 ALA 61 128 ARG 60 ALA 62 129 ARG 60 ASP 63 130 ALA 61 ASP 63 131 ALA 62 ASN 64 132 LYS 65 LEU 67 133 SER 66 GLY 68 134 ILE 75 PRO 77 135 PRO 79 GLY 81 136 ARG 80 MET 82 137 GLY 81 PRO 83 138 ILE 85 ALA 101 139 ILE 85 LYS 102 140 GLU 86 SER 100 141 GLU 86 ALA 101 142 VAL 87 VAL 99 143 VAL 87 SER 100 144 THR 88 HIS 98 145 THR 88 VAL 99 146 PHE 89 LEU 97 147 PHE 89 HIS 98 148 ASP 90 ILE 96 149 ASP 90 LEU 97 150 ILE 91 ALA 93 151 ILE 91 ASP 94 152 ILE 91 GLY 95 153 ILE 91 ILE 96 154 ILE 91 LEU 97 155 ASP 92 ASP 94 156 ASP 92 GLY 95 157 ALA 93 GLY 95 158 ASP 94 ILE 96 159 GLY 95 LYS 115 160 ILE 96 THR 113 161 ILE 96 ILE 114 162 ILE 96 LYS 115 163 LEU 97 ILE 112 164 LEU 97 THR 113 165 HIS 98 LYS 111 166 HIS 98 ILE 112 167 HIS 98 THR 113 168 VAL 99 GLN 110 169 VAL 99 LYS 111 170 SER 100 GLU 109 171 SER 100 GLN 110 172 ALA 101 LYS 108 173 ALA 101 GLU 109 174 LYS 102 LYS 104 175 LYS 102 SER 106 176 LYS 102 GLY 107 177 LYS 102 LYS 108 178 ASP 103 ASN 105 179 ASP 103 SER 106 180 LYS 104 SER 106 181 ASN 105 GLY 107 182 ILE 114 ALA 116 183 LYS 115 SER 117 184 ALA 116 SER 118 185 LEU 120 GLU 122 186 LEU 120 ASP 123 187 LEU 120 GLU 124 188 ASN 121 ASP 123 189 ASN 121 GLU 124 190 ASN 121 ILE 125 191 GLU 122 GLU 124 192 GLU 122 ILE 125 193 GLU 122 GLN 126 194 ASP 123 ILE 125 195 ASP 123 GLN 126 196 ASP 123 LYS 127 197 GLU 124 GLN 126 198 GLU 124 LYS 127 199 ILE 125 LYS 127 200 ILE 125 MET 128 201 GLN 126 MET 128 202 GLN 126 VAL 129 203 GLN 126 ARG 130 204 LYS 127 VAL 129 205 LYS 127 ARG 130 206 LYS 127 ASP 131 207 MET 128 ARG 130 208 MET 128 ASP 131 209 VAL 129 ASP 131 210 VAL 129 ALA 132 211 ARG 130 ALA 132 212 ARG 130 GLU 133 213 ASP 131 GLU 133 214 ASP 131 ALA 134 215 ASP 131 ASN 135 216 ALA 132 ALA 134 217 ALA 132 ASN 135 218 GLU 133 ASN 135 219 ALA 134 ALA 136 220 ASN 135 GLU 137 221 ASN 135 ALA 138 222 ASN 135 ASP 139 223 ALA 136 ALA 138 224 ALA 136 ASP 139 225 GLU 137 ASP 139 226 GLU 137 ARG 140 227 GLU 137 LYS 141 228 ALA 138 ARG 140 229 ALA 138 LYS 141 230 ALA 138 PHE 142 231 ASP 139 LYS 141 232 ASP 139 PHE 142 233 ASP 139 GLU 143 234 ARG 140 PHE 142 235 ARG 140 GLU 143 236 LYS 141 GLU 143 237 LYS 141 GLU 144 238 PHE 142 GLU 144 239 PHE 142 LEU 145 240 GLU 143 LEU 145 241 GLU 143 VAL 146 242 GLU 144 VAL 146 243 GLU 144 GLN 147 244 LEU 145 GLN 147 245 LEU 145 THR 148 246 LEU 145 ARG 149 247 VAL 146 THR 148 248 VAL 146 ARG 149 249 VAL 146 ASN 150 250 GLN 147 ARG 149 251 GLN 147 ASN 150 252 THR 148 ASN 150 253 THR 148 GLN 151 254 ARG 149 GLN 151 255 ARG 149 GLY 152 256 ASN 150 GLY 152 257 ASN 150 ASP 153 258 GLN 151 ASP 153 259 GLN 151 HIS 154 260 GLN 151 LEU 155 261 GLY 152 HIS 154 262 GLY 152 LEU 155 263 GLY 152 LEU 156 264 ASP 153 LEU 155 265 ASP 153 LEU 156 266 ASP 153 HIS 157 267 HIS 154 LEU 156 268 HIS 154 HIS 157 269 HIS 154 SER 158 270 LEU 155 HIS 157 271 LEU 155 SER 158 272 LEU 155 THR 159 273 LEU 156 SER 158 274 LEU 156 THR 159 275 HIS 157 THR 159 276 HIS 157 ARG 160 277 SER 158 ARG 160 278 SER 158 LYS 161 279 SER 158 GLN 162 280 THR 159 LYS 161 281 THR 159 GLN 162 282 ARG 160 GLN 162 283 ARG 160 VAL 163 284 LYS 161 VAL 163 285 LYS 161 GLU 164 286 GLN 162 GLU 164 287 GLN 162 GLU 165 288 VAL 163 GLU 165 289 VAL 163 ALA 166 290 GLU 164 ALA 166 291 GLU 165 GLY 167 292 ALA 166 ASP 168 293 ALA 166 LYS 169 294 GLY 167 LYS 169 295 ASP 168 LEU 170 296 LEU 170 ALA 172 297 LEU 170 ASP 174 298 PRO 171 ASP 173 299 PRO 171 ASP 174 300 PRO 171 LYS 175 301 ALA 172 ASP 174 302 ALA 172 LYS 175 303 ASP 173 LYS 175 304 ASP 173 THR 176 305 ASP 174 THR 176 306 ASP 174 ALA 177 307 LYS 175 ALA 177 308 LYS 175 ILE 178 309 THR 176 ILE 178 310 THR 176 GLU 179 311 ALA 177 GLU 179 312 ALA 177 SER 180 313 ALA 177 ALA 181 314 ILE 178 SER 180 315 ILE 178 ALA 181 316 ILE 178 LEU 182 317 GLU 179 ALA 181 318 GLU 179 LEU 182 319 SER 180 LEU 182 320 SER 180 THR 183 321 ALA 181 THR 183 322 ALA 181 ALA 184 323 LEU 182 ALA 184 324 LEU 182 LEU 185 325 THR 183 LEU 185 326 THR 183 GLU 186 327 THR 183 THR 187 328 ALA 184 GLU 186 329 ALA 184 THR 187 330 ALA 184 ALA 188 331 LEU 185 THR 187 332 LEU 185 ALA 188 333 GLU 186 ALA 188 334 GLU 186 LEU 189 335 THR 187 LEU 189 336 THR 187 LYS 190 337 ALA 188 LYS 190 338 LEU 189 GLY 191 339 GLY 191 ASP 193 340 GLU 192 LYS 194 341 ASP 193 ALA 195 342 ASP 193 ALA 196 343 LYS 194 ALA 196 344 LYS 194 ILE 197 345 LYS 194 GLU 198 346 ALA 195 ILE 197 347 ALA 195 GLU 198 348 ALA 195 ALA 199 349 ALA 196 GLU 198 350 ALA 196 ALA 199 351 ALA 196 LYS 200 352 ILE 197 ALA 199 353 ILE 197 LYS 200 354 ILE 197 MET 201 355 GLU 198 LYS 200 356 GLU 198 MET 201 357 ALA 199 MET 201 358 ALA 199 GLN 202 359 LYS 200 GLN 202 360 LYS 200 GLU 203 361 MET 201 GLU 203 362 MET 201 LEU 204 363 MET 201 ALA 205 364 GLN 202 LEU 204 365 GLN 202 ALA 205 366 GLN 202 GLN 206 367 GLU 203 ALA 205 368 GLU 203 GLN 206 369 LEU 204 GLN 206 370 LEU 204 VAL 207 371 ALA 205 VAL 207 372 ALA 205 SER 208 373 GLN 206 SER 208 374 VAL 207 GLN 209 375 SER 208 LYS 210 376 SER 208 LEU 211 377 GLN 209 LEU 211 378 GLN 209 MET 212 379 LYS 210 MET 212 380 LYS 210 GLU 213 381 LYS 210 ILE 214 382 LEU 211 GLU 213 383 LEU 211 ILE 214 384 LEU 211 ALA 215 385 MET 212 ILE 214 386 MET 212 ALA 215 387 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.311994085897 VDW energy between peptide-group centers: -390.899959324844 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.48031 2 VAL 7 ASN 28 -0.58037 3 VAL 7 THR 29 -0.59604 4 PRO 9 LYS 27 -0.36978 5 LEU 10 ALA 26 -0.41440 6 LEU 10 GLN 55 -0.50367 7 LEU 10 GLY 56 -0.30728 8 SER 11 ILE 25 -0.73756 9 SER 11 GLN 55 -0.83932 10 LEU 12 THR 23 -0.48838 11 LEU 12 LEU 24 -0.41056 12 LEU 12 LEU 54 -0.65807 13 GLY 13 MET 21 -0.34350 14 GLY 13 THR 22 -0.43253 15 GLY 13 VAL 53 -0.56386 16 ILE 14 MET 21 -0.43160 17 GLU 15 GLY 19 -0.46874 18 GLU 15 VAL 20 -0.86727 19 THR 16 GLY 18 -1.27951 20 GLY 19 ARG 60 -0.64727 21 VAL 20 LYS 59 -0.44327 22 VAL 20 ARG 60 -0.56327 23 ALA 26 ASN 28 -0.52201 24 PRO 32 ILE 91 -0.36045 25 THR 33 ASP 90 -0.47404 26 LYS 34 THR 88 -0.32298 27 LYS 34 PHE 89 -0.46194 28 HIS 35 THR 88 -0.44563 29 SER 36 VAL 87 -0.39080 30 PHE 39 ARG 219 -0.73866 31 SER 40 LEU 220 -0.33013 32 THR 41 ARG 80 -0.30807 33 THR 41 LEU 220 -0.32979 34 GLU 43 ASN 45 -0.74823 35 GLU 43 PRO 79 -0.58450 36 ASP 44 ALA 78 -0.30322 37 SER 47 ASP 73 -0.33104 38 SER 47 GLY 74 -0.35788 39 ALA 48 LEU 72 -0.47630 40 VAL 49 THR 223 -0.80267 41 SER 50 PHE 70 -0.80462 42 ILE 51 GLN 69 -1.04185 43 HIS 52 GLY 68 -0.62610 44 VAL 53 SER 66 -0.84771 45 LEU 54 ASN 64 -0.32768 46 LEU 54 LYS 65 -0.53971 47 GLN 55 ASN 64 -0.31154 48 ARG 60 ALA 62 -0.92041 49 ALA 61 ASP 63 -0.91796 50 ILE 85 ALA 101 -0.43259 51 GLU 86 ALA 101 -0.33036 52 PHE 89 HIS 98 -0.40932 53 ASP 90 LEU 97 -0.59942 54 ILE 91 GLY 95 -0.44160 55 ILE 91 ILE 96 -0.44984 56 ASP 92 ASP 94 -0.81784 57 GLY 95 LYS 115 -0.30691 58 ILE 96 ILE 114 -0.34730 59 LEU 97 THR 113 -0.60208 60 HIS 98 ILE 112 -0.61761 61 VAL 99 LYS 111 -0.48614 62 SER 100 GLU 109 -0.37041 63 SER 100 GLN 110 -0.56480 64 ALA 101 LYS 108 -0.30726 65 LYS 102 GLY 107 -0.44755 66 ASP 103 ASN 105 -0.72646 67 LYS 115 SER 117 -0.91452 68 LEU 120 GLU 124 -0.44492 69 ASN 121 ASP 123 -1.09600 70 ASN 121 GLU 124 -0.66052 71 GLU 122 GLU 124 -1.61318 72 GLU 122 ILE 125 -0.59222 73 ASP 123 ILE 125 -1.11288 74 ASP 123 GLN 126 -0.51862 75 GLU 124 GLN 126 -1.52094 76 GLU 124 LYS 127 -0.68672 77 ILE 125 LYS 127 -1.51330 78 ILE 125 MET 128 -0.41409 79 GLN 126 MET 128 -1.18692 80 GLN 126 VAL 129 -0.63713 81 LYS 127 VAL 129 -1.46663 82 LYS 127 ARG 130 -0.46528 83 MET 128 ARG 130 -0.72238 84 MET 128 ASP 131 -0.39931 85 VAL 129 ASP 131 -1.05484 86 ARG 130 ALA 132 -0.54780 87 ASP 131 GLU 133 -1.38260 88 ASP 131 ALA 134 -0.45085 89 ALA 132 ALA 134 -0.91939 90 ALA 132 ASN 135 -0.60293 91 GLU 133 ASN 135 -1.46784 92 ASN 135 GLU 137 -1.30946 93 ASN 135 ALA 138 -0.52719 94 ALA 136 ALA 138 -1.06532 95 ALA 136 ASP 139 -0.51653 96 GLU 137 ASP 139 -1.69765 97 GLU 137 ARG 140 -0.56428 98 ALA 138 ARG 140 -1.17424 99 ALA 138 LYS 141 -0.57979 100 ASP 139 LYS 141 -1.20048 101 ASP 139 PHE 142 -0.43292 102 ARG 140 PHE 142 -0.80192 103 ARG 140 GLU 143 -0.51783 104 LYS 141 GLU 143 -1.53455 105 LYS 141 GLU 144 -0.41217 106 PHE 142 GLU 144 -0.82059 107 PHE 142 LEU 145 -0.36641 108 GLU 143 LEU 145 -1.44149 109 GLU 143 VAL 146 -0.40044 110 GLU 144 VAL 146 -0.74091 111 GLU 144 GLN 147 -0.35602 112 LEU 145 GLN 147 -1.06973 113 LEU 145 THR 148 -0.37020 114 VAL 146 THR 148 -0.68746 115 VAL 146 ARG 149 -0.43101 116 GLN 147 ARG 149 -1.15400 117 GLN 147 ASN 150 -0.43459 118 THR 148 ASN 150 -0.90912 119 THR 148 GLN 151 -0.33157 120 ARG 149 GLN 151 -1.49110 121 ARG 149 GLY 152 -0.47649 122 ASN 150 GLY 152 -1.00064 123 ASN 150 ASP 153 -0.35401 124 GLN 151 ASP 153 -1.10921 125 GLN 151 HIS 154 -0.58655 126 GLY 152 HIS 154 -1.80403 127 GLY 152 LEU 155 -0.84765 128 ASP 153 LEU 155 -1.39550 129 ASP 153 LEU 156 -0.64116 130 HIS 154 LEU 156 -1.12688 131 HIS 154 HIS 157 -0.56674 132 LEU 155 HIS 157 -0.99724 133 LEU 155 SER 158 -0.46022 134 LEU 156 SER 158 -0.86237 135 LEU 156 THR 159 -0.47111 136 HIS 157 THR 159 -0.92446 137 SER 158 ARG 160 -0.55476 138 SER 158 LYS 161 -0.40014 139 THR 159 LYS 161 -1.37432 140 THR 159 GLN 162 -0.36503 141 ARG 160 GLN 162 -0.56910 142 LYS 161 VAL 163 -1.33979 143 LYS 161 GLU 164 -0.44517 144 GLN 162 GLU 164 -0.91783 145 GLN 162 GLU 165 -0.36938 146 VAL 163 GLU 165 -1.22253 147 VAL 163 ALA 166 -0.42117 148 GLU 164 ALA 166 -1.18246 149 ALA 166 ASP 168 -0.99035 150 ALA 166 LYS 169 -0.47876 151 GLY 167 LYS 169 -0.68288 152 PRO 171 ASP 173 -1.20894 153 PRO 171 ASP 174 -0.62125 154 ALA 172 ASP 174 -1.29555 155 ALA 172 LYS 175 -0.46197 156 ASP 173 LYS 175 -0.88312 157 ASP 174 THR 176 -0.83538 158 ASP 174 ALA 177 -0.33982 159 LYS 175 ALA 177 -0.91116 160 LYS 175 ILE 178 -0.43309 161 THR 176 ILE 178 -1.00476 162 THR 176 GLU 179 -0.37511 163 ALA 177 GLU 179 -0.95222 164 ALA 177 SER 180 -0.48615 165 ILE 178 SER 180 -1.30640 166 ILE 178 ALA 181 -0.60168 167 GLU 179 ALA 181 -1.13262 168 GLU 179 LEU 182 -0.45785 169 SER 180 LEU 182 -1.11300 170 SER 180 THR 183 -0.43876 171 ALA 181 THR 183 -1.07901 172 ALA 181 ALA 184 -0.47613 173 LEU 182 ALA 184 -1.12916 174 LEU 182 LEU 185 -0.47218 175 THR 183 LEU 185 -1.10091 176 THR 183 GLU 186 -0.43614 177 ALA 184 GLU 186 -1.12414 178 ALA 184 THR 187 -0.61082 179 LEU 185 THR 187 -1.43001 180 LEU 185 ALA 188 -0.60720 181 GLU 186 ALA 188 -1.14855 182 GLU 186 LEU 189 -0.38148 183 THR 187 LEU 189 -1.05866 184 ALA 188 LYS 190 -0.69070 185 ASP 193 ALA 195 -1.00495 186 ASP 193 ALA 196 -0.40184 187 LYS 194 ALA 196 -1.19023 188 LYS 194 ILE 197 -0.60882 189 ALA 195 ILE 197 -1.36270 190 ALA 195 GLU 198 -0.79654 191 ALA 196 GLU 198 -1.35931 192 ALA 196 ALA 199 -0.50430 193 ILE 197 ALA 199 -0.93478 194 ILE 197 LYS 200 -0.50995 195 GLU 198 LYS 200 -1.26202 196 GLU 198 MET 201 -0.40955 197 ALA 199 MET 201 -0.87299 198 ALA 199 GLN 202 -0.38542 199 LYS 200 GLN 202 -1.41933 200 LYS 200 GLU 203 -0.50026 201 MET 201 GLU 203 -1.19003 202 MET 201 LEU 204 -0.56599 203 GLN 202 LEU 204 -1.67388 204 GLN 202 ALA 205 -0.84143 205 GLU 203 ALA 205 -1.47832 206 GLU 203 GLN 206 -0.40049 207 LEU 204 GLN 206 -0.89493 208 LEU 204 VAL 207 -0.34966 209 ALA 205 VAL 207 -0.64811 210 SER 208 LYS 210 -0.94668 211 SER 208 LEU 211 -0.41380 212 GLN 209 LEU 211 -0.94257 213 GLN 209 MET 212 -0.38936 214 LYS 210 MET 212 -1.22848 215 LYS 210 GLU 213 -0.52935 216 LEU 211 GLU 213 -1.37561 217 LEU 211 ILE 214 -0.76156 218 MET 212 ILE 214 -1.35358 219 MET 212 ALA 215 -0.60737 220 GLU 213 ALA 215 -0.98954 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.48031 2 VAL 7 THR 29 -0.59604 3 PRO 9 LYS 27 -0.36978 4 LEU 10 ALA 26 -0.41440 5 LEU 10 GLY 56 -0.30728 6 SER 11 ILE 25 -0.73756 7 SER 11 GLN 55 -0.83932 8 LEU 12 THR 23 -0.48838 9 LEU 12 LEU 54 -0.65807 10 GLY 13 THR 22 -0.43253 11 GLY 13 VAL 53 -0.56386 12 ILE 14 MET 21 -0.43160 13 GLU 15 VAL 20 -0.86727 14 THR 16 GLY 18 -1.27951 15 GLY 19 ARG 60 -0.64727 16 VAL 20 LYS 59 -0.44327 17 ALA 26 ASN 28 -0.52201 18 PRO 32 ILE 91 -0.36045 19 THR 33 ASP 90 -0.47404 20 LYS 34 PHE 89 -0.46194 21 HIS 35 THR 88 -0.44563 22 SER 36 VAL 87 -0.39080 23 PHE 39 ARG 219 -0.73866 24 SER 40 LEU 220 -0.33013 25 THR 41 ARG 80 -0.30807 26 GLU 43 ASN 45 -0.74823 27 GLU 43 PRO 79 -0.58450 28 ASP 44 ALA 78 -0.30322 29 SER 47 GLY 74 -0.35788 30 ALA 48 LEU 72 -0.47630 31 VAL 49 THR 223 -0.80267 32 SER 50 PHE 70 -0.80462 33 ILE 51 GLN 69 -1.04185 34 HIS 52 GLY 68 -0.62610 35 VAL 53 SER 66 -0.84771 36 LEU 54 LYS 65 -0.53971 37 GLN 55 ASN 64 -0.31154 38 ARG 60 ALA 62 -0.92041 39 ALA 61 ASP 63 -0.91796 40 ILE 85 ALA 101 -0.43259 41 PHE 89 HIS 98 -0.40932 42 ASP 90 LEU 97 -0.59942 43 ILE 91 ILE 96 -0.44984 44 ASP 92 ASP 94 -0.81784 45 GLY 95 LYS 115 -0.30691 46 ILE 96 ILE 114 -0.34730 47 LEU 97 THR 113 -0.60208 48 HIS 98 ILE 112 -0.61761 49 VAL 99 LYS 111 -0.48614 50 SER 100 GLN 110 -0.56480 51 ALA 101 LYS 108 -0.30726 52 LYS 102 GLY 107 -0.44755 53 ASP 103 ASN 105 -0.72646 54 LYS 115 SER 117 -0.91452 55 LEU 120 GLU 124 -0.44492 56 ASN 121 ASP 123 -1.09600 57 ASN 121 GLU 124 -0.66052 58 GLU 122 GLU 124 -1.61318 59 GLU 122 ILE 125 -0.59222 60 ASP 123 ILE 125 -1.11288 61 ASP 123 GLN 126 -0.51862 62 GLU 124 GLN 126 -1.52094 63 GLU 124 LYS 127 -0.68672 64 ILE 125 LYS 127 -1.51330 65 ILE 125 MET 128 -0.41409 66 GLN 126 MET 128 -1.18692 67 GLN 126 VAL 129 -0.63713 68 LYS 127 VAL 129 -1.46663 69 LYS 127 ARG 130 -0.46528 70 MET 128 ARG 130 -0.72238 71 MET 128 ASP 131 -0.39931 72 VAL 129 ASP 131 -1.05484 73 ARG 130 ALA 132 -0.54780 74 ASP 131 GLU 133 -1.38260 75 ASP 131 ALA 134 -0.45085 76 ALA 132 ALA 134 -0.91939 77 ALA 132 ASN 135 -0.60293 78 GLU 133 ASN 135 -1.46784 79 ASN 135 GLU 137 -1.30946 80 ASN 135 ALA 138 -0.52719 81 ALA 136 ALA 138 -1.06532 82 ALA 136 ASP 139 -0.51653 83 GLU 137 ASP 139 -1.69765 84 GLU 137 ARG 140 -0.56428 85 ALA 138 ARG 140 -1.17424 86 ALA 138 LYS 141 -0.57979 87 ASP 139 LYS 141 -1.20048 88 ASP 139 PHE 142 -0.43292 89 ARG 140 PHE 142 -0.80192 90 ARG 140 GLU 143 -0.51783 91 LYS 141 GLU 143 -1.53455 92 LYS 141 GLU 144 -0.41217 93 PHE 142 GLU 144 -0.82059 94 PHE 142 LEU 145 -0.36641 95 GLU 143 LEU 145 -1.44149 96 GLU 143 VAL 146 -0.40044 97 GLU 144 VAL 146 -0.74091 98 GLU 144 GLN 147 -0.35602 99 LEU 145 GLN 147 -1.06973 100 LEU 145 THR 148 -0.37020 101 VAL 146 THR 148 -0.68746 102 VAL 146 ARG 149 -0.43101 103 GLN 147 ARG 149 -1.15400 104 GLN 147 ASN 150 -0.43459 105 THR 148 ASN 150 -0.90912 106 THR 148 GLN 151 -0.33157 107 ARG 149 GLN 151 -1.49110 108 ARG 149 GLY 152 -0.47649 109 ASN 150 GLY 152 -1.00064 110 ASN 150 ASP 153 -0.35401 111 GLN 151 ASP 153 -1.10921 112 GLN 151 HIS 154 -0.58655 113 GLY 152 HIS 154 -1.80403 114 GLY 152 LEU 155 -0.84765 115 ASP 153 LEU 155 -1.39550 116 ASP 153 LEU 156 -0.64116 117 HIS 154 LEU 156 -1.12688 118 HIS 154 HIS 157 -0.56674 119 LEU 155 HIS 157 -0.99724 120 LEU 155 SER 158 -0.46022 121 LEU 156 SER 158 -0.86237 122 LEU 156 THR 159 -0.47111 123 HIS 157 THR 159 -0.92446 124 SER 158 ARG 160 -0.55476 125 SER 158 LYS 161 -0.40014 126 THR 159 LYS 161 -1.37432 127 THR 159 GLN 162 -0.36503 128 ARG 160 GLN 162 -0.56910 129 LYS 161 VAL 163 -1.33979 130 LYS 161 GLU 164 -0.44517 131 GLN 162 GLU 164 -0.91783 132 GLN 162 GLU 165 -0.36938 133 VAL 163 GLU 165 -1.22253 134 VAL 163 ALA 166 -0.42117 135 GLU 164 ALA 166 -1.18246 136 ALA 166 ASP 168 -0.99035 137 ALA 166 LYS 169 -0.47876 138 GLY 167 LYS 169 -0.68288 139 PRO 171 ASP 173 -1.20894 140 PRO 171 ASP 174 -0.62125 141 ALA 172 ASP 174 -1.29555 142 ALA 172 LYS 175 -0.46197 143 ASP 173 LYS 175 -0.88312 144 ASP 174 THR 176 -0.83538 145 ASP 174 ALA 177 -0.33982 146 LYS 175 ALA 177 -0.91116 147 LYS 175 ILE 178 -0.43309 148 THR 176 ILE 178 -1.00476 149 THR 176 GLU 179 -0.37511 150 ALA 177 GLU 179 -0.95222 151 ALA 177 SER 180 -0.48615 152 ILE 178 SER 180 -1.30640 153 ILE 178 ALA 181 -0.60168 154 GLU 179 ALA 181 -1.13262 155 GLU 179 LEU 182 -0.45785 156 SER 180 LEU 182 -1.11300 157 SER 180 THR 183 -0.43876 158 ALA 181 THR 183 -1.07901 159 ALA 181 ALA 184 -0.47613 160 LEU 182 ALA 184 -1.12916 161 LEU 182 LEU 185 -0.47218 162 THR 183 LEU 185 -1.10091 163 THR 183 GLU 186 -0.43614 164 ALA 184 GLU 186 -1.12414 165 ALA 184 THR 187 -0.61082 166 LEU 185 THR 187 -1.43001 167 LEU 185 ALA 188 -0.60720 168 GLU 186 ALA 188 -1.14855 169 GLU 186 LEU 189 -0.38148 170 THR 187 LEU 189 -1.05866 171 ALA 188 LYS 190 -0.69070 172 ASP 193 ALA 195 -1.00495 173 ASP 193 ALA 196 -0.40184 174 LYS 194 ALA 196 -1.19023 175 LYS 194 ILE 197 -0.60882 176 ALA 195 ILE 197 -1.36270 177 ALA 195 GLU 198 -0.79654 178 ALA 196 GLU 198 -1.35931 179 ALA 196 ALA 199 -0.50430 180 ILE 197 ALA 199 -0.93478 181 ILE 197 LYS 200 -0.50995 182 GLU 198 LYS 200 -1.26202 183 GLU 198 MET 201 -0.40955 184 ALA 199 MET 201 -0.87299 185 ALA 199 GLN 202 -0.38542 186 LYS 200 GLN 202 -1.41933 187 LYS 200 GLU 203 -0.50026 188 MET 201 GLU 203 -1.19003 189 MET 201 LEU 204 -0.56599 190 GLN 202 LEU 204 -1.67388 191 GLN 202 ALA 205 -0.84143 192 GLU 203 ALA 205 -1.47832 193 GLU 203 GLN 206 -0.40049 194 LEU 204 GLN 206 -0.89493 195 LEU 204 VAL 207 -0.34966 196 ALA 205 VAL 207 -0.64811 197 SER 208 LYS 210 -0.94668 198 SER 208 LEU 211 -0.41380 199 GLN 209 LEU 211 -0.94257 200 GLN 209 MET 212 -0.38936 201 LYS 210 MET 212 -1.22848 202 LYS 210 GLU 213 -0.52935 203 LEU 211 GLU 213 -1.37561 204 LEU 211 ILE 214 -0.76156 205 MET 212 ILE 214 -1.35358 206 MET 212 ALA 215 -0.60737 207 GLU 213 ALA 215 -0.98954 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.376599583591012 1 roznica 0.376242688459975 1 roznica 0.375883647615408 1 roznica 0.375522849537215 1 roznica 0.375160677249440 1 roznica 0.374797508430019 1 roznica 0.374433715504115 1 roznica 0.374069665687950 1 roznica 0.373705720993238 1 roznica 0.373342238191274 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 ARG 80 86 THR 41 LEU 220 87 THR 41 LEU 221 88 ALA 42 ARG 80 89 GLU 43 ASN 45 90 GLU 43 PRO 79 91 ASP 44 GLN 46 92 ASP 44 PRO 77 93 ASP 44 ALA 78 94 ASP 44 PRO 79 95 ASN 45 SER 47 96 ASN 45 PRO 77 97 GLN 46 ALA 48 98 SER 47 ASP 73 99 SER 47 GLY 74 100 ALA 48 ASN 71 101 ALA 48 LEU 72 102 ALA 48 ASP 73 103 ALA 48 THR 223 104 VAL 49 PHE 70 105 VAL 49 ASN 71 106 VAL 49 LEU 222 107 VAL 49 THR 223 108 SER 50 GLN 69 109 SER 50 PHE 70 110 ILE 51 GLY 68 111 ILE 51 GLN 69 112 ILE 51 PHE 70 113 HIS 52 SER 66 114 HIS 52 LEU 67 115 HIS 52 GLY 68 116 HIS 52 GLN 69 117 VAL 53 LYS 65 118 VAL 53 SER 66 119 VAL 53 LEU 67 120 LEU 54 ASN 64 121 LEU 54 LYS 65 122 LEU 54 SER 66 123 GLN 55 ASN 64 124 GLY 56 ARG 58 125 GLU 57 LYS 59 126 ARG 58 ARG 60 127 LYS 59 ALA 61 128 ARG 60 ALA 62 129 ARG 60 ASP 63 130 ALA 61 ASP 63 131 ALA 62 ASN 64 132 LYS 65 LEU 67 133 SER 66 GLY 68 134 ILE 75 PRO 77 135 PRO 79 GLY 81 136 ARG 80 MET 82 137 GLY 81 PRO 83 138 ILE 85 ALA 101 139 ILE 85 LYS 102 140 GLU 86 SER 100 141 GLU 86 ALA 101 142 VAL 87 VAL 99 143 VAL 87 SER 100 144 THR 88 HIS 98 145 THR 88 VAL 99 146 PHE 89 LEU 97 147 PHE 89 HIS 98 148 ASP 90 ILE 96 149 ASP 90 LEU 97 150 ILE 91 ALA 93 151 ILE 91 ASP 94 152 ILE 91 GLY 95 153 ILE 91 ILE 96 154 ILE 91 LEU 97 155 ASP 92 ASP 94 156 ASP 92 GLY 95 157 ALA 93 GLY 95 158 ASP 94 ILE 96 159 GLY 95 LYS 115 160 ILE 96 THR 113 161 ILE 96 ILE 114 162 ILE 96 LYS 115 163 LEU 97 ILE 112 164 LEU 97 THR 113 165 HIS 98 LYS 111 166 HIS 98 ILE 112 167 HIS 98 THR 113 168 VAL 99 GLN 110 169 VAL 99 LYS 111 170 SER 100 GLU 109 171 SER 100 GLN 110 172 ALA 101 LYS 108 173 ALA 101 GLU 109 174 LYS 102 LYS 104 175 LYS 102 SER 106 176 LYS 102 GLY 107 177 LYS 102 LYS 108 178 ASP 103 ASN 105 179 ASP 103 SER 106 180 LYS 104 SER 106 181 ASN 105 GLY 107 182 ILE 114 ALA 116 183 LYS 115 SER 117 184 ALA 116 SER 118 185 LEU 120 GLU 122 186 LEU 120 ASP 123 187 LEU 120 GLU 124 188 ASN 121 ASP 123 189 ASN 121 GLU 124 190 ASN 121 ILE 125 191 GLU 122 GLU 124 192 GLU 122 ILE 125 193 GLU 122 GLN 126 194 ASP 123 ILE 125 195 ASP 123 GLN 126 196 ASP 123 LYS 127 197 GLU 124 GLN 126 198 GLU 124 LYS 127 199 ILE 125 LYS 127 200 ILE 125 MET 128 201 GLN 126 MET 128 202 GLN 126 VAL 129 203 GLN 126 ARG 130 204 LYS 127 VAL 129 205 LYS 127 ARG 130 206 LYS 127 ASP 131 207 MET 128 ARG 130 208 MET 128 ASP 131 209 VAL 129 ASP 131 210 VAL 129 ALA 132 211 ARG 130 ALA 132 212 ARG 130 GLU 133 213 ASP 131 GLU 133 214 ASP 131 ALA 134 215 ASP 131 ASN 135 216 ALA 132 ALA 134 217 ALA 132 ASN 135 218 GLU 133 ASN 135 219 ALA 134 ALA 136 220 ASN 135 GLU 137 221 ASN 135 ALA 138 222 ASN 135 ASP 139 223 ALA 136 ALA 138 224 ALA 136 ASP 139 225 GLU 137 ASP 139 226 GLU 137 ARG 140 227 GLU 137 LYS 141 228 ALA 138 ARG 140 229 ALA 138 LYS 141 230 ALA 138 PHE 142 231 ASP 139 LYS 141 232 ASP 139 PHE 142 233 ASP 139 GLU 143 234 ARG 140 PHE 142 235 ARG 140 GLU 143 236 LYS 141 GLU 143 237 LYS 141 GLU 144 238 PHE 142 GLU 144 239 PHE 142 LEU 145 240 GLU 143 LEU 145 241 GLU 143 VAL 146 242 GLU 144 VAL 146 243 GLU 144 GLN 147 244 LEU 145 GLN 147 245 LEU 145 THR 148 246 LEU 145 ARG 149 247 VAL 146 THR 148 248 VAL 146 ARG 149 249 VAL 146 ASN 150 250 GLN 147 ARG 149 251 GLN 147 ASN 150 252 THR 148 ASN 150 253 THR 148 GLN 151 254 ARG 149 GLN 151 255 ARG 149 GLY 152 256 ASN 150 GLY 152 257 ASN 150 ASP 153 258 GLN 151 ASP 153 259 GLN 151 HIS 154 260 GLN 151 LEU 155 261 GLY 152 HIS 154 262 GLY 152 LEU 155 263 GLY 152 LEU 156 264 ASP 153 LEU 155 265 ASP 153 LEU 156 266 ASP 153 HIS 157 267 HIS 154 LEU 156 268 HIS 154 HIS 157 269 HIS 154 SER 158 270 LEU 155 HIS 157 271 LEU 155 SER 158 272 LEU 155 THR 159 273 LEU 156 SER 158 274 LEU 156 THR 159 275 HIS 157 THR 159 276 HIS 157 ARG 160 277 SER 158 ARG 160 278 SER 158 LYS 161 279 SER 158 GLN 162 280 THR 159 LYS 161 281 THR 159 GLN 162 282 ARG 160 GLN 162 283 ARG 160 VAL 163 284 LYS 161 VAL 163 285 LYS 161 GLU 164 286 GLN 162 GLU 164 287 GLN 162 GLU 165 288 VAL 163 GLU 165 289 VAL 163 ALA 166 290 GLU 164 ALA 166 291 GLU 165 GLY 167 292 ALA 166 ASP 168 293 ALA 166 LYS 169 294 GLY 167 LYS 169 295 ASP 168 LEU 170 296 LEU 170 ALA 172 297 LEU 170 ASP 174 298 PRO 171 ASP 173 299 PRO 171 ASP 174 300 PRO 171 LYS 175 301 ALA 172 ASP 174 302 ALA 172 LYS 175 303 ASP 173 LYS 175 304 ASP 173 THR 176 305 ASP 174 THR 176 306 ASP 174 ALA 177 307 LYS 175 ALA 177 308 LYS 175 ILE 178 309 THR 176 ILE 178 310 THR 176 GLU 179 311 ALA 177 GLU 179 312 ALA 177 SER 180 313 ALA 177 ALA 181 314 ILE 178 SER 180 315 ILE 178 ALA 181 316 ILE 178 LEU 182 317 GLU 179 ALA 181 318 GLU 179 LEU 182 319 SER 180 LEU 182 320 SER 180 THR 183 321 ALA 181 THR 183 322 ALA 181 ALA 184 323 LEU 182 ALA 184 324 LEU 182 LEU 185 325 THR 183 LEU 185 326 THR 183 GLU 186 327 THR 183 THR 187 328 ALA 184 GLU 186 329 ALA 184 THR 187 330 ALA 184 ALA 188 331 LEU 185 THR 187 332 LEU 185 ALA 188 333 GLU 186 ALA 188 334 GLU 186 LEU 189 335 THR 187 LEU 189 336 THR 187 LYS 190 337 ALA 188 LYS 190 338 LEU 189 GLY 191 339 GLY 191 ASP 193 340 GLU 192 LYS 194 341 ASP 193 ALA 195 342 ASP 193 ALA 196 343 LYS 194 ALA 196 344 LYS 194 ILE 197 345 LYS 194 GLU 198 346 ALA 195 ILE 197 347 ALA 195 GLU 198 348 ALA 195 ALA 199 349 ALA 196 GLU 198 350 ALA 196 ALA 199 351 ALA 196 LYS 200 352 ILE 197 ALA 199 353 ILE 197 LYS 200 354 ILE 197 MET 201 355 GLU 198 LYS 200 356 GLU 198 MET 201 357 ALA 199 MET 201 358 ALA 199 GLN 202 359 LYS 200 GLN 202 360 LYS 200 GLU 203 361 MET 201 GLU 203 362 MET 201 LEU 204 363 MET 201 ALA 205 364 GLN 202 LEU 204 365 GLN 202 ALA 205 366 GLN 202 GLN 206 367 GLU 203 ALA 205 368 GLU 203 GLN 206 369 LEU 204 GLN 206 370 LEU 204 VAL 207 371 ALA 205 VAL 207 372 ALA 205 SER 208 373 GLN 206 SER 208 374 VAL 207 GLN 209 375 SER 208 LYS 210 376 SER 208 LEU 211 377 GLN 209 LEU 211 378 GLN 209 MET 212 379 LYS 210 MET 212 380 LYS 210 GLU 213 381 LYS 210 ILE 214 382 LEU 211 GLU 213 383 LEU 211 ILE 214 384 LEU 211 ALA 215 385 MET 212 ILE 214 386 MET 212 ALA 215 387 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.231049454536 VDW energy between peptide-group centers: -391.438037137604 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.47379 2 VAL 7 ASN 28 -0.58187 3 VAL 7 THR 29 -0.59199 4 PRO 9 LYS 27 -0.36995 5 LEU 10 ALA 26 -0.41199 6 LEU 10 GLN 55 -0.50602 7 LEU 10 GLY 56 -0.30891 8 SER 11 ILE 25 -0.74192 9 SER 11 GLN 55 -0.83393 10 LEU 12 THR 23 -0.48817 11 LEU 12 LEU 24 -0.41492 12 LEU 12 LEU 54 -0.65692 13 GLY 13 MET 21 -0.34106 14 GLY 13 THR 22 -0.42859 15 GLY 13 VAL 53 -0.56510 16 ILE 14 MET 21 -0.43002 17 GLU 15 GLY 19 -0.47114 18 GLU 15 VAL 20 -0.88285 19 THR 16 GLY 18 -1.28656 20 GLY 19 ARG 60 -0.64863 21 VAL 20 LYS 59 -0.43802 22 VAL 20 ARG 60 -0.56051 23 ALA 26 ASN 28 -0.52201 24 PRO 32 ILE 91 -0.36060 25 THR 33 ASP 90 -0.47173 26 LYS 34 THR 88 -0.32457 27 LYS 34 PHE 89 -0.46723 28 HIS 35 THR 88 -0.44782 29 SER 36 VAL 87 -0.38882 30 PHE 39 ARG 219 -0.72897 31 SER 40 LEU 220 -0.32892 32 THR 41 ARG 80 -0.30906 33 THR 41 LEU 220 -0.32604 34 GLU 43 ASN 45 -0.75488 35 GLU 43 PRO 79 -0.54926 36 SER 47 ASP 73 -0.33205 37 SER 47 GLY 74 -0.35518 38 ALA 48 LEU 72 -0.47955 39 VAL 49 THR 223 -0.79556 40 SER 50 PHE 70 -0.81109 41 ILE 51 GLN 69 -1.05090 42 HIS 52 GLY 68 -0.61934 43 VAL 53 SER 66 -0.84445 44 LEU 54 ASN 64 -0.32741 45 LEU 54 LYS 65 -0.54022 46 GLN 55 ASN 64 -0.30961 47 ARG 60 ALA 62 -0.90736 48 ALA 61 ASP 63 -0.92261 49 ILE 85 ALA 101 -0.42934 50 GLU 86 ALA 101 -0.33134 51 PHE 89 HIS 98 -0.40761 52 ASP 90 LEU 97 -0.59828 53 ILE 91 GLY 95 -0.43782 54 ILE 91 ILE 96 -0.45056 55 ASP 92 ASP 94 -0.80630 56 GLY 95 LYS 115 -0.30959 57 ILE 96 ILE 114 -0.34835 58 LEU 97 THR 113 -0.60042 59 HIS 98 ILE 112 -0.61879 60 VAL 99 LYS 111 -0.48804 61 SER 100 GLU 109 -0.36588 62 SER 100 GLN 110 -0.55710 63 ALA 101 LYS 108 -0.30419 64 LYS 102 GLY 107 -0.44700 65 ASP 103 ASN 105 -0.72569 66 LYS 115 SER 117 -0.91778 67 LEU 120 GLU 124 -0.44108 68 ASN 121 ASP 123 -1.08722 69 ASN 121 GLU 124 -0.63275 70 GLU 122 GLU 124 -1.53417 71 GLU 122 ILE 125 -0.58678 72 ASP 123 ILE 125 -1.15583 73 ASP 123 GLN 126 -0.53470 74 GLU 124 GLN 126 -1.55307 75 GLU 124 LYS 127 -0.68500 76 ILE 125 LYS 127 -1.46606 77 ILE 125 MET 128 -0.41025 78 GLN 126 MET 128 -1.16383 79 GLN 126 VAL 129 -0.63162 80 LYS 127 VAL 129 -1.49860 81 LYS 127 ARG 130 -0.47182 82 MET 128 ARG 130 -0.73282 83 MET 128 ASP 131 -0.40130 84 VAL 129 ASP 131 -1.04714 85 ARG 130 ALA 132 -0.56534 86 ASP 131 GLU 133 -1.42855 87 ASP 131 ALA 134 -0.45666 88 ALA 132 ALA 134 -0.92662 89 ALA 132 ASN 135 -0.57735 90 GLU 133 ASN 135 -1.36502 91 ASN 135 GLU 137 -1.36682 92 ASN 135 ALA 138 -0.54273 93 ALA 136 ALA 138 -1.05858 94 ALA 136 ASP 139 -0.50964 95 GLU 137 ASP 139 -1.62256 96 GLU 137 ARG 140 -0.54462 97 ALA 138 ARG 140 -1.16348 98 ALA 138 LYS 141 -0.57151 99 ASP 139 LYS 141 -1.20293 100 ASP 139 PHE 142 -0.44818 101 ARG 140 PHE 142 -0.82477 102 ARG 140 GLU 143 -0.53179 103 LYS 141 GLU 143 -1.57754 104 LYS 141 GLU 144 -0.41269 105 PHE 142 GLU 144 -0.80575 106 PHE 142 LEU 145 -0.36256 107 GLU 143 LEU 145 -1.40642 108 GLU 143 VAL 146 -0.39235 109 GLU 144 VAL 146 -0.74515 110 GLU 144 GLN 147 -0.35582 111 LEU 145 GLN 147 -1.06793 112 LEU 145 THR 148 -0.37621 113 VAL 146 THR 148 -0.69395 114 VAL 146 ARG 149 -0.43281 115 GLN 147 ARG 149 -1.16039 116 GLN 147 ASN 150 -0.43253 117 THR 148 ASN 150 -0.90779 118 THR 148 GLN 151 -0.32907 119 ARG 149 GLN 151 -1.45161 120 ARG 149 GLY 152 -0.47005 121 ASN 150 GLY 152 -1.01548 122 ASN 150 ASP 153 -0.36051 123 GLN 151 ASP 153 -1.12951 124 GLN 151 HIS 154 -0.59350 125 GLY 152 HIS 154 -1.79224 126 GLY 152 LEU 155 -0.84933 127 ASP 153 LEU 155 -1.40244 128 ASP 153 LEU 156 -0.63914 129 HIS 154 LEU 156 -1.12097 130 HIS 154 HIS 157 -0.56695 131 LEU 155 HIS 157 -1.00255 132 LEU 155 SER 158 -0.46244 133 LEU 156 SER 158 -0.86323 134 LEU 156 THR 159 -0.46756 135 HIS 157 THR 159 -0.92728 136 SER 158 ARG 160 -0.56927 137 SER 158 LYS 161 -0.41188 138 THR 159 LYS 161 -1.39922 139 THR 159 GLN 162 -0.36862 140 ARG 160 GLN 162 -0.57220 141 LYS 161 VAL 163 -1.28412 142 LYS 161 GLU 164 -0.43998 143 GLN 162 GLU 164 -0.93970 144 GLN 162 GLU 165 -0.37561 145 VAL 163 GLU 165 -1.23488 146 VAL 163 ALA 166 -0.42026 147 GLU 164 ALA 166 -1.15539 148 ALA 166 ASP 168 -0.98163 149 ALA 166 LYS 169 -0.47644 150 GLY 167 LYS 169 -0.68194 151 PRO 171 ASP 173 -1.21689 152 PRO 171 ASP 174 -0.62497 153 ALA 172 ASP 174 -1.30796 154 ALA 172 LYS 175 -0.46380 155 ASP 173 LYS 175 -0.88129 156 ASP 174 THR 176 -0.84348 157 ASP 174 ALA 177 -0.34241 158 LYS 175 ALA 177 -0.91649 159 LYS 175 ILE 178 -0.43411 160 THR 176 ILE 178 -1.00261 161 THR 176 GLU 179 -0.37444 162 ALA 177 GLU 179 -0.94885 163 ALA 177 SER 180 -0.48086 164 ILE 178 SER 180 -1.29856 165 ILE 178 ALA 181 -0.60302 166 GLU 179 ALA 181 -1.14752 167 GLU 179 LEU 182 -0.46099 168 SER 180 LEU 182 -1.11164 169 SER 180 THR 183 -0.43851 170 ALA 181 THR 183 -1.07823 171 ALA 181 ALA 184 -0.47627 172 LEU 182 ALA 184 -1.12685 173 LEU 182 LEU 185 -0.47006 174 THR 183 LEU 185 -1.09638 175 THR 183 GLU 186 -0.43518 176 ALA 184 GLU 186 -1.12552 177 ALA 184 THR 187 -0.61497 178 LEU 185 THR 187 -1.43892 179 LEU 185 ALA 188 -0.61330 180 GLU 186 ALA 188 -1.16112 181 GLU 186 LEU 189 -0.38343 182 THR 187 LEU 189 -1.05024 183 ALA 188 LYS 190 -0.68889 184 ASP 193 ALA 195 -1.00220 185 ASP 193 ALA 196 -0.40442 186 LYS 194 ALA 196 -1.21114 187 LYS 194 ILE 197 -0.61205 188 ALA 195 ILE 197 -1.35710 189 ALA 195 GLU 198 -0.78907 190 ALA 196 GLU 198 -1.34232 191 ALA 196 ALA 199 -0.50635 192 ILE 197 ALA 199 -0.94506 193 ILE 197 LYS 200 -0.51846 194 GLU 198 LYS 200 -1.28003 195 GLU 198 MET 201 -0.41211 196 ALA 199 MET 201 -0.86793 197 ALA 199 GLN 202 -0.38267 198 LYS 200 GLN 202 -1.39090 199 LYS 200 GLU 203 -0.49483 200 MET 201 GLU 203 -1.19530 201 MET 201 LEU 204 -0.56630 202 GLN 202 LEU 204 -1.68363 203 GLN 202 ALA 205 -0.84623 204 GLU 203 ALA 205 -1.48065 205 GLU 203 GLN 206 -0.40153 206 LEU 204 GLN 206 -0.90292 207 LEU 204 VAL 207 -0.35018 208 ALA 205 VAL 207 -0.64874 209 SER 208 LYS 210 -0.93817 210 SER 208 LEU 211 -0.41652 211 GLN 209 LEU 211 -0.95700 212 GLN 209 MET 212 -0.39344 213 LYS 210 MET 212 -1.23443 214 LYS 210 GLU 213 -0.53050 215 LEU 211 GLU 213 -1.36782 216 LEU 211 ILE 214 -0.76014 217 MET 212 ILE 214 -1.35840 218 MET 212 ALA 215 -0.60421 219 GLU 213 ALA 215 -0.98871 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.47379 2 VAL 7 THR 29 -0.59199 3 PRO 9 LYS 27 -0.36995 4 LEU 10 ALA 26 -0.41199 5 LEU 10 GLY 56 -0.30891 6 SER 11 ILE 25 -0.74192 7 SER 11 GLN 55 -0.83393 8 LEU 12 THR 23 -0.48817 9 LEU 12 LEU 54 -0.65692 10 GLY 13 THR 22 -0.42859 11 GLY 13 VAL 53 -0.56510 12 ILE 14 MET 21 -0.43002 13 GLU 15 VAL 20 -0.88285 14 THR 16 GLY 18 -1.28656 15 GLY 19 ARG 60 -0.64863 16 VAL 20 LYS 59 -0.43802 17 ALA 26 ASN 28 -0.52201 18 PRO 32 ILE 91 -0.36060 19 THR 33 ASP 90 -0.47173 20 LYS 34 PHE 89 -0.46723 21 HIS 35 THR 88 -0.44782 22 SER 36 VAL 87 -0.38882 23 PHE 39 ARG 219 -0.72897 24 SER 40 LEU 220 -0.32892 25 THR 41 ARG 80 -0.30906 26 GLU 43 ASN 45 -0.75488 27 GLU 43 PRO 79 -0.54926 28 SER 47 GLY 74 -0.35518 29 ALA 48 LEU 72 -0.47955 30 VAL 49 THR 223 -0.79556 31 SER 50 PHE 70 -0.81109 32 ILE 51 GLN 69 -1.05090 33 HIS 52 GLY 68 -0.61934 34 VAL 53 SER 66 -0.84445 35 LEU 54 LYS 65 -0.54022 36 GLN 55 ASN 64 -0.30961 37 ARG 60 ALA 62 -0.90736 38 ALA 61 ASP 63 -0.92261 39 ILE 85 ALA 101 -0.42934 40 PHE 89 HIS 98 -0.40761 41 ASP 90 LEU 97 -0.59828 42 ILE 91 ILE 96 -0.45056 43 ASP 92 ASP 94 -0.80630 44 GLY 95 LYS 115 -0.30959 45 ILE 96 ILE 114 -0.34835 46 LEU 97 THR 113 -0.60042 47 HIS 98 ILE 112 -0.61879 48 VAL 99 LYS 111 -0.48804 49 SER 100 GLN 110 -0.55710 50 ALA 101 LYS 108 -0.30419 51 LYS 102 GLY 107 -0.44700 52 ASP 103 ASN 105 -0.72569 53 LYS 115 SER 117 -0.91778 54 LEU 120 GLU 124 -0.44108 55 ASN 121 ASP 123 -1.08722 56 ASN 121 GLU 124 -0.63275 57 GLU 122 GLU 124 -1.53417 58 GLU 122 ILE 125 -0.58678 59 ASP 123 ILE 125 -1.15583 60 ASP 123 GLN 126 -0.53470 61 GLU 124 GLN 126 -1.55307 62 GLU 124 LYS 127 -0.68500 63 ILE 125 LYS 127 -1.46606 64 ILE 125 MET 128 -0.41025 65 GLN 126 MET 128 -1.16383 66 GLN 126 VAL 129 -0.63162 67 LYS 127 VAL 129 -1.49860 68 LYS 127 ARG 130 -0.47182 69 MET 128 ARG 130 -0.73282 70 MET 128 ASP 131 -0.40130 71 VAL 129 ASP 131 -1.04714 72 ARG 130 ALA 132 -0.56534 73 ASP 131 GLU 133 -1.42855 74 ASP 131 ALA 134 -0.45666 75 ALA 132 ALA 134 -0.92662 76 ALA 132 ASN 135 -0.57735 77 GLU 133 ASN 135 -1.36502 78 ASN 135 GLU 137 -1.36682 79 ASN 135 ALA 138 -0.54273 80 ALA 136 ALA 138 -1.05858 81 ALA 136 ASP 139 -0.50964 82 GLU 137 ASP 139 -1.62256 83 GLU 137 ARG 140 -0.54462 84 ALA 138 ARG 140 -1.16348 85 ALA 138 LYS 141 -0.57151 86 ASP 139 LYS 141 -1.20293 87 ASP 139 PHE 142 -0.44818 88 ARG 140 PHE 142 -0.82477 89 ARG 140 GLU 143 -0.53179 90 LYS 141 GLU 143 -1.57754 91 LYS 141 GLU 144 -0.41269 92 PHE 142 GLU 144 -0.80575 93 PHE 142 LEU 145 -0.36256 94 GLU 143 LEU 145 -1.40642 95 GLU 143 VAL 146 -0.39235 96 GLU 144 VAL 146 -0.74515 97 GLU 144 GLN 147 -0.35582 98 LEU 145 GLN 147 -1.06793 99 LEU 145 THR 148 -0.37621 100 VAL 146 THR 148 -0.69395 101 VAL 146 ARG 149 -0.43281 102 GLN 147 ARG 149 -1.16039 103 GLN 147 ASN 150 -0.43253 104 THR 148 ASN 150 -0.90779 105 THR 148 GLN 151 -0.32907 106 ARG 149 GLN 151 -1.45161 107 ARG 149 GLY 152 -0.47005 108 ASN 150 GLY 152 -1.01548 109 ASN 150 ASP 153 -0.36051 110 GLN 151 ASP 153 -1.12951 111 GLN 151 HIS 154 -0.59350 112 GLY 152 HIS 154 -1.79224 113 GLY 152 LEU 155 -0.84933 114 ASP 153 LEU 155 -1.40244 115 ASP 153 LEU 156 -0.63914 116 HIS 154 LEU 156 -1.12097 117 HIS 154 HIS 157 -0.56695 118 LEU 155 HIS 157 -1.00255 119 LEU 155 SER 158 -0.46244 120 LEU 156 SER 158 -0.86323 121 LEU 156 THR 159 -0.46756 122 HIS 157 THR 159 -0.92728 123 SER 158 ARG 160 -0.56927 124 SER 158 LYS 161 -0.41188 125 THR 159 LYS 161 -1.39922 126 THR 159 GLN 162 -0.36862 127 ARG 160 GLN 162 -0.57220 128 LYS 161 VAL 163 -1.28412 129 LYS 161 GLU 164 -0.43998 130 GLN 162 GLU 164 -0.93970 131 GLN 162 GLU 165 -0.37561 132 VAL 163 GLU 165 -1.23488 133 VAL 163 ALA 166 -0.42026 134 GLU 164 ALA 166 -1.15539 135 ALA 166 ASP 168 -0.98163 136 ALA 166 LYS 169 -0.47644 137 GLY 167 LYS 169 -0.68194 138 PRO 171 ASP 173 -1.21689 139 PRO 171 ASP 174 -0.62497 140 ALA 172 ASP 174 -1.30796 141 ALA 172 LYS 175 -0.46380 142 ASP 173 LYS 175 -0.88129 143 ASP 174 THR 176 -0.84348 144 ASP 174 ALA 177 -0.34241 145 LYS 175 ALA 177 -0.91649 146 LYS 175 ILE 178 -0.43411 147 THR 176 ILE 178 -1.00261 148 THR 176 GLU 179 -0.37444 149 ALA 177 GLU 179 -0.94885 150 ALA 177 SER 180 -0.48086 151 ILE 178 SER 180 -1.29856 152 ILE 178 ALA 181 -0.60302 153 GLU 179 ALA 181 -1.14752 154 GLU 179 LEU 182 -0.46099 155 SER 180 LEU 182 -1.11164 156 SER 180 THR 183 -0.43851 157 ALA 181 THR 183 -1.07823 158 ALA 181 ALA 184 -0.47627 159 LEU 182 ALA 184 -1.12685 160 LEU 182 LEU 185 -0.47006 161 THR 183 LEU 185 -1.09638 162 THR 183 GLU 186 -0.43518 163 ALA 184 GLU 186 -1.12552 164 ALA 184 THR 187 -0.61497 165 LEU 185 THR 187 -1.43892 166 LEU 185 ALA 188 -0.61330 167 GLU 186 ALA 188 -1.16112 168 GLU 186 LEU 189 -0.38343 169 THR 187 LEU 189 -1.05024 170 ALA 188 LYS 190 -0.68889 171 ASP 193 ALA 195 -1.00220 172 ASP 193 ALA 196 -0.40442 173 LYS 194 ALA 196 -1.21114 174 LYS 194 ILE 197 -0.61205 175 ALA 195 ILE 197 -1.35710 176 ALA 195 GLU 198 -0.78907 177 ALA 196 GLU 198 -1.34232 178 ALA 196 ALA 199 -0.50635 179 ILE 197 ALA 199 -0.94506 180 ILE 197 LYS 200 -0.51846 181 GLU 198 LYS 200 -1.28003 182 GLU 198 MET 201 -0.41211 183 ALA 199 MET 201 -0.86793 184 ALA 199 GLN 202 -0.38267 185 LYS 200 GLN 202 -1.39090 186 LYS 200 GLU 203 -0.49483 187 MET 201 GLU 203 -1.19530 188 MET 201 LEU 204 -0.56630 189 GLN 202 LEU 204 -1.68363 190 GLN 202 ALA 205 -0.84623 191 GLU 203 ALA 205 -1.48065 192 GLU 203 GLN 206 -0.40153 193 LEU 204 GLN 206 -0.90292 194 LEU 204 VAL 207 -0.35018 195 ALA 205 VAL 207 -0.64874 196 SER 208 LYS 210 -0.93817 197 SER 208 LEU 211 -0.41652 198 GLN 209 LEU 211 -0.95700 199 GLN 209 MET 212 -0.39344 200 LYS 210 MET 212 -1.23443 201 LYS 210 GLU 213 -0.53050 202 LEU 211 GLU 213 -1.36782 203 LEU 211 ILE 214 -0.76014 204 MET 212 ILE 214 -1.35840 205 MET 212 ALA 215 -0.60421 206 GLU 213 ALA 215 -0.98871 Helix 1 121 132 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 133 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.372979644203945 1 roznica 0.372618209073075 1 roznica 0.372258272885498 1 roznica 0.371900169714393 1 roznica 0.371544227280849 1 roznica 0.371190766548394 1 roznica 0.370840101260820 1 roznica 0.370492537437706 1 roznica 0.370148372823509 1 roznica 0.369807896314103 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 ASP 94 ILE 96 162 GLY 95 LYS 115 163 ILE 96 THR 113 164 ILE 96 ILE 114 165 ILE 96 LYS 115 166 LEU 97 ILE 112 167 LEU 97 THR 113 168 HIS 98 LYS 111 169 HIS 98 ILE 112 170 HIS 98 THR 113 171 VAL 99 GLN 110 172 VAL 99 LYS 111 173 SER 100 GLU 109 174 SER 100 GLN 110 175 ALA 101 LYS 108 176 ALA 101 GLU 109 177 LYS 102 LYS 104 178 LYS 102 SER 106 179 LYS 102 GLY 107 180 LYS 102 LYS 108 181 ASP 103 ASN 105 182 ASP 103 SER 106 183 LYS 104 SER 106 184 ASN 105 GLY 107 185 ILE 114 ALA 116 186 LYS 115 SER 117 187 ALA 116 SER 118 188 LEU 120 GLU 122 189 LEU 120 ASP 123 190 LEU 120 GLU 124 191 ASN 121 ASP 123 192 ASN 121 GLU 124 193 ASN 121 ILE 125 194 GLU 122 GLU 124 195 GLU 122 ILE 125 196 GLU 122 GLN 126 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 174 301 PRO 171 ASP 173 302 PRO 171 ASP 174 303 PRO 171 LYS 175 304 ALA 172 ASP 174 305 ALA 172 LYS 175 306 ASP 173 LYS 175 307 ASP 173 THR 176 308 ASP 174 THR 176 309 ASP 174 ALA 177 310 LYS 175 ALA 177 311 LYS 175 ILE 178 312 THR 176 ILE 178 313 THR 176 GLU 179 314 ALA 177 GLU 179 315 ALA 177 SER 180 316 ALA 177 ALA 181 317 ILE 178 SER 180 318 ILE 178 ALA 181 319 ILE 178 LEU 182 320 GLU 179 ALA 181 321 GLU 179 LEU 182 322 SER 180 LEU 182 323 SER 180 THR 183 324 ALA 181 THR 183 325 ALA 181 ALA 184 326 LEU 182 ALA 184 327 LEU 182 LEU 185 328 THR 183 LEU 185 329 THR 183 GLU 186 330 THR 183 THR 187 331 ALA 184 GLU 186 332 ALA 184 THR 187 333 ALA 184 ALA 188 334 LEU 185 THR 187 335 LEU 185 ALA 188 336 GLU 186 ALA 188 337 GLU 186 LEU 189 338 THR 187 LEU 189 339 THR 187 LYS 190 340 ALA 188 LYS 190 341 LEU 189 GLY 191 342 GLY 191 ASP 193 343 GLU 192 LYS 194 344 ASP 193 ALA 195 345 ASP 193 ALA 196 346 LYS 194 ALA 196 347 LYS 194 ILE 197 348 LYS 194 GLU 198 349 ALA 195 ILE 197 350 ALA 195 GLU 198 351 ALA 195 ALA 199 352 ALA 196 GLU 198 353 ALA 196 ALA 199 354 ALA 196 LYS 200 355 ILE 197 ALA 199 356 ILE 197 LYS 200 357 ILE 197 MET 201 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 MET 201 GLU 203 365 MET 201 LEU 204 366 MET 201 ALA 205 367 GLN 202 LEU 204 368 GLN 202 ALA 205 369 GLN 202 GLN 206 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.153479872979 VDW energy between peptide-group centers: -391.773422160358 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.46665 2 VAL 7 ASN 28 -0.58331 3 VAL 7 THR 29 -0.58740 4 PRO 9 LYS 27 -0.37016 5 LEU 10 ALA 26 -0.40876 6 LEU 10 GLN 55 -0.50710 7 LEU 10 GLY 56 -0.31049 8 SER 11 ILE 25 -0.74586 9 SER 11 GLN 55 -0.82961 10 LEU 12 THR 23 -0.48812 11 LEU 12 LEU 24 -0.41829 12 LEU 12 LEU 54 -0.65472 13 GLY 13 MET 21 -0.33902 14 GLY 13 THR 22 -0.42648 15 GLY 13 VAL 53 -0.56760 16 ILE 14 MET 21 -0.42947 17 GLU 15 GLY 19 -0.47219 18 GLU 15 VAL 20 -0.89873 19 THR 16 GLY 18 -1.28691 20 GLY 19 ARG 60 -0.64765 21 VAL 20 LYS 59 -0.43231 22 VAL 20 ARG 60 -0.55702 23 ALA 26 ASN 28 -0.52117 24 PRO 32 ILE 91 -0.36056 25 THR 33 ASP 90 -0.46970 26 LYS 34 THR 88 -0.32579 27 LYS 34 PHE 89 -0.47304 28 HIS 35 THR 88 -0.44971 29 SER 36 VAL 87 -0.38631 30 PHE 39 ARG 219 -0.71904 31 SER 40 LEU 220 -0.32878 32 THR 41 ARG 80 -0.30982 33 THR 41 LEU 220 -0.32217 34 GLU 43 ASN 45 -0.76388 35 GLU 43 PRO 79 -0.51691 36 SER 47 ASP 73 -0.33327 37 SER 47 GLY 74 -0.35177 38 ALA 48 LEU 72 -0.48310 39 VAL 49 THR 223 -0.78802 40 SER 50 PHE 70 -0.81909 41 ILE 51 GLN 69 -1.05947 42 HIS 52 GLY 68 -0.61269 43 VAL 53 SER 66 -0.84101 44 LEU 54 ASN 64 -0.32756 45 LEU 54 LYS 65 -0.53985 46 GLN 55 ASN 64 -0.30814 47 ARG 60 ALA 62 -0.89567 48 ALA 61 ASP 63 -0.92582 49 ILE 85 ALA 101 -0.42696 50 GLU 86 ALA 101 -0.33187 51 PHE 89 HIS 98 -0.40533 52 ASP 90 LEU 97 -0.59745 53 ILE 91 GLY 95 -0.43462 54 ILE 91 ILE 96 -0.45121 55 ASP 92 ASP 94 -0.79694 56 GLY 95 LYS 115 -0.31254 57 ILE 96 ILE 114 -0.34937 58 LEU 97 THR 113 -0.59892 59 HIS 98 ILE 112 -0.61942 60 VAL 99 LYS 111 -0.49067 61 SER 100 GLU 109 -0.36217 62 SER 100 GLN 110 -0.54874 63 ALA 101 LYS 108 -0.30129 64 LYS 102 GLY 107 -0.44639 65 ASP 103 ASN 105 -0.72678 66 LYS 115 SER 117 -0.92247 67 LEU 120 GLU 124 -0.43673 68 ASN 121 ASP 123 -1.07733 69 ASN 121 GLU 124 -0.60728 70 GLU 122 GLU 124 -1.46238 71 GLU 122 ILE 125 -0.58274 72 ASP 123 ILE 125 -1.20308 73 ASP 123 GLN 126 -0.55095 74 GLU 124 GLN 126 -1.58328 75 GLU 124 LYS 127 -0.68451 76 ILE 125 LYS 127 -1.42072 77 ILE 125 MET 128 -0.40575 78 GLN 126 MET 128 -1.14347 79 GLN 126 VAL 129 -0.62448 80 LYS 127 VAL 129 -1.51527 81 LYS 127 ARG 130 -0.47673 82 MET 128 ARG 130 -0.74325 83 MET 128 ASP 131 -0.40397 84 VAL 129 ASP 131 -1.03934 85 ARG 130 ALA 132 -0.58492 86 ARG 130 GLU 133 -0.30961 87 ASP 131 GLU 133 -1.45886 88 ASP 131 ALA 134 -0.46024 89 ALA 132 ALA 134 -0.92980 90 ALA 132 ASN 135 -0.55440 91 GLU 133 ASN 135 -1.28025 92 ASN 135 GLU 137 -1.41331 93 ASN 135 ALA 138 -0.55626 94 ALA 136 ALA 138 -1.05029 95 ALA 136 ASP 139 -0.50207 96 GLU 137 ASP 139 -1.55392 97 GLU 137 ARG 140 -0.52649 98 ALA 138 ARG 140 -1.15029 99 ALA 138 LYS 141 -0.56350 100 ASP 139 LYS 141 -1.20625 101 ASP 139 PHE 142 -0.46423 102 ARG 140 PHE 142 -0.84884 103 ARG 140 GLU 143 -0.54546 104 LYS 141 GLU 143 -1.61472 105 LYS 141 GLU 144 -0.41284 106 PHE 142 GLU 144 -0.79299 107 PHE 142 LEU 145 -0.35833 108 GLU 143 LEU 145 -1.37159 109 GLU 143 VAL 146 -0.38472 110 GLU 144 VAL 146 -0.75166 111 GLU 144 GLN 147 -0.35591 112 LEU 145 GLN 147 -1.06764 113 LEU 145 THR 148 -0.38316 114 VAL 146 THR 148 -0.70323 115 VAL 146 ARG 149 -0.43569 116 GLN 147 ARG 149 -1.16802 117 GLN 147 ASN 150 -0.42983 118 THR 148 ASN 150 -0.90289 119 THR 148 GLN 151 -0.32600 120 ARG 149 GLN 151 -1.41246 121 ARG 149 GLY 152 -0.46334 122 ASN 150 GLY 152 -1.03126 123 ASN 150 ASP 153 -0.36720 124 GLN 151 ASP 153 -1.15230 125 GLN 151 HIS 154 -0.60028 126 GLY 152 HIS 154 -1.78456 127 GLY 152 LEU 155 -0.85038 128 ASP 153 LEU 155 -1.41069 129 ASP 153 LEU 156 -0.63749 130 HIS 154 LEU 156 -1.11870 131 HIS 154 HIS 157 -0.56790 132 LEU 155 HIS 157 -1.01034 133 LEU 155 SER 158 -0.46498 134 LEU 156 SER 158 -0.86410 135 LEU 156 THR 159 -0.46413 136 HIS 157 THR 159 -0.92999 137 SER 158 ARG 160 -0.58510 138 SER 158 LYS 161 -0.42281 139 THR 159 LYS 161 -1.41567 140 THR 159 GLN 162 -0.37186 141 ARG 160 GLN 162 -0.57640 142 LYS 161 VAL 163 -1.23697 143 LYS 161 GLU 164 -0.43606 144 GLN 162 GLU 164 -0.96024 145 GLN 162 GLU 165 -0.38223 146 VAL 163 GLU 165 -1.24751 147 VAL 163 ALA 166 -0.42046 148 GLU 164 ALA 166 -1.12863 149 ALA 166 ASP 168 -0.96957 150 ALA 166 LYS 169 -0.47464 151 GLY 167 LYS 169 -0.68206 152 PRO 171 ASP 173 -1.22194 153 PRO 171 ASP 174 -0.62854 154 ALA 172 ASP 174 -1.32218 155 ALA 172 LYS 175 -0.46591 156 ASP 173 LYS 175 -0.87951 157 ASP 173 THR 176 -0.30161 158 ASP 174 THR 176 -0.85101 159 ASP 174 ALA 177 -0.34473 160 LYS 175 ALA 177 -0.92261 161 LYS 175 ILE 178 -0.43543 162 THR 176 ILE 178 -1.00202 163 THR 176 GLU 179 -0.37431 164 ALA 177 GLU 179 -0.94798 165 ALA 177 SER 180 -0.47644 166 ILE 178 SER 180 -1.28967 167 ILE 178 ALA 181 -0.60367 168 GLU 179 ALA 181 -1.15944 169 GLU 179 LEU 182 -0.46317 170 SER 180 LEU 182 -1.10641 171 SER 180 THR 183 -0.43836 172 ALA 181 THR 183 -1.07816 173 ALA 181 ALA 184 -0.47667 174 LEU 182 ALA 184 -1.12534 175 LEU 182 LEU 185 -0.46789 176 THR 183 LEU 185 -1.08974 177 THR 183 GLU 186 -0.43462 178 ALA 184 GLU 186 -1.13173 179 ALA 184 THR 187 -0.61941 180 LEU 185 THR 187 -1.44790 181 LEU 185 ALA 188 -0.62016 182 GLU 186 ALA 188 -1.17351 183 GLU 186 LEU 189 -0.38509 184 THR 187 LEU 189 -1.04336 185 ALA 188 LYS 190 -0.68655 186 ASP 193 ALA 195 -0.99926 187 ASP 193 ALA 196 -0.40710 188 LYS 194 ALA 196 -1.23124 189 LYS 194 ILE 197 -0.61463 190 ALA 195 ILE 197 -1.35056 191 ALA 195 GLU 198 -0.78321 192 ALA 196 GLU 198 -1.32602 193 ALA 196 ALA 199 -0.50885 194 ILE 197 ALA 199 -0.95547 195 ILE 197 LYS 200 -0.52568 196 GLU 198 LYS 200 -1.29052 197 GLU 198 MET 201 -0.41425 198 ALA 199 MET 201 -0.86379 199 ALA 199 GLN 202 -0.38010 200 LYS 200 GLN 202 -1.37042 201 LYS 200 GLU 203 -0.49090 202 MET 201 GLU 203 -1.19970 203 MET 201 LEU 204 -0.56621 204 GLN 202 LEU 204 -1.69119 205 GLN 202 ALA 205 -0.84879 206 GLU 203 ALA 205 -1.47647 207 GLU 203 GLN 206 -0.40258 208 LEU 204 GLN 206 -0.91042 209 LEU 204 VAL 207 -0.34996 210 ALA 205 VAL 207 -0.64817 211 SER 208 LYS 210 -0.93380 212 SER 208 LEU 211 -0.42032 213 GLN 209 LEU 211 -0.96806 214 GLN 209 MET 212 -0.39705 215 LYS 210 MET 212 -1.24311 216 LYS 210 GLU 213 -0.53135 217 LEU 211 GLU 213 -1.35817 218 LEU 211 ILE 214 -0.75900 219 MET 212 ILE 214 -1.36523 220 MET 212 ALA 215 -0.60099 221 GLU 213 ALA 215 -0.98770 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.46665 2 VAL 7 THR 29 -0.58740 3 PRO 9 LYS 27 -0.37016 4 LEU 10 ALA 26 -0.40876 5 LEU 10 GLY 56 -0.31049 6 SER 11 ILE 25 -0.74586 7 SER 11 GLN 55 -0.82961 8 LEU 12 THR 23 -0.48812 9 LEU 12 LEU 54 -0.65472 10 GLY 13 THR 22 -0.42648 11 GLY 13 VAL 53 -0.56760 12 ILE 14 MET 21 -0.42947 13 GLU 15 VAL 20 -0.89873 14 THR 16 GLY 18 -1.28691 15 GLY 19 ARG 60 -0.64765 16 VAL 20 LYS 59 -0.43231 17 ALA 26 ASN 28 -0.52117 18 PRO 32 ILE 91 -0.36056 19 THR 33 ASP 90 -0.46970 20 LYS 34 PHE 89 -0.47304 21 HIS 35 THR 88 -0.44971 22 SER 36 VAL 87 -0.38631 23 PHE 39 ARG 219 -0.71904 24 SER 40 LEU 220 -0.32878 25 THR 41 ARG 80 -0.30982 26 GLU 43 ASN 45 -0.76388 27 GLU 43 PRO 79 -0.51691 28 SER 47 GLY 74 -0.35177 29 ALA 48 LEU 72 -0.48310 30 VAL 49 THR 223 -0.78802 31 SER 50 PHE 70 -0.81909 32 ILE 51 GLN 69 -1.05947 33 HIS 52 GLY 68 -0.61269 34 VAL 53 SER 66 -0.84101 35 LEU 54 LYS 65 -0.53985 36 GLN 55 ASN 64 -0.30814 37 ARG 60 ALA 62 -0.89567 38 ALA 61 ASP 63 -0.92582 39 ILE 85 ALA 101 -0.42696 40 PHE 89 HIS 98 -0.40533 41 ASP 90 LEU 97 -0.59745 42 ILE 91 ILE 96 -0.45121 43 ASP 92 ASP 94 -0.79694 44 GLY 95 LYS 115 -0.31254 45 ILE 96 ILE 114 -0.34937 46 LEU 97 THR 113 -0.59892 47 HIS 98 ILE 112 -0.61942 48 VAL 99 LYS 111 -0.49067 49 SER 100 GLN 110 -0.54874 50 ALA 101 LYS 108 -0.30129 51 LYS 102 GLY 107 -0.44639 52 ASP 103 ASN 105 -0.72678 53 LYS 115 SER 117 -0.92247 54 LEU 120 GLU 124 -0.43673 55 ASN 121 ASP 123 -1.07733 56 ASN 121 GLU 124 -0.60728 57 GLU 122 GLU 124 -1.46238 58 GLU 122 ILE 125 -0.58274 59 ASP 123 ILE 125 -1.20308 60 ASP 123 GLN 126 -0.55095 61 GLU 124 GLN 126 -1.58328 62 GLU 124 LYS 127 -0.68451 63 ILE 125 LYS 127 -1.42072 64 ILE 125 MET 128 -0.40575 65 GLN 126 MET 128 -1.14347 66 GLN 126 VAL 129 -0.62448 67 LYS 127 VAL 129 -1.51527 68 LYS 127 ARG 130 -0.47673 69 MET 128 ARG 130 -0.74325 70 MET 128 ASP 131 -0.40397 71 VAL 129 ASP 131 -1.03934 72 ARG 130 ALA 132 -0.58492 73 ARG 130 GLU 133 -0.30961 74 ASP 131 GLU 133 -1.45886 75 ASP 131 ALA 134 -0.46024 76 ALA 132 ALA 134 -0.92980 77 ALA 132 ASN 135 -0.55440 78 GLU 133 ASN 135 -1.28025 79 ASN 135 GLU 137 -1.41331 80 ASN 135 ALA 138 -0.55626 81 ALA 136 ALA 138 -1.05029 82 ALA 136 ASP 139 -0.50207 83 GLU 137 ASP 139 -1.55392 84 GLU 137 ARG 140 -0.52649 85 ALA 138 ARG 140 -1.15029 86 ALA 138 LYS 141 -0.56350 87 ASP 139 LYS 141 -1.20625 88 ASP 139 PHE 142 -0.46423 89 ARG 140 PHE 142 -0.84884 90 ARG 140 GLU 143 -0.54546 91 LYS 141 GLU 143 -1.61472 92 LYS 141 GLU 144 -0.41284 93 PHE 142 GLU 144 -0.79299 94 PHE 142 LEU 145 -0.35833 95 GLU 143 LEU 145 -1.37159 96 GLU 143 VAL 146 -0.38472 97 GLU 144 VAL 146 -0.75166 98 GLU 144 GLN 147 -0.35591 99 LEU 145 GLN 147 -1.06764 100 LEU 145 THR 148 -0.38316 101 VAL 146 THR 148 -0.70323 102 VAL 146 ARG 149 -0.43569 103 GLN 147 ARG 149 -1.16802 104 GLN 147 ASN 150 -0.42983 105 THR 148 ASN 150 -0.90289 106 THR 148 GLN 151 -0.32600 107 ARG 149 GLN 151 -1.41246 108 ARG 149 GLY 152 -0.46334 109 ASN 150 GLY 152 -1.03126 110 ASN 150 ASP 153 -0.36720 111 GLN 151 ASP 153 -1.15230 112 GLN 151 HIS 154 -0.60028 113 GLY 152 HIS 154 -1.78456 114 GLY 152 LEU 155 -0.85038 115 ASP 153 LEU 155 -1.41069 116 ASP 153 LEU 156 -0.63749 117 HIS 154 LEU 156 -1.11870 118 HIS 154 HIS 157 -0.56790 119 LEU 155 HIS 157 -1.01034 120 LEU 155 SER 158 -0.46498 121 LEU 156 SER 158 -0.86410 122 LEU 156 THR 159 -0.46413 123 HIS 157 THR 159 -0.92999 124 SER 158 ARG 160 -0.58510 125 SER 158 LYS 161 -0.42281 126 THR 159 LYS 161 -1.41567 127 THR 159 GLN 162 -0.37186 128 ARG 160 GLN 162 -0.57640 129 LYS 161 VAL 163 -1.23697 130 LYS 161 GLU 164 -0.43606 131 GLN 162 GLU 164 -0.96024 132 GLN 162 GLU 165 -0.38223 133 VAL 163 GLU 165 -1.24751 134 VAL 163 ALA 166 -0.42046 135 GLU 164 ALA 166 -1.12863 136 ALA 166 ASP 168 -0.96957 137 ALA 166 LYS 169 -0.47464 138 GLY 167 LYS 169 -0.68206 139 PRO 171 ASP 173 -1.22194 140 PRO 171 ASP 174 -0.62854 141 ALA 172 ASP 174 -1.32218 142 ALA 172 LYS 175 -0.46591 143 ASP 173 LYS 175 -0.87951 144 ASP 173 THR 176 -0.30161 145 ASP 174 THR 176 -0.85101 146 ASP 174 ALA 177 -0.34473 147 LYS 175 ALA 177 -0.92261 148 LYS 175 ILE 178 -0.43543 149 THR 176 ILE 178 -1.00202 150 THR 176 GLU 179 -0.37431 151 ALA 177 GLU 179 -0.94798 152 ALA 177 SER 180 -0.47644 153 ILE 178 SER 180 -1.28967 154 ILE 178 ALA 181 -0.60367 155 GLU 179 ALA 181 -1.15944 156 GLU 179 LEU 182 -0.46317 157 SER 180 LEU 182 -1.10641 158 SER 180 THR 183 -0.43836 159 ALA 181 THR 183 -1.07816 160 ALA 181 ALA 184 -0.47667 161 LEU 182 ALA 184 -1.12534 162 LEU 182 LEU 185 -0.46789 163 THR 183 LEU 185 -1.08974 164 THR 183 GLU 186 -0.43462 165 ALA 184 GLU 186 -1.13173 166 ALA 184 THR 187 -0.61941 167 LEU 185 THR 187 -1.44790 168 LEU 185 ALA 188 -0.62016 169 GLU 186 ALA 188 -1.17351 170 GLU 186 LEU 189 -0.38509 171 THR 187 LEU 189 -1.04336 172 ALA 188 LYS 190 -0.68655 173 ASP 193 ALA 195 -0.99926 174 ASP 193 ALA 196 -0.40710 175 LYS 194 ALA 196 -1.23124 176 LYS 194 ILE 197 -0.61463 177 ALA 195 ILE 197 -1.35056 178 ALA 195 GLU 198 -0.78321 179 ALA 196 GLU 198 -1.32602 180 ALA 196 ALA 199 -0.50885 181 ILE 197 ALA 199 -0.95547 182 ILE 197 LYS 200 -0.52568 183 GLU 198 LYS 200 -1.29052 184 GLU 198 MET 201 -0.41425 185 ALA 199 MET 201 -0.86379 186 ALA 199 GLN 202 -0.38010 187 LYS 200 GLN 202 -1.37042 188 LYS 200 GLU 203 -0.49090 189 MET 201 GLU 203 -1.19970 190 MET 201 LEU 204 -0.56621 191 GLN 202 LEU 204 -1.69119 192 GLN 202 ALA 205 -0.84879 193 GLU 203 ALA 205 -1.47647 194 GLU 203 GLN 206 -0.40258 195 LEU 204 GLN 206 -0.91042 196 LEU 204 VAL 207 -0.34996 197 ALA 205 VAL 207 -0.64817 198 SER 208 LYS 210 -0.93380 199 SER 208 LEU 211 -0.42032 200 GLN 209 LEU 211 -0.96806 201 GLN 209 MET 212 -0.39705 202 LYS 210 MET 212 -1.24311 203 LYS 210 GLU 213 -0.53135 204 LEU 211 GLU 213 -1.35817 205 LEU 211 ILE 214 -0.75900 206 MET 212 ILE 214 -1.36523 207 MET 212 ALA 215 -0.60099 208 GLU 213 ALA 215 -0.98770 Helix 1 121 132 Helix 2 135 160 Helix 3 171 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 133 helix 136 161 helix 172 191 helix 194 209 helix 210 216 roznica 0.369471475765845 1 roznica 0.369139291726950 1 roznica 0.368811602795790 1 roznica 0.368488656312408 1 roznica 0.368170687798002 1 roznica 0.367857920428625 1 roznica 0.367550564555268 1 roznica 0.367248817296188 1 roznica 0.366952862191229 1 roznica 0.366662868931702 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 ASP 94 ILE 96 162 GLY 95 LYS 115 163 ILE 96 THR 113 164 ILE 96 ILE 114 165 ILE 96 LYS 115 166 LEU 97 ILE 112 167 LEU 97 THR 113 168 HIS 98 LYS 111 169 HIS 98 ILE 112 170 HIS 98 THR 113 171 VAL 99 GLN 110 172 VAL 99 LYS 111 173 SER 100 GLU 109 174 SER 100 GLN 110 175 ALA 101 LYS 108 176 ALA 101 GLU 109 177 LYS 102 LYS 104 178 LYS 102 SER 106 179 LYS 102 GLY 107 180 LYS 102 LYS 108 181 ASP 103 ASN 105 182 ASP 103 SER 106 183 LYS 104 SER 106 184 ASN 105 GLY 107 185 ILE 114 ALA 116 186 LYS 115 SER 117 187 ALA 116 SER 118 188 LEU 120 GLU 122 189 LEU 120 ASP 123 190 LEU 120 GLU 124 191 ASN 121 ASP 123 192 ASN 121 GLU 124 193 ASN 121 ILE 125 194 GLU 122 GLU 124 195 GLU 122 ILE 125 196 GLU 122 GLN 126 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 174 301 PRO 171 ASP 173 302 PRO 171 ASP 174 303 PRO 171 LYS 175 304 ALA 172 ASP 174 305 ALA 172 LYS 175 306 ASP 173 LYS 175 307 ASP 173 THR 176 308 ASP 174 THR 176 309 ASP 174 ALA 177 310 LYS 175 ALA 177 311 LYS 175 ILE 178 312 THR 176 ILE 178 313 THR 176 GLU 179 314 ALA 177 GLU 179 315 ALA 177 SER 180 316 ALA 177 ALA 181 317 ILE 178 SER 180 318 ILE 178 ALA 181 319 ILE 178 LEU 182 320 GLU 179 ALA 181 321 GLU 179 LEU 182 322 SER 180 LEU 182 323 SER 180 THR 183 324 ALA 181 THR 183 325 ALA 181 ALA 184 326 LEU 182 ALA 184 327 LEU 182 LEU 185 328 THR 183 LEU 185 329 THR 183 GLU 186 330 THR 183 THR 187 331 ALA 184 GLU 186 332 ALA 184 THR 187 333 ALA 184 ALA 188 334 LEU 185 THR 187 335 LEU 185 ALA 188 336 GLU 186 ALA 188 337 GLU 186 LEU 189 338 THR 187 LEU 189 339 THR 187 LYS 190 340 ALA 188 LYS 190 341 LEU 189 GLY 191 342 GLY 191 ASP 193 343 GLU 192 LYS 194 344 ASP 193 ALA 195 345 ASP 193 ALA 196 346 LYS 194 ALA 196 347 LYS 194 ILE 197 348 LYS 194 GLU 198 349 ALA 195 ILE 197 350 ALA 195 GLU 198 351 ALA 195 ALA 199 352 ALA 196 GLU 198 353 ALA 196 ALA 199 354 ALA 196 LYS 200 355 ILE 197 ALA 199 356 ILE 197 LYS 200 357 ILE 197 MET 201 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 MET 201 GLU 203 365 MET 201 LEU 204 366 MET 201 ALA 205 367 GLN 202 LEU 204 368 GLN 202 ALA 205 369 GLN 202 GLN 206 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 ALA 205 SER 208 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.070577080147 VDW energy between peptide-group centers: -392.015052652902 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.45906 2 VAL 7 ASN 28 -0.58416 3 VAL 7 THR 29 -0.58256 4 PRO 9 LYS 27 -0.37028 5 LEU 10 ALA 26 -0.40501 6 LEU 10 GLN 55 -0.50664 7 LEU 10 GLY 56 -0.31176 8 SER 11 ILE 25 -0.74926 9 SER 11 GLN 55 -0.82606 10 LEU 12 THR 23 -0.48821 11 LEU 12 LEU 24 -0.42046 12 LEU 12 LEU 54 -0.65133 13 GLY 13 MET 21 -0.33781 14 GLY 13 THR 22 -0.42643 15 GLY 13 VAL 53 -0.57104 16 ILE 14 MET 21 -0.42997 17 GLU 15 GLY 19 -0.47183 18 GLU 15 VAL 20 -0.91392 19 THR 16 GLY 18 -1.27942 20 GLY 19 ARG 60 -0.64459 21 VAL 20 LYS 59 -0.42685 22 VAL 20 ARG 60 -0.55307 23 ALA 26 ASN 28 -0.51953 24 PRO 32 ILE 91 -0.36010 25 THR 33 ASP 90 -0.46822 26 LYS 34 THR 88 -0.32662 27 LYS 34 PHE 89 -0.47887 28 HIS 35 THR 88 -0.45124 29 SER 36 VAL 87 -0.38328 30 PHE 39 ARG 219 -0.70912 31 SER 40 LEU 220 -0.32969 32 THR 41 ARG 80 -0.31048 33 THR 41 LEU 220 -0.31834 34 GLU 43 ASN 45 -0.77420 35 GLU 43 PRO 79 -0.48955 36 SER 47 ASP 73 -0.33465 37 SER 47 GLY 74 -0.34794 38 ALA 48 LEU 72 -0.48646 39 VAL 49 THR 223 -0.78015 40 SER 50 PHE 70 -0.82823 41 ILE 51 GLN 69 -1.06649 42 HIS 52 GLY 68 -0.60673 43 VAL 53 SER 66 -0.83765 44 LEU 54 ASN 64 -0.32817 45 LEU 54 LYS 65 -0.53874 46 GLN 55 ASN 64 -0.30725 47 ARG 60 ALA 62 -0.88667 48 ALA 61 ASP 63 -0.92796 49 ILE 85 ALA 101 -0.42534 50 GLU 86 ALA 101 -0.33168 51 PHE 89 HIS 98 -0.40267 52 ASP 90 LEU 97 -0.59708 53 ILE 91 GLY 95 -0.43239 54 ILE 91 ILE 96 -0.45146 55 ASP 92 ASP 94 -0.78985 56 GLY 95 LYS 115 -0.31564 57 ILE 96 ILE 114 -0.35039 58 LEU 97 THR 113 -0.59775 59 HIS 98 ILE 112 -0.61991 60 VAL 99 LYS 111 -0.49352 61 SER 100 GLU 109 -0.35891 62 SER 100 GLN 110 -0.54122 63 LYS 102 GLY 107 -0.44508 64 ASP 103 ASN 105 -0.72836 65 LYS 115 SER 117 -0.92903 66 LEU 120 GLU 124 -0.43258 67 ASN 121 ASP 123 -1.06696 68 ASN 121 GLU 124 -0.58602 69 GLU 122 GLU 124 -1.40220 70 GLU 122 ILE 125 -0.58034 71 ASP 123 ILE 125 -1.24916 72 ASP 123 GLN 126 -0.56622 73 GLU 124 GLN 126 -1.60961 74 GLU 124 LYS 127 -0.68554 75 ILE 125 LYS 127 -1.37931 76 ILE 125 MET 128 -0.40119 77 GLN 126 MET 128 -1.12750 78 GLN 126 VAL 129 -0.61629 79 LYS 127 VAL 129 -1.51417 80 LYS 127 ARG 130 -0.47952 81 MET 128 ARG 130 -0.75264 82 MET 128 ASP 131 -0.40734 83 VAL 129 ASP 131 -1.03338 84 ARG 130 ALA 132 -0.60495 85 ARG 130 GLU 133 -0.31920 86 ASP 131 GLU 133 -1.47124 87 ASP 131 ALA 134 -0.46146 88 ALA 132 ALA 134 -0.92811 89 ALA 132 ASN 135 -0.53518 90 GLU 133 ASN 135 -1.21645 91 ASN 135 GLU 137 -1.44561 92 ASN 135 ALA 138 -0.56669 93 ALA 136 ALA 138 -1.04286 94 ALA 136 ASP 139 -0.49476 95 GLU 137 ASP 139 -1.49646 96 GLU 137 ARG 140 -0.51084 97 ALA 138 ARG 140 -1.13731 98 ALA 138 LYS 141 -0.55644 99 ASP 139 LYS 141 -1.21068 100 ASP 139 PHE 142 -0.48008 101 ARG 140 PHE 142 -0.87313 102 ARG 140 GLU 143 -0.55807 103 LYS 141 GLU 143 -1.64135 104 LYS 141 GLU 144 -0.41255 105 PHE 142 GLU 144 -0.78341 106 PHE 142 LEU 145 -0.35407 107 GLU 143 LEU 145 -1.33844 108 GLU 143 VAL 146 -0.37802 109 GLU 144 VAL 146 -0.75950 110 GLU 144 GLN 147 -0.35618 111 LEU 145 GLN 147 -1.06908 112 LEU 145 THR 148 -0.39082 113 VAL 146 THR 148 -0.71463 114 VAL 146 ARG 149 -0.43923 115 GLN 147 ARG 149 -1.17570 116 GLN 147 ASN 150 -0.42668 117 THR 148 ASN 150 -0.89428 118 THR 148 GLN 151 -0.32250 119 ARG 149 GLN 151 -1.37521 120 ARG 149 GLY 152 -0.45663 121 ASN 150 GLY 152 -1.04517 122 ASN 150 ASP 153 -0.37376 123 GLN 151 ASP 153 -1.17471 124 GLN 151 HIS 154 -0.60675 125 GLY 152 HIS 154 -1.78291 126 GLY 152 LEU 155 -0.85152 127 ASP 153 LEU 155 -1.41813 128 ASP 153 LEU 156 -0.63601 129 HIS 154 LEU 156 -1.11962 130 HIS 154 HIS 157 -0.56920 131 LEU 155 HIS 157 -1.01957 132 LEU 155 SER 158 -0.46770 133 LEU 156 SER 158 -0.86512 134 LEU 156 THR 159 -0.46132 135 HIS 157 THR 159 -0.93277 136 SER 158 ARG 160 -0.60050 137 SER 158 LYS 161 -0.43187 138 THR 159 LYS 161 -1.42281 139 THR 159 GLN 162 -0.37449 140 ARG 160 GLN 162 -0.58140 141 LYS 161 VAL 163 -1.20120 142 LYS 161 GLU 164 -0.43390 143 GLN 162 GLU 164 -0.97863 144 GLN 162 GLU 165 -0.38874 145 VAL 163 GLU 165 -1.25953 146 VAL 163 ALA 166 -0.42157 147 GLU 164 ALA 166 -1.10413 148 ALA 166 ASP 168 -0.95502 149 ALA 166 LYS 169 -0.47304 150 GLY 167 LYS 169 -0.68307 151 PRO 171 ASP 173 -1.22370 152 PRO 171 ASP 174 -0.63172 153 ALA 172 ASP 174 -1.33416 154 ALA 172 LYS 175 -0.46802 155 ASP 173 LYS 175 -0.87860 156 ASP 173 THR 176 -0.30323 157 ASP 174 THR 176 -0.85669 158 ASP 174 ALA 177 -0.34665 159 LYS 175 ALA 177 -0.92977 160 LYS 175 ILE 178 -0.43675 161 THR 176 ILE 178 -1.00233 162 THR 176 GLU 179 -0.37482 163 ALA 177 GLU 179 -0.94995 164 ALA 177 SER 180 -0.47345 165 ILE 178 SER 180 -1.28132 166 ILE 178 ALA 181 -0.60376 167 GLU 179 ALA 181 -1.16699 168 GLU 179 LEU 182 -0.46414 169 SER 180 LEU 182 -1.09764 170 SER 180 THR 183 -0.43815 171 ALA 181 THR 183 -1.07963 172 ALA 181 ALA 184 -0.47756 173 LEU 182 ALA 184 -1.12547 174 LEU 182 LEU 185 -0.46589 175 THR 183 LEU 185 -1.08185 176 THR 183 GLU 186 -0.43440 177 ALA 184 GLU 186 -1.14091 178 ALA 184 THR 187 -0.62372 179 LEU 185 THR 187 -1.45678 180 LEU 185 ALA 188 -0.62771 181 GLU 186 ALA 188 -1.18531 182 GLU 186 LEU 189 -0.38636 183 THR 187 LEU 189 -1.03860 184 ALA 188 LYS 190 -0.68375 185 ASP 193 ALA 195 -0.99701 186 ASP 193 ALA 196 -0.40952 187 LYS 194 ALA 196 -1.24778 188 LYS 194 ILE 197 -0.61643 189 ALA 195 ILE 197 -1.34340 190 ALA 195 GLU 198 -0.77917 191 ALA 196 GLU 198 -1.31360 192 ALA 196 ALA 199 -0.51219 193 ILE 197 ALA 199 -0.96558 194 ILE 197 LYS 200 -0.53144 195 GLU 198 LYS 200 -1.29445 196 GLU 198 MET 201 -0.41578 197 ALA 199 MET 201 -0.86053 198 ALA 199 GLN 202 -0.37801 199 LYS 200 GLN 202 -1.35856 200 LYS 200 GLU 203 -0.48846 201 MET 201 GLU 203 -1.20277 202 MET 201 LEU 204 -0.56599 203 GLN 202 LEU 204 -1.69469 204 GLN 202 ALA 205 -0.84892 205 GLU 203 ALA 205 -1.46633 206 GLU 203 GLN 206 -0.40338 207 LEU 204 GLN 206 -0.91603 208 LEU 204 VAL 207 -0.34937 209 ALA 205 VAL 207 -0.64705 210 SER 208 LYS 210 -0.93416 211 SER 208 LEU 211 -0.42516 212 GLN 209 LEU 211 -0.97566 213 GLN 209 MET 212 -0.40023 214 LYS 210 MET 212 -1.25330 215 LYS 210 GLU 213 -0.53184 216 LEU 211 GLU 213 -1.34799 217 LEU 211 ILE 214 -0.75835 218 MET 212 ILE 214 -1.37248 219 MET 212 ALA 215 -0.59772 220 GLU 213 ALA 215 -0.98673 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.45906 2 VAL 7 ASN 28 -0.58416 3 PRO 9 LYS 27 -0.37028 4 LEU 10 ALA 26 -0.40501 5 LEU 10 GLY 56 -0.31176 6 SER 11 ILE 25 -0.74926 7 SER 11 GLN 55 -0.82606 8 LEU 12 THR 23 -0.48821 9 LEU 12 LEU 54 -0.65133 10 GLY 13 THR 22 -0.42643 11 GLY 13 VAL 53 -0.57104 12 ILE 14 MET 21 -0.42997 13 GLU 15 VAL 20 -0.91392 14 THR 16 GLY 18 -1.27942 15 GLY 19 ARG 60 -0.64459 16 VAL 20 LYS 59 -0.42685 17 ALA 26 ASN 28 -0.51953 18 PRO 32 ILE 91 -0.36010 19 THR 33 ASP 90 -0.46822 20 LYS 34 PHE 89 -0.47887 21 HIS 35 THR 88 -0.45124 22 SER 36 VAL 87 -0.38328 23 PHE 39 ARG 219 -0.70912 24 SER 40 LEU 220 -0.32969 25 THR 41 ARG 80 -0.31048 26 GLU 43 ASN 45 -0.77420 27 GLU 43 PRO 79 -0.48955 28 SER 47 GLY 74 -0.34794 29 ALA 48 LEU 72 -0.48646 30 VAL 49 THR 223 -0.78015 31 SER 50 PHE 70 -0.82823 32 ILE 51 GLN 69 -1.06649 33 HIS 52 GLY 68 -0.60673 34 VAL 53 SER 66 -0.83765 35 LEU 54 LYS 65 -0.53874 36 GLN 55 ASN 64 -0.30725 37 ARG 60 ALA 62 -0.88667 38 ALA 61 ASP 63 -0.92796 39 ILE 85 ALA 101 -0.42534 40 PHE 89 HIS 98 -0.40267 41 ASP 90 LEU 97 -0.59708 42 ILE 91 ILE 96 -0.45146 43 ASP 92 ASP 94 -0.78985 44 GLY 95 LYS 115 -0.31564 45 ILE 96 ILE 114 -0.35039 46 LEU 97 THR 113 -0.59775 47 HIS 98 ILE 112 -0.61991 48 VAL 99 LYS 111 -0.49352 49 SER 100 GLN 110 -0.54122 50 LYS 102 GLY 107 -0.44508 51 ASP 103 ASN 105 -0.72836 52 LYS 115 SER 117 -0.92903 53 LEU 120 GLU 124 -0.43258 54 ASN 121 ASP 123 -1.06696 55 ASN 121 GLU 124 -0.58602 56 GLU 122 GLU 124 -1.40220 57 GLU 122 ILE 125 -0.58034 58 ASP 123 ILE 125 -1.24916 59 ASP 123 GLN 126 -0.56622 60 GLU 124 GLN 126 -1.60961 61 GLU 124 LYS 127 -0.68554 62 ILE 125 LYS 127 -1.37931 63 ILE 125 MET 128 -0.40119 64 GLN 126 MET 128 -1.12750 65 GLN 126 VAL 129 -0.61629 66 LYS 127 VAL 129 -1.51417 67 LYS 127 ARG 130 -0.47952 68 MET 128 ARG 130 -0.75264 69 MET 128 ASP 131 -0.40734 70 VAL 129 ASP 131 -1.03338 71 ARG 130 ALA 132 -0.60495 72 ARG 130 GLU 133 -0.31920 73 ASP 131 GLU 133 -1.47124 74 ASP 131 ALA 134 -0.46146 75 ALA 132 ALA 134 -0.92811 76 ALA 132 ASN 135 -0.53518 77 GLU 133 ASN 135 -1.21645 78 ASN 135 GLU 137 -1.44561 79 ASN 135 ALA 138 -0.56669 80 ALA 136 ALA 138 -1.04286 81 ALA 136 ASP 139 -0.49476 82 GLU 137 ASP 139 -1.49646 83 GLU 137 ARG 140 -0.51084 84 ALA 138 ARG 140 -1.13731 85 ALA 138 LYS 141 -0.55644 86 ASP 139 LYS 141 -1.21068 87 ASP 139 PHE 142 -0.48008 88 ARG 140 PHE 142 -0.87313 89 ARG 140 GLU 143 -0.55807 90 LYS 141 GLU 143 -1.64135 91 LYS 141 GLU 144 -0.41255 92 PHE 142 GLU 144 -0.78341 93 PHE 142 LEU 145 -0.35407 94 GLU 143 LEU 145 -1.33844 95 GLU 143 VAL 146 -0.37802 96 GLU 144 VAL 146 -0.75950 97 GLU 144 GLN 147 -0.35618 98 LEU 145 GLN 147 -1.06908 99 LEU 145 THR 148 -0.39082 100 VAL 146 THR 148 -0.71463 101 VAL 146 ARG 149 -0.43923 102 GLN 147 ARG 149 -1.17570 103 GLN 147 ASN 150 -0.42668 104 THR 148 ASN 150 -0.89428 105 THR 148 GLN 151 -0.32250 106 ARG 149 GLN 151 -1.37521 107 ARG 149 GLY 152 -0.45663 108 ASN 150 GLY 152 -1.04517 109 ASN 150 ASP 153 -0.37376 110 GLN 151 ASP 153 -1.17471 111 GLN 151 HIS 154 -0.60675 112 GLY 152 HIS 154 -1.78291 113 GLY 152 LEU 155 -0.85152 114 ASP 153 LEU 155 -1.41813 115 ASP 153 LEU 156 -0.63601 116 HIS 154 LEU 156 -1.11962 117 HIS 154 HIS 157 -0.56920 118 LEU 155 HIS 157 -1.01957 119 LEU 155 SER 158 -0.46770 120 LEU 156 SER 158 -0.86512 121 LEU 156 THR 159 -0.46132 122 HIS 157 THR 159 -0.93277 123 SER 158 ARG 160 -0.60050 124 SER 158 LYS 161 -0.43187 125 THR 159 LYS 161 -1.42281 126 THR 159 GLN 162 -0.37449 127 ARG 160 GLN 162 -0.58140 128 LYS 161 VAL 163 -1.20120 129 LYS 161 GLU 164 -0.43390 130 GLN 162 GLU 164 -0.97863 131 GLN 162 GLU 165 -0.38874 132 VAL 163 GLU 165 -1.25953 133 VAL 163 ALA 166 -0.42157 134 GLU 164 ALA 166 -1.10413 135 ALA 166 ASP 168 -0.95502 136 ALA 166 LYS 169 -0.47304 137 GLY 167 LYS 169 -0.68307 138 PRO 171 ASP 173 -1.22370 139 PRO 171 ASP 174 -0.63172 140 ALA 172 ASP 174 -1.33416 141 ALA 172 LYS 175 -0.46802 142 ASP 173 LYS 175 -0.87860 143 ASP 173 THR 176 -0.30323 144 ASP 174 THR 176 -0.85669 145 ASP 174 ALA 177 -0.34665 146 LYS 175 ALA 177 -0.92977 147 LYS 175 ILE 178 -0.43675 148 THR 176 ILE 178 -1.00233 149 THR 176 GLU 179 -0.37482 150 ALA 177 GLU 179 -0.94995 151 ALA 177 SER 180 -0.47345 152 ILE 178 SER 180 -1.28132 153 ILE 178 ALA 181 -0.60376 154 GLU 179 ALA 181 -1.16699 155 GLU 179 LEU 182 -0.46414 156 SER 180 LEU 182 -1.09764 157 SER 180 THR 183 -0.43815 158 ALA 181 THR 183 -1.07963 159 ALA 181 ALA 184 -0.47756 160 LEU 182 ALA 184 -1.12547 161 LEU 182 LEU 185 -0.46589 162 THR 183 LEU 185 -1.08185 163 THR 183 GLU 186 -0.43440 164 ALA 184 GLU 186 -1.14091 165 ALA 184 THR 187 -0.62372 166 LEU 185 THR 187 -1.45678 167 LEU 185 ALA 188 -0.62771 168 GLU 186 ALA 188 -1.18531 169 GLU 186 LEU 189 -0.38636 170 THR 187 LEU 189 -1.03860 171 ALA 188 LYS 190 -0.68375 172 ASP 193 ALA 195 -0.99701 173 ASP 193 ALA 196 -0.40952 174 LYS 194 ALA 196 -1.24778 175 LYS 194 ILE 197 -0.61643 176 ALA 195 ILE 197 -1.34340 177 ALA 195 GLU 198 -0.77917 178 ALA 196 GLU 198 -1.31360 179 ALA 196 ALA 199 -0.51219 180 ILE 197 ALA 199 -0.96558 181 ILE 197 LYS 200 -0.53144 182 GLU 198 LYS 200 -1.29445 183 GLU 198 MET 201 -0.41578 184 ALA 199 MET 201 -0.86053 185 ALA 199 GLN 202 -0.37801 186 LYS 200 GLN 202 -1.35856 187 LYS 200 GLU 203 -0.48846 188 MET 201 GLU 203 -1.20277 189 MET 201 LEU 204 -0.56599 190 GLN 202 LEU 204 -1.69469 191 GLN 202 ALA 205 -0.84892 192 GLU 203 ALA 205 -1.46633 193 GLU 203 GLN 206 -0.40338 194 LEU 204 GLN 206 -0.91603 195 LEU 204 VAL 207 -0.34937 196 ALA 205 VAL 207 -0.64705 197 SER 208 LYS 210 -0.93416 198 SER 208 LEU 211 -0.42516 199 GLN 209 LEU 211 -0.97566 200 GLN 209 MET 212 -0.40023 201 LYS 210 MET 212 -1.25330 202 LYS 210 GLU 213 -0.53184 203 LEU 211 GLU 213 -1.34799 204 LEU 211 ILE 214 -0.75835 205 MET 212 ILE 214 -1.37248 206 MET 212 ALA 215 -0.59772 207 GLU 213 ALA 215 -0.98673 Helix 1 121 132 Helix 2 135 160 Helix 3 171 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 133 helix 136 161 helix 172 191 helix 194 209 helix 210 216 roznica 0.366379053946607 1 roznica 0.366101497755658 1 roznica 0.365830327715117 1 roznica 0.365565657194791 1 roznica 0.365307585777562 1 roznica 0.365056199573357 1 roznica 0.364811571623060 1 roznica 0.364573762414948 1 roznica 0.364342820483197 1 roznica 0.364118783106557 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 ASP 94 ILE 96 162 GLY 95 LYS 115 163 ILE 96 THR 113 164 ILE 96 ILE 114 165 ILE 96 LYS 115 166 LEU 97 ILE 112 167 LEU 97 THR 113 168 HIS 98 LYS 111 169 HIS 98 ILE 112 170 HIS 98 THR 113 171 VAL 99 GLN 110 172 VAL 99 LYS 111 173 SER 100 GLU 109 174 SER 100 GLN 110 175 ALA 101 LYS 108 176 ALA 101 GLU 109 177 LYS 102 LYS 104 178 LYS 102 SER 106 179 LYS 102 GLY 107 180 LYS 102 LYS 108 181 ASP 103 ASN 105 182 ASP 103 SER 106 183 LYS 104 SER 106 184 ASN 105 GLY 107 185 ILE 114 ALA 116 186 LYS 115 SER 117 187 ALA 116 SER 118 188 LEU 120 GLU 122 189 LEU 120 ASP 123 190 LEU 120 GLU 124 191 ASN 121 ASP 123 192 ASN 121 GLU 124 193 ASN 121 ILE 125 194 GLU 122 GLU 124 195 GLU 122 ILE 125 196 GLU 122 GLN 126 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 174 300 PRO 171 ASP 173 301 PRO 171 ASP 174 302 PRO 171 LYS 175 303 ALA 172 ASP 174 304 ALA 172 LYS 175 305 ASP 173 LYS 175 306 ASP 173 THR 176 307 ASP 174 THR 176 308 ASP 174 ALA 177 309 LYS 175 ALA 177 310 LYS 175 ILE 178 311 THR 176 ILE 178 312 THR 176 GLU 179 313 ALA 177 GLU 179 314 ALA 177 SER 180 315 ALA 177 ALA 181 316 ILE 178 SER 180 317 ILE 178 ALA 181 318 ILE 178 LEU 182 319 GLU 179 ALA 181 320 GLU 179 LEU 182 321 SER 180 LEU 182 322 SER 180 THR 183 323 ALA 181 THR 183 324 ALA 181 ALA 184 325 LEU 182 ALA 184 326 LEU 182 LEU 185 327 THR 183 LEU 185 328 THR 183 GLU 186 329 THR 183 THR 187 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ALA 196 LYS 200 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 ILE 197 MET 201 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLN 202 GLN 206 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.988695238443 VDW energy between peptide-group centers: -392.232954280826 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.45140 2 VAL 7 ASN 28 -0.58386 3 VAL 7 THR 29 -0.57772 4 PRO 9 LYS 27 -0.37010 5 LEU 10 ALA 26 -0.40120 6 LEU 10 GLN 55 -0.50481 7 LEU 10 GLY 56 -0.31239 8 SER 11 ILE 25 -0.75175 9 SER 11 GLN 55 -0.82278 10 LEU 12 THR 23 -0.48838 11 LEU 12 LEU 24 -0.42153 12 LEU 12 LEU 54 -0.64730 13 GLY 13 MET 21 -0.33787 14 GLY 13 THR 22 -0.42833 15 GLY 13 VAL 53 -0.57466 16 ILE 14 MET 21 -0.43155 17 GLU 15 GLY 19 -0.47013 18 GLU 15 VAL 20 -0.92746 19 THR 16 GLY 18 -1.26469 20 GLY 19 ARG 60 -0.64050 21 VAL 20 LYS 59 -0.42238 22 VAL 20 ARG 60 -0.54930 23 ALA 26 ASN 28 -0.51738 24 PRO 32 ILE 91 -0.35915 25 THR 33 ASP 90 -0.46753 26 LYS 34 THR 88 -0.32710 27 LYS 34 PHE 89 -0.48422 28 HIS 35 THR 88 -0.45248 29 SER 36 VAL 87 -0.37977 30 PHE 39 ARG 219 -0.69938 31 SER 40 LEU 220 -0.33155 32 THR 41 ARG 80 -0.31122 33 THR 41 LEU 220 -0.31483 34 GLU 43 ASN 45 -0.78432 35 GLU 43 PRO 79 -0.46839 36 SER 47 ASP 73 -0.33606 37 SER 47 GLY 74 -0.34397 38 ALA 48 LEU 72 -0.48909 39 VAL 49 THR 223 -0.77215 40 SER 50 PHE 70 -0.83781 41 ILE 51 GLN 69 -1.07140 42 HIS 52 GLY 68 -0.60159 43 VAL 53 SER 66 -0.83447 44 LEU 54 ASN 64 -0.32903 45 LEU 54 LYS 65 -0.53723 46 GLN 55 ASN 64 -0.30688 47 ARG 60 ALA 62 -0.88073 48 ALA 61 ASP 63 -0.92965 49 ILE 85 ALA 101 -0.42380 50 GLU 86 ALA 101 -0.33086 51 PHE 89 HIS 98 -0.40003 52 ASP 90 LEU 97 -0.59715 53 ILE 91 GLY 95 -0.43121 54 ILE 91 ILE 96 -0.45113 55 ASP 92 ASP 94 -0.78463 56 GLY 95 LYS 115 -0.31875 57 ILE 96 ILE 114 -0.35150 58 LEU 97 THR 113 -0.59697 59 HIS 98 ILE 112 -0.62086 60 VAL 99 LYS 111 -0.49607 61 SER 100 GLU 109 -0.35559 62 SER 100 GLN 110 -0.53573 63 LYS 102 GLY 107 -0.44252 64 ASP 103 ASN 105 -0.72904 65 LYS 115 SER 117 -0.93670 66 LEU 120 GLU 124 -0.42927 67 ASN 121 ASP 123 -1.05703 68 ASN 121 GLU 124 -0.57013 69 GLU 122 GLU 124 -1.35669 70 GLU 122 ILE 125 -0.57972 71 ASP 123 ILE 125 -1.28854 72 ASP 123 GLN 126 -0.57964 73 GLU 124 GLN 126 -1.63097 74 GLU 124 LYS 127 -0.68794 75 ILE 125 LYS 127 -1.34373 76 ILE 125 MET 128 -0.39709 77 GLN 126 MET 128 -1.11681 78 GLN 126 VAL 129 -0.60789 79 LYS 127 VAL 129 -1.49849 80 LYS 127 ARG 130 -0.48027 81 MET 128 ARG 130 -0.76014 82 MET 128 ASP 131 -0.41112 83 VAL 129 ASP 131 -1.03090 84 ARG 130 ALA 132 -0.62365 85 ARG 130 GLU 133 -0.32718 86 ASP 131 GLU 133 -1.46946 87 ASP 131 ALA 134 -0.46090 88 ALA 132 ALA 134 -0.92223 89 ALA 132 ASN 135 -0.51998 90 GLU 133 ASN 135 -1.17267 91 ASN 135 GLU 137 -1.46505 92 ASN 135 ALA 138 -0.57386 93 ALA 136 ALA 138 -1.03838 94 ALA 136 ASP 139 -0.48843 95 GLU 137 ASP 139 -1.45218 96 GLU 137 ARG 140 -0.49812 97 ALA 138 ARG 140 -1.12687 98 ALA 138 LYS 141 -0.55091 99 ASP 139 LYS 141 -1.21654 100 ASP 139 PHE 142 -0.49482 101 ARG 140 PHE 142 -0.89654 102 ARG 140 GLU 143 -0.56908 103 LYS 141 GLU 143 -1.65495 104 LYS 141 GLU 144 -0.41179 105 PHE 142 GLU 144 -0.77748 106 PHE 142 LEU 145 -0.35008 107 GLU 143 LEU 145 -1.30840 108 GLU 143 VAL 146 -0.37253 109 GLU 144 VAL 146 -0.76743 110 GLU 144 GLN 147 -0.35654 111 LEU 145 GLN 147 -1.07234 112 LEU 145 THR 148 -0.39894 113 VAL 146 THR 148 -0.72709 114 VAL 146 ARG 149 -0.44292 115 GLN 147 ARG 149 -1.18226 116 GLN 147 ASN 150 -0.42329 117 THR 148 ASN 150 -0.88260 118 THR 148 GLN 151 -0.31874 119 ARG 149 GLN 151 -1.34120 120 ARG 149 GLY 152 -0.45021 121 ASN 150 GLY 152 -1.05492 122 ASN 150 ASP 153 -0.37985 123 GLN 151 ASP 153 -1.19387 124 GLN 151 HIS 154 -0.61270 125 GLY 152 HIS 154 -1.78713 126 GLY 152 LEU 155 -0.85328 127 ASP 153 LEU 155 -1.42276 128 ASP 153 LEU 156 -0.63455 129 HIS 154 LEU 156 -1.12277 130 HIS 154 HIS 157 -0.57051 131 LEU 155 HIS 157 -1.02888 132 LEU 155 SER 158 -0.47044 133 LEU 156 SER 158 -0.86634 134 LEU 156 THR 159 -0.45944 135 HIS 157 THR 159 -0.93566 136 SER 158 ARG 160 -0.61361 137 SER 158 LYS 161 -0.43836 138 THR 159 LYS 161 -1.42232 139 THR 159 GLN 162 -0.37645 140 ARG 160 GLN 162 -0.58679 141 LYS 161 VAL 163 -1.17731 142 LYS 161 GLU 164 -0.43365 143 GLN 162 GLU 164 -0.99469 144 GLN 162 GLU 165 -0.39463 145 VAL 163 GLU 165 -1.27025 146 VAL 163 ALA 166 -0.42328 147 GLU 164 ALA 166 -1.08398 148 ALA 166 ASP 168 -0.93913 149 ALA 166 LYS 169 -0.47108 150 GLY 167 LYS 169 -0.68442 151 PRO 171 ASP 173 -1.22302 152 PRO 171 ASP 174 -0.63444 153 ALA 172 ASP 174 -1.34037 154 ALA 172 LYS 175 -0.46986 155 ASP 173 LYS 175 -0.87908 156 ASP 173 THR 176 -0.30424 157 ASP 174 THR 176 -0.85970 158 ASP 174 ALA 177 -0.34819 159 LYS 175 ALA 177 -0.93794 160 LYS 175 ILE 178 -0.43784 161 THR 176 ILE 178 -1.00260 162 THR 176 GLU 179 -0.37594 163 ALA 177 GLU 179 -0.95465 164 ALA 177 SER 180 -0.47211 165 ILE 178 SER 180 -1.27479 166 ILE 178 ALA 181 -0.60354 167 GLU 179 ALA 181 -1.17048 168 GLU 179 LEU 182 -0.46396 169 SER 180 LEU 182 -1.08670 170 SER 180 THR 183 -0.43775 171 ALA 181 THR 183 -1.08319 172 ALA 181 ALA 184 -0.47905 173 LEU 182 ALA 184 -1.12749 174 LEU 182 LEU 185 -0.46427 175 THR 183 LEU 185 -1.07420 176 THR 183 GLU 186 -0.43442 177 ALA 184 GLU 186 -1.15044 178 ALA 184 THR 187 -0.62759 179 LEU 185 THR 187 -1.46575 180 LEU 185 ALA 188 -0.63582 181 GLU 186 ALA 188 -1.19655 182 GLU 186 LEU 189 -0.38730 183 THR 187 LEU 189 -1.03584 184 ALA 188 LYS 190 -0.68063 185 ASP 193 ALA 195 -0.99574 186 ASP 193 ALA 196 -0.41137 187 LYS 194 ALA 196 -1.25960 188 LYS 194 ILE 197 -0.61758 189 ALA 195 ILE 197 -1.33613 190 ALA 195 GLU 198 -0.77677 191 ALA 196 GLU 198 -1.30734 192 ALA 196 ALA 199 -0.51657 193 ILE 197 ALA 199 -0.97517 194 ILE 197 LYS 200 -0.53600 195 GLU 198 LYS 200 -1.29486 196 GLU 198 MET 201 -0.41672 197 ALA 199 MET 201 -0.85767 198 ALA 199 GLN 202 -0.37652 199 LYS 200 GLN 202 -1.35417 200 LYS 200 GLU 203 -0.48723 201 MET 201 GLU 203 -1.20445 202 MET 201 LEU 204 -0.56588 203 GLN 202 LEU 204 -1.69294 204 GLN 202 ALA 205 -0.84704 205 GLU 203 ALA 205 -1.45292 206 GLU 203 GLN 206 -0.40373 207 LEU 204 GLN 206 -0.91881 208 LEU 204 VAL 207 -0.34876 209 ALA 205 VAL 207 -0.64587 210 SER 208 LYS 210 -0.93902 211 SER 208 LEU 211 -0.43076 212 GLN 209 LEU 211 -0.98045 213 GLN 209 MET 212 -0.40312 214 LYS 210 MET 212 -1.26328 215 LYS 210 GLU 213 -0.53192 216 LEU 211 GLU 213 -1.33874 217 LEU 211 ILE 214 -0.75842 218 MET 212 ILE 214 -1.37879 219 MET 212 ALA 215 -0.59444 220 GLU 213 ALA 215 -0.98586 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.45140 2 VAL 7 ASN 28 -0.58386 3 PRO 9 LYS 27 -0.37010 4 LEU 10 ALA 26 -0.40120 5 LEU 10 GLY 56 -0.31239 6 SER 11 ILE 25 -0.75175 7 SER 11 GLN 55 -0.82278 8 LEU 12 THR 23 -0.48838 9 LEU 12 LEU 54 -0.64730 10 GLY 13 THR 22 -0.42833 11 GLY 13 VAL 53 -0.57466 12 ILE 14 MET 21 -0.43155 13 GLU 15 VAL 20 -0.92746 14 THR 16 GLY 18 -1.26469 15 GLY 19 ARG 60 -0.64050 16 VAL 20 LYS 59 -0.42238 17 ALA 26 ASN 28 -0.51738 18 PRO 32 ILE 91 -0.35915 19 THR 33 ASP 90 -0.46753 20 LYS 34 PHE 89 -0.48422 21 HIS 35 THR 88 -0.45248 22 SER 36 VAL 87 -0.37977 23 PHE 39 ARG 219 -0.69938 24 SER 40 LEU 220 -0.33155 25 THR 41 ARG 80 -0.31122 26 GLU 43 ASN 45 -0.78432 27 GLU 43 PRO 79 -0.46839 28 SER 47 GLY 74 -0.34397 29 ALA 48 LEU 72 -0.48909 30 VAL 49 THR 223 -0.77215 31 SER 50 PHE 70 -0.83781 32 ILE 51 GLN 69 -1.07140 33 HIS 52 GLY 68 -0.60159 34 VAL 53 SER 66 -0.83447 35 LEU 54 LYS 65 -0.53723 36 GLN 55 ASN 64 -0.30688 37 ARG 60 ALA 62 -0.88073 38 ALA 61 ASP 63 -0.92965 39 ILE 85 ALA 101 -0.42380 40 PHE 89 HIS 98 -0.40003 41 ASP 90 LEU 97 -0.59715 42 ILE 91 ILE 96 -0.45113 43 ASP 92 ASP 94 -0.78463 44 GLY 95 LYS 115 -0.31875 45 ILE 96 ILE 114 -0.35150 46 LEU 97 THR 113 -0.59697 47 HIS 98 ILE 112 -0.62086 48 VAL 99 LYS 111 -0.49607 49 SER 100 GLN 110 -0.53573 50 LYS 102 GLY 107 -0.44252 51 ASP 103 ASN 105 -0.72904 52 LYS 115 SER 117 -0.93670 53 LEU 120 GLU 124 -0.42927 54 ASN 121 ASP 123 -1.05703 55 ASN 121 GLU 124 -0.57013 56 GLU 122 GLU 124 -1.35669 57 GLU 122 ILE 125 -0.57972 58 ASP 123 ILE 125 -1.28854 59 ASP 123 GLN 126 -0.57964 60 GLU 124 GLN 126 -1.63097 61 GLU 124 LYS 127 -0.68794 62 ILE 125 LYS 127 -1.34373 63 ILE 125 MET 128 -0.39709 64 GLN 126 MET 128 -1.11681 65 GLN 126 VAL 129 -0.60789 66 LYS 127 VAL 129 -1.49849 67 LYS 127 ARG 130 -0.48027 68 MET 128 ARG 130 -0.76014 69 MET 128 ASP 131 -0.41112 70 VAL 129 ASP 131 -1.03090 71 ARG 130 ALA 132 -0.62365 72 ARG 130 GLU 133 -0.32718 73 ASP 131 GLU 133 -1.46946 74 ASP 131 ALA 134 -0.46090 75 ALA 132 ALA 134 -0.92223 76 ALA 132 ASN 135 -0.51998 77 GLU 133 ASN 135 -1.17267 78 ASN 135 GLU 137 -1.46505 79 ASN 135 ALA 138 -0.57386 80 ALA 136 ALA 138 -1.03838 81 ALA 136 ASP 139 -0.48843 82 GLU 137 ASP 139 -1.45218 83 GLU 137 ARG 140 -0.49812 84 ALA 138 ARG 140 -1.12687 85 ALA 138 LYS 141 -0.55091 86 ASP 139 LYS 141 -1.21654 87 ASP 139 PHE 142 -0.49482 88 ARG 140 PHE 142 -0.89654 89 ARG 140 GLU 143 -0.56908 90 LYS 141 GLU 143 -1.65495 91 LYS 141 GLU 144 -0.41179 92 PHE 142 GLU 144 -0.77748 93 PHE 142 LEU 145 -0.35008 94 GLU 143 LEU 145 -1.30840 95 GLU 143 VAL 146 -0.37253 96 GLU 144 VAL 146 -0.76743 97 GLU 144 GLN 147 -0.35654 98 LEU 145 GLN 147 -1.07234 99 LEU 145 THR 148 -0.39894 100 VAL 146 THR 148 -0.72709 101 VAL 146 ARG 149 -0.44292 102 GLN 147 ARG 149 -1.18226 103 GLN 147 ASN 150 -0.42329 104 THR 148 ASN 150 -0.88260 105 THR 148 GLN 151 -0.31874 106 ARG 149 GLN 151 -1.34120 107 ARG 149 GLY 152 -0.45021 108 ASN 150 GLY 152 -1.05492 109 ASN 150 ASP 153 -0.37985 110 GLN 151 ASP 153 -1.19387 111 GLN 151 HIS 154 -0.61270 112 GLY 152 HIS 154 -1.78713 113 GLY 152 LEU 155 -0.85328 114 ASP 153 LEU 155 -1.42276 115 ASP 153 LEU 156 -0.63455 116 HIS 154 LEU 156 -1.12277 117 HIS 154 HIS 157 -0.57051 118 LEU 155 HIS 157 -1.02888 119 LEU 155 SER 158 -0.47044 120 LEU 156 SER 158 -0.86634 121 LEU 156 THR 159 -0.45944 122 HIS 157 THR 159 -0.93566 123 SER 158 ARG 160 -0.61361 124 SER 158 LYS 161 -0.43836 125 THR 159 LYS 161 -1.42232 126 THR 159 GLN 162 -0.37645 127 ARG 160 GLN 162 -0.58679 128 LYS 161 VAL 163 -1.17731 129 LYS 161 GLU 164 -0.43365 130 GLN 162 GLU 164 -0.99469 131 GLN 162 GLU 165 -0.39463 132 VAL 163 GLU 165 -1.27025 133 VAL 163 ALA 166 -0.42328 134 GLU 164 ALA 166 -1.08398 135 ALA 166 ASP 168 -0.93913 136 ALA 166 LYS 169 -0.47108 137 GLY 167 LYS 169 -0.68442 138 PRO 171 ASP 173 -1.22302 139 PRO 171 ASP 174 -0.63444 140 ALA 172 ASP 174 -1.34037 141 ALA 172 LYS 175 -0.46986 142 ASP 173 LYS 175 -0.87908 143 ASP 173 THR 176 -0.30424 144 ASP 174 THR 176 -0.85970 145 ASP 174 ALA 177 -0.34819 146 LYS 175 ALA 177 -0.93794 147 LYS 175 ILE 178 -0.43784 148 THR 176 ILE 178 -1.00260 149 THR 176 GLU 179 -0.37594 150 ALA 177 GLU 179 -0.95465 151 ALA 177 SER 180 -0.47211 152 ILE 178 SER 180 -1.27479 153 ILE 178 ALA 181 -0.60354 154 GLU 179 ALA 181 -1.17048 155 GLU 179 LEU 182 -0.46396 156 SER 180 LEU 182 -1.08670 157 SER 180 THR 183 -0.43775 158 ALA 181 THR 183 -1.08319 159 ALA 181 ALA 184 -0.47905 160 LEU 182 ALA 184 -1.12749 161 LEU 182 LEU 185 -0.46427 162 THR 183 LEU 185 -1.07420 163 THR 183 GLU 186 -0.43442 164 ALA 184 GLU 186 -1.15044 165 ALA 184 THR 187 -0.62759 166 LEU 185 THR 187 -1.46575 167 LEU 185 ALA 188 -0.63582 168 GLU 186 ALA 188 -1.19655 169 GLU 186 LEU 189 -0.38730 170 THR 187 LEU 189 -1.03584 171 ALA 188 LYS 190 -0.68063 172 ASP 193 ALA 195 -0.99574 173 ASP 193 ALA 196 -0.41137 174 LYS 194 ALA 196 -1.25960 175 LYS 194 ILE 197 -0.61758 176 ALA 195 ILE 197 -1.33613 177 ALA 195 GLU 198 -0.77677 178 ALA 196 GLU 198 -1.30734 179 ALA 196 ALA 199 -0.51657 180 ILE 197 ALA 199 -0.97517 181 ILE 197 LYS 200 -0.53600 182 GLU 198 LYS 200 -1.29486 183 GLU 198 MET 201 -0.41672 184 ALA 199 MET 201 -0.85767 185 ALA 199 GLN 202 -0.37652 186 LYS 200 GLN 202 -1.35417 187 LYS 200 GLU 203 -0.48723 188 MET 201 GLU 203 -1.20445 189 MET 201 LEU 204 -0.56588 190 GLN 202 LEU 204 -1.69294 191 GLN 202 ALA 205 -0.84704 192 GLU 203 ALA 205 -1.45292 193 GLU 203 GLN 206 -0.40373 194 LEU 204 GLN 206 -0.91881 195 LEU 204 VAL 207 -0.34876 196 ALA 205 VAL 207 -0.64587 197 SER 208 LYS 210 -0.93902 198 SER 208 LEU 211 -0.43076 199 GLN 209 LEU 211 -0.98045 200 GLN 209 MET 212 -0.40312 201 LYS 210 MET 212 -1.26328 202 LYS 210 GLU 213 -0.53192 203 LEU 211 GLU 213 -1.33874 204 LEU 211 ILE 214 -0.75842 205 MET 212 ILE 214 -1.37879 206 MET 212 ALA 215 -0.59444 207 GLU 213 ALA 215 -0.98586 Helix 1 121 132 Helix 2 135 160 Helix 3 171 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 133 helix 136 161 helix 172 191 helix 194 209 helix 210 216 roznica 0.363901693731076 1 roznica 0.363691552825088 1 roznica 0.363488368877017 1 roznica 0.363292142731176 1 roznica 0.363102868668402 1 roznica 0.362920535548677 1 roznica 0.362745127999101 1 roznica 0.362576627627544 1 roznica 0.362415014294101 1 roznica 0.362260267353709 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 ASP 94 ILE 96 162 GLY 95 LYS 115 163 ILE 96 THR 113 164 ILE 96 ILE 114 165 ILE 96 LYS 115 166 LEU 97 ILE 112 167 LEU 97 THR 113 168 HIS 98 LYS 111 169 HIS 98 ILE 112 170 HIS 98 THR 113 171 VAL 99 GLN 110 172 VAL 99 LYS 111 173 SER 100 GLU 109 174 SER 100 GLN 110 175 ALA 101 LYS 108 176 ALA 101 GLU 109 177 LYS 102 LYS 104 178 LYS 102 SER 106 179 LYS 102 GLY 107 180 LYS 102 LYS 108 181 ASP 103 ASN 105 182 ASP 103 SER 106 183 LYS 104 SER 106 184 ASN 105 GLY 107 185 ILE 114 ALA 116 186 LYS 115 SER 117 187 ALA 116 SER 118 188 LEU 120 GLU 122 189 LEU 120 ASP 123 190 LEU 120 GLU 124 191 ASN 121 ASP 123 192 ASN 121 GLU 124 193 ASN 121 ILE 125 194 GLU 122 GLU 124 195 GLU 122 ILE 125 196 GLU 122 GLN 126 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 174 300 PRO 171 ASP 173 301 PRO 171 ASP 174 302 PRO 171 LYS 175 303 ALA 172 ASP 174 304 ALA 172 LYS 175 305 ASP 173 LYS 175 306 ASP 173 THR 176 307 ASP 174 THR 176 308 ASP 174 ALA 177 309 LYS 175 ALA 177 310 LYS 175 ILE 178 311 THR 176 ILE 178 312 THR 176 GLU 179 313 ALA 177 GLU 179 314 ALA 177 SER 180 315 ALA 177 ALA 181 316 ILE 178 SER 180 317 ILE 178 ALA 181 318 ILE 178 LEU 182 319 GLU 179 ALA 181 320 GLU 179 LEU 182 321 SER 180 LEU 182 322 SER 180 THR 183 323 ALA 181 THR 183 324 ALA 181 ALA 184 325 LEU 182 ALA 184 326 LEU 182 LEU 185 327 THR 183 LEU 185 328 THR 183 GLU 186 329 THR 183 THR 187 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ALA 196 LYS 200 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 ILE 197 MET 201 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLN 202 GLN 206 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.927926485787 VDW energy between peptide-group centers: -392.434240915430 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.44409 2 VAL 7 ASN 28 -0.58207 3 VAL 7 THR 29 -0.57301 4 PRO 9 LYS 27 -0.36949 5 LEU 10 ALA 26 -0.39782 6 LEU 10 GLN 55 -0.50220 7 LEU 10 GLY 56 -0.31212 8 SER 11 ILE 25 -0.75292 9 SER 11 GLN 55 -0.81940 10 LEU 12 THR 23 -0.48861 11 LEU 12 LEU 24 -0.42183 12 LEU 12 LEU 54 -0.64352 13 GLY 13 MET 21 -0.33949 14 GLY 13 THR 22 -0.43186 15 GLY 13 VAL 53 -0.57754 16 ILE 14 MET 21 -0.43434 17 GLU 15 GLY 19 -0.46731 18 GLU 15 VAL 20 -0.93840 19 THR 16 GLY 18 -1.24478 20 GLY 19 ARG 60 -0.63681 21 VAL 20 LYS 59 -0.41948 22 VAL 20 ARG 60 -0.54657 23 ALA 26 ASN 28 -0.51521 24 PRO 32 ILE 91 -0.35778 25 THR 33 ASP 90 -0.46776 26 LYS 34 THR 88 -0.32728 27 LYS 34 PHE 89 -0.48875 28 HIS 35 THR 88 -0.45352 29 SER 36 VAL 87 -0.37585 30 PHE 39 ARG 219 -0.68996 31 SER 40 LEU 220 -0.33419 32 THR 41 ARG 80 -0.31210 33 THR 41 LEU 220 -0.31203 34 GLU 43 ASN 45 -0.79255 35 GLU 43 PRO 79 -0.45386 36 SER 47 ASP 73 -0.33725 37 SER 47 GLY 74 -0.34011 38 ALA 48 LEU 72 -0.49069 39 VAL 49 THR 223 -0.76431 40 SER 50 PHE 70 -0.84715 41 ILE 51 GLN 69 -1.07412 42 HIS 52 GLY 68 -0.59696 43 VAL 53 SER 66 -0.83129 44 LEU 54 ASN 64 -0.32978 45 LEU 54 LYS 65 -0.53578 46 GLN 55 ASN 64 -0.30687 47 ARG 60 ALA 62 -0.87719 48 ALA 61 ASP 63 -0.93141 49 ILE 85 ALA 101 -0.42139 50 GLU 86 ALA 101 -0.32985 51 PHE 89 HIS 98 -0.39782 52 ASP 90 LEU 97 -0.59739 53 ILE 91 GLY 95 -0.43088 54 ILE 91 ILE 96 -0.45024 55 ASP 92 ASP 94 -0.78069 56 GLY 95 LYS 115 -0.32172 57 ILE 96 ILE 114 -0.35286 58 LEU 97 THR 113 -0.59658 59 HIS 98 ILE 112 -0.62282 60 VAL 99 LYS 111 -0.49804 61 SER 100 GLU 109 -0.35184 62 SER 100 GLN 110 -0.53286 63 LYS 102 GLY 107 -0.43852 64 ASP 103 ASN 105 -0.72810 65 LYS 115 SER 117 -0.94379 66 LEU 120 GLU 124 -0.42727 67 ASN 121 ASP 123 -1.04861 68 ASN 121 GLU 124 -0.56017 69 GLU 122 GLU 124 -1.32793 70 GLU 122 ILE 125 -0.58102 71 ASP 123 ILE 125 -1.31679 72 ASP 123 GLN 126 -0.59068 73 GLU 124 GLN 126 -1.64674 74 GLU 124 LYS 127 -0.69120 75 ILE 125 LYS 127 -1.31575 76 ILE 125 MET 128 -0.39381 77 GLN 126 MET 128 -1.11160 78 GLN 126 VAL 129 -0.60027 79 LYS 127 VAL 129 -1.47541 80 LYS 127 ARG 130 -0.47951 81 MET 128 ARG 130 -0.76509 82 MET 128 ASP 131 -0.41481 83 VAL 129 ASP 131 -1.03318 84 VAL 129 ALA 132 -0.30227 85 ARG 130 ALA 132 -0.63934 86 ARG 130 GLU 133 -0.33326 87 ASP 131 GLU 133 -1.46084 88 ASP 131 ALA 134 -0.45950 89 ALA 132 ALA 134 -0.91391 90 ALA 132 ASN 135 -0.50857 91 GLU 133 ASN 135 -1.14614 92 ASN 135 GLU 137 -1.47598 93 ASN 135 ALA 138 -0.57837 94 ALA 136 ALA 138 -1.03814 95 ALA 136 ASP 139 -0.48351 96 GLU 137 ASP 139 -1.42109 97 GLU 137 ARG 140 -0.48848 98 ALA 138 ARG 140 -1.12032 99 ALA 138 LYS 141 -0.54731 100 ASP 139 LYS 141 -1.22412 101 ASP 139 PHE 142 -0.50767 102 ARG 140 PHE 142 -0.91780 103 ARG 140 GLU 143 -0.57813 104 LYS 141 GLU 143 -1.65576 105 LYS 141 GLU 144 -0.41061 106 PHE 142 GLU 144 -0.77507 107 PHE 142 LEU 145 -0.34664 108 GLU 143 LEU 145 -1.28300 109 GLU 143 VAL 146 -0.36841 110 GLU 144 VAL 146 -0.77415 111 GLU 144 GLN 147 -0.35698 112 LEU 145 GLN 147 -1.07753 113 LEU 145 THR 148 -0.40719 114 VAL 146 THR 148 -0.73937 115 VAL 146 ARG 149 -0.44624 116 GLN 147 ARG 149 -1.18664 117 GLN 147 ASN 150 -0.41979 118 THR 148 ASN 150 -0.86902 119 THR 148 GLN 151 -0.31485 120 ARG 149 GLN 151 -1.31154 121 ARG 149 GLY 152 -0.44444 122 ASN 150 GLY 152 -1.05943 123 ASN 150 ASP 153 -0.38524 124 GLN 151 ASP 153 -1.20754 125 GLN 151 HIS 154 -0.61793 126 GLY 152 HIS 154 -1.79519 127 GLY 152 LEU 155 -0.85592 128 ASP 153 LEU 155 -1.42326 129 ASP 153 LEU 156 -0.63300 130 HIS 154 LEU 156 -1.12691 131 HIS 154 HIS 157 -0.57161 132 LEU 155 HIS 157 -1.03695 133 LEU 155 SER 158 -0.47307 134 LEU 156 SER 158 -0.86775 135 LEU 156 THR 159 -0.45864 136 HIS 157 THR 159 -0.93866 137 SER 158 ARG 160 -0.62276 138 SER 158 LYS 161 -0.44203 139 THR 159 LYS 161 -1.41734 140 THR 159 GLN 162 -0.37777 141 ARG 160 GLN 162 -0.59218 142 LYS 161 VAL 163 -1.16420 143 LYS 161 GLU 164 -0.43520 144 GLN 162 GLU 164 -1.00864 145 GLN 162 GLU 165 -0.39950 146 VAL 163 GLU 165 -1.27913 147 VAL 163 ALA 166 -0.42518 148 GLU 164 ALA 166 -1.06991 149 ALA 166 ASP 168 -0.92317 150 ALA 166 LYS 169 -0.46820 151 GLY 167 LYS 169 -0.68546 152 PRO 171 ASP 173 -1.22170 153 PRO 171 ASP 174 -0.63672 154 ALA 172 ASP 174 -1.33882 155 ALA 172 LYS 175 -0.47119 156 ASP 173 LYS 175 -0.88101 157 ASP 173 THR 176 -0.30459 158 ASP 174 THR 176 -0.85996 159 ASP 174 ALA 177 -0.34938 160 LYS 175 ALA 177 -0.94669 161 LYS 175 ILE 178 -0.43852 162 THR 176 ILE 178 -1.00175 163 THR 176 GLU 179 -0.37751 164 ALA 177 GLU 179 -0.96166 165 ALA 177 SER 180 -0.47239 166 ILE 178 SER 180 -1.27092 167 ILE 178 ALA 181 -0.60338 168 GLU 179 ALA 181 -1.17160 169 GLU 179 LEU 182 -0.46294 170 SER 180 LEU 182 -1.07545 171 SER 180 THR 183 -0.43710 172 ALA 181 THR 183 -1.08891 173 ALA 181 ALA 184 -0.48109 174 LEU 182 ALA 184 -1.13095 175 LEU 182 LEU 185 -0.46318 176 THR 183 LEU 185 -1.06845 177 THR 183 GLU 186 -0.43459 178 ALA 184 GLU 186 -1.15755 179 ALA 184 THR 187 -0.63089 180 LEU 185 THR 187 -1.47526 181 LEU 185 ALA 188 -0.64427 182 GLU 186 ALA 188 -1.20749 183 GLU 186 LEU 189 -0.38816 184 THR 187 LEU 189 -1.03443 185 ALA 188 LYS 190 -0.67736 186 ASP 193 ALA 195 -0.99518 187 ASP 193 ALA 196 -0.41250 188 LYS 194 ALA 196 -1.26717 189 LYS 194 ILE 197 -0.61844 190 ALA 195 ILE 197 -1.32932 191 ALA 195 GLU 198 -0.77565 192 ALA 196 GLU 198 -1.30833 193 ALA 196 ALA 199 -0.52201 194 ILE 197 ALA 199 -0.98427 195 ILE 197 LYS 200 -0.53985 196 GLU 198 LYS 200 -1.29557 197 GLU 198 MET 201 -0.41723 198 ALA 199 MET 201 -0.85455 199 ALA 199 GLN 202 -0.37562 200 LYS 200 GLN 202 -1.35493 201 LYS 200 GLU 203 -0.48675 202 MET 201 GLU 203 -1.20509 203 MET 201 LEU 204 -0.56609 204 GLN 202 LEU 204 -1.68575 205 GLN 202 ALA 205 -0.84402 206 GLU 203 ALA 205 -1.44008 207 GLU 203 GLN 206 -0.40355 208 LEU 204 GLN 206 -0.91863 209 LEU 204 VAL 207 -0.34837 210 ALA 205 VAL 207 -0.64481 211 SER 208 LYS 210 -0.94745 212 SER 208 LEU 211 -0.43666 213 GLN 209 LEU 211 -0.98359 214 GLN 209 MET 212 -0.40586 215 LYS 210 MET 212 -1.27131 216 LYS 210 GLU 213 -0.53159 217 LEU 211 GLU 213 -1.33175 218 LEU 211 ILE 214 -0.75947 219 MET 212 ILE 214 -1.38339 220 MET 212 ALA 215 -0.59123 221 GLU 213 ALA 215 -0.98485 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.44409 2 VAL 7 ASN 28 -0.58207 3 PRO 9 LYS 27 -0.36949 4 LEU 10 ALA 26 -0.39782 5 LEU 10 GLY 56 -0.31212 6 SER 11 ILE 25 -0.75292 7 SER 11 GLN 55 -0.81940 8 LEU 12 THR 23 -0.48861 9 LEU 12 LEU 54 -0.64352 10 GLY 13 THR 22 -0.43186 11 GLY 13 VAL 53 -0.57754 12 ILE 14 MET 21 -0.43434 13 GLU 15 VAL 20 -0.93840 14 THR 16 GLY 18 -1.24478 15 GLY 19 ARG 60 -0.63681 16 VAL 20 LYS 59 -0.41948 17 ALA 26 ASN 28 -0.51521 18 PRO 32 ILE 91 -0.35778 19 THR 33 ASP 90 -0.46776 20 LYS 34 PHE 89 -0.48875 21 HIS 35 THR 88 -0.45352 22 SER 36 VAL 87 -0.37585 23 PHE 39 ARG 219 -0.68996 24 SER 40 LEU 220 -0.33419 25 THR 41 ARG 80 -0.31210 26 GLU 43 ASN 45 -0.79255 27 GLU 43 PRO 79 -0.45386 28 SER 47 GLY 74 -0.34011 29 ALA 48 LEU 72 -0.49069 30 VAL 49 THR 223 -0.76431 31 SER 50 PHE 70 -0.84715 32 ILE 51 GLN 69 -1.07412 33 HIS 52 GLY 68 -0.59696 34 VAL 53 SER 66 -0.83129 35 LEU 54 LYS 65 -0.53578 36 GLN 55 ASN 64 -0.30687 37 ARG 60 ALA 62 -0.87719 38 ALA 61 ASP 63 -0.93141 39 ILE 85 ALA 101 -0.42139 40 PHE 89 HIS 98 -0.39782 41 ASP 90 LEU 97 -0.59739 42 ILE 91 ILE 96 -0.45024 43 ASP 92 ASP 94 -0.78069 44 GLY 95 LYS 115 -0.32172 45 ILE 96 ILE 114 -0.35286 46 LEU 97 THR 113 -0.59658 47 HIS 98 ILE 112 -0.62282 48 VAL 99 LYS 111 -0.49804 49 SER 100 GLN 110 -0.53286 50 LYS 102 GLY 107 -0.43852 51 ASP 103 ASN 105 -0.72810 52 LYS 115 SER 117 -0.94379 53 LEU 120 GLU 124 -0.42727 54 ASN 121 ASP 123 -1.04861 55 ASN 121 GLU 124 -0.56017 56 GLU 122 GLU 124 -1.32793 57 GLU 122 ILE 125 -0.58102 58 ASP 123 ILE 125 -1.31679 59 ASP 123 GLN 126 -0.59068 60 GLU 124 GLN 126 -1.64674 61 GLU 124 LYS 127 -0.69120 62 ILE 125 LYS 127 -1.31575 63 ILE 125 MET 128 -0.39381 64 GLN 126 MET 128 -1.11160 65 GLN 126 VAL 129 -0.60027 66 LYS 127 VAL 129 -1.47541 67 LYS 127 ARG 130 -0.47951 68 MET 128 ARG 130 -0.76509 69 MET 128 ASP 131 -0.41481 70 VAL 129 ASP 131 -1.03318 71 VAL 129 ALA 132 -0.30227 72 ARG 130 ALA 132 -0.63934 73 ARG 130 GLU 133 -0.33326 74 ASP 131 GLU 133 -1.46084 75 ASP 131 ALA 134 -0.45950 76 ALA 132 ALA 134 -0.91391 77 ALA 132 ASN 135 -0.50857 78 GLU 133 ASN 135 -1.14614 79 ASN 135 GLU 137 -1.47598 80 ASN 135 ALA 138 -0.57837 81 ALA 136 ALA 138 -1.03814 82 ALA 136 ASP 139 -0.48351 83 GLU 137 ASP 139 -1.42109 84 GLU 137 ARG 140 -0.48848 85 ALA 138 ARG 140 -1.12032 86 ALA 138 LYS 141 -0.54731 87 ASP 139 LYS 141 -1.22412 88 ASP 139 PHE 142 -0.50767 89 ARG 140 PHE 142 -0.91780 90 ARG 140 GLU 143 -0.57813 91 LYS 141 GLU 143 -1.65576 92 LYS 141 GLU 144 -0.41061 93 PHE 142 GLU 144 -0.77507 94 PHE 142 LEU 145 -0.34664 95 GLU 143 LEU 145 -1.28300 96 GLU 143 VAL 146 -0.36841 97 GLU 144 VAL 146 -0.77415 98 GLU 144 GLN 147 -0.35698 99 LEU 145 GLN 147 -1.07753 100 LEU 145 THR 148 -0.40719 101 VAL 146 THR 148 -0.73937 102 VAL 146 ARG 149 -0.44624 103 GLN 147 ARG 149 -1.18664 104 GLN 147 ASN 150 -0.41979 105 THR 148 ASN 150 -0.86902 106 THR 148 GLN 151 -0.31485 107 ARG 149 GLN 151 -1.31154 108 ARG 149 GLY 152 -0.44444 109 ASN 150 GLY 152 -1.05943 110 ASN 150 ASP 153 -0.38524 111 GLN 151 ASP 153 -1.20754 112 GLN 151 HIS 154 -0.61793 113 GLY 152 HIS 154 -1.79519 114 GLY 152 LEU 155 -0.85592 115 ASP 153 LEU 155 -1.42326 116 ASP 153 LEU 156 -0.63300 117 HIS 154 LEU 156 -1.12691 118 HIS 154 HIS 157 -0.57161 119 LEU 155 HIS 157 -1.03695 120 LEU 155 SER 158 -0.47307 121 LEU 156 SER 158 -0.86775 122 LEU 156 THR 159 -0.45864 123 HIS 157 THR 159 -0.93866 124 SER 158 ARG 160 -0.62276 125 SER 158 LYS 161 -0.44203 126 THR 159 LYS 161 -1.41734 127 THR 159 GLN 162 -0.37777 128 ARG 160 GLN 162 -0.59218 129 LYS 161 VAL 163 -1.16420 130 LYS 161 GLU 164 -0.43520 131 GLN 162 GLU 164 -1.00864 132 GLN 162 GLU 165 -0.39950 133 VAL 163 GLU 165 -1.27913 134 VAL 163 ALA 166 -0.42518 135 GLU 164 ALA 166 -1.06991 136 ALA 166 ASP 168 -0.92317 137 ALA 166 LYS 169 -0.46820 138 GLY 167 LYS 169 -0.68546 139 PRO 171 ASP 173 -1.22170 140 PRO 171 ASP 174 -0.63672 141 ALA 172 ASP 174 -1.33882 142 ALA 172 LYS 175 -0.47119 143 ASP 173 LYS 175 -0.88101 144 ASP 173 THR 176 -0.30459 145 ASP 174 THR 176 -0.85996 146 ASP 174 ALA 177 -0.34938 147 LYS 175 ALA 177 -0.94669 148 LYS 175 ILE 178 -0.43852 149 THR 176 ILE 178 -1.00175 150 THR 176 GLU 179 -0.37751 151 ALA 177 GLU 179 -0.96166 152 ALA 177 SER 180 -0.47239 153 ILE 178 SER 180 -1.27092 154 ILE 178 ALA 181 -0.60338 155 GLU 179 ALA 181 -1.17160 156 GLU 179 LEU 182 -0.46294 157 SER 180 LEU 182 -1.07545 158 SER 180 THR 183 -0.43710 159 ALA 181 THR 183 -1.08891 160 ALA 181 ALA 184 -0.48109 161 LEU 182 ALA 184 -1.13095 162 LEU 182 LEU 185 -0.46318 163 THR 183 LEU 185 -1.06845 164 THR 183 GLU 186 -0.43459 165 ALA 184 GLU 186 -1.15755 166 ALA 184 THR 187 -0.63089 167 LEU 185 THR 187 -1.47526 168 LEU 185 ALA 188 -0.64427 169 GLU 186 ALA 188 -1.20749 170 GLU 186 LEU 189 -0.38816 171 THR 187 LEU 189 -1.03443 172 ALA 188 LYS 190 -0.67736 173 ASP 193 ALA 195 -0.99518 174 ASP 193 ALA 196 -0.41250 175 LYS 194 ALA 196 -1.26717 176 LYS 194 ILE 197 -0.61844 177 ALA 195 ILE 197 -1.32932 178 ALA 195 GLU 198 -0.77565 179 ALA 196 GLU 198 -1.30833 180 ALA 196 ALA 199 -0.52201 181 ILE 197 ALA 199 -0.98427 182 ILE 197 LYS 200 -0.53985 183 GLU 198 LYS 200 -1.29557 184 GLU 198 MET 201 -0.41723 185 ALA 199 MET 201 -0.85455 186 ALA 199 GLN 202 -0.37562 187 LYS 200 GLN 202 -1.35493 188 LYS 200 GLU 203 -0.48675 189 MET 201 GLU 203 -1.20509 190 MET 201 LEU 204 -0.56609 191 GLN 202 LEU 204 -1.68575 192 GLN 202 ALA 205 -0.84402 193 GLU 203 ALA 205 -1.44008 194 GLU 203 GLN 206 -0.40355 195 LEU 204 GLN 206 -0.91863 196 LEU 204 VAL 207 -0.34837 197 ALA 205 VAL 207 -0.64481 198 SER 208 LYS 210 -0.94745 199 SER 208 LEU 211 -0.43666 200 GLN 209 LEU 211 -0.98359 201 GLN 209 MET 212 -0.40586 202 LYS 210 MET 212 -1.27131 203 LYS 210 GLU 213 -0.53159 204 LEU 211 GLU 213 -1.33175 205 LEU 211 ILE 214 -0.75947 206 MET 212 ILE 214 -1.38339 207 MET 212 ALA 215 -0.59123 208 GLU 213 ALA 215 -0.98485 Helix 1 121 135 Helix 2 136 160 Helix 3 171 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 136 helix 137 161 helix 172 191 helix 194 209 helix 210 216 roznica 0.362112363171274 1 roznica 0.361971287659548 1 roznica 0.361837026181895 1 roznica 0.361709568466401 1 roznica 0.361588909653601 1 roznica 0.361475051241692 1 roznica 0.361368001872222 1 roznica 0.361267777941806 1 roznica 0.361174404038440 1 Velocities reset to random values, time 8.00 Momenta zeroed out, time 8.00 roznica 0.361102586077706 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 ASP 94 ILE 96 162 GLY 95 LYS 115 163 ILE 96 THR 113 164 ILE 96 ILE 114 165 ILE 96 LYS 115 166 LEU 97 ILE 112 167 LEU 97 THR 113 168 HIS 98 LYS 111 169 HIS 98 ILE 112 170 HIS 98 THR 113 171 VAL 99 GLN 110 172 VAL 99 LYS 111 173 SER 100 GLU 109 174 SER 100 GLN 110 175 ALA 101 LYS 108 176 ALA 101 GLU 109 177 LYS 102 LYS 104 178 LYS 102 SER 106 179 LYS 102 GLY 107 180 LYS 102 LYS 108 181 ASP 103 ASN 105 182 ASP 103 SER 106 183 LYS 104 SER 106 184 ASN 105 GLY 107 185 ILE 114 ALA 116 186 LYS 115 SER 117 187 ALA 116 SER 118 188 LEU 120 GLU 122 189 LEU 120 ASP 123 190 LEU 120 GLU 124 191 ASN 121 ASP 123 192 ASN 121 GLU 124 193 ASN 121 ILE 125 194 GLU 122 GLU 124 195 GLU 122 ILE 125 196 GLU 122 GLN 126 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 174 300 PRO 171 ASP 173 301 PRO 171 ASP 174 302 PRO 171 LYS 175 303 ALA 172 ASP 174 304 ALA 172 LYS 175 305 ASP 173 LYS 175 306 ASP 173 THR 176 307 ASP 174 THR 176 308 ASP 174 ALA 177 309 LYS 175 ALA 177 310 LYS 175 ILE 178 311 THR 176 ILE 178 312 THR 176 GLU 179 313 ALA 177 GLU 179 314 ALA 177 SER 180 315 ALA 177 ALA 181 316 ILE 178 SER 180 317 ILE 178 ALA 181 318 ILE 178 LEU 182 319 GLU 179 ALA 181 320 GLU 179 LEU 182 321 SER 180 LEU 182 322 SER 180 THR 183 323 ALA 181 THR 183 324 ALA 181 ALA 184 325 LEU 182 ALA 184 326 LEU 182 LEU 185 327 THR 183 LEU 185 328 THR 183 GLU 186 329 THR 183 THR 187 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ALA 196 LYS 200 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 ILE 197 MET 201 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLN 202 GLN 206 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.911170549033 VDW energy between peptide-group centers: -392.587235882986 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.43749 2 VAL 7 ASN 28 -0.57874 3 VAL 7 THR 29 -0.56841 4 PRO 9 LYS 27 -0.36842 5 LEU 10 ALA 26 -0.39523 6 LEU 10 GLN 55 -0.49957 7 LEU 10 GLY 56 -0.31094 8 SER 11 ILE 25 -0.75250 9 SER 11 GLN 55 -0.81592 10 LEU 12 THR 23 -0.48881 11 LEU 12 LEU 24 -0.42171 12 LEU 12 LEU 54 -0.64084 13 GLY 13 MET 21 -0.34275 14 GLY 13 THR 22 -0.43669 15 GLY 13 VAL 53 -0.57891 16 ILE 14 MET 21 -0.43846 17 GLU 15 GLY 19 -0.46371 18 GLU 15 VAL 20 -0.94572 19 THR 16 GLY 18 -1.22224 20 GLY 19 ARG 60 -0.63478 21 VAL 20 LYS 59 -0.41849 22 VAL 20 ARG 60 -0.54562 23 ALA 26 ASN 28 -0.51344 24 PRO 32 ILE 91 -0.35609 25 THR 33 ASP 90 -0.46890 26 LYS 34 THR 88 -0.32719 27 LYS 34 PHE 89 -0.49230 28 HIS 35 THR 88 -0.45442 29 SER 36 VAL 87 -0.37168 30 PHE 39 ARG 219 -0.68099 31 SER 40 LEU 220 -0.33741 32 THR 41 ARG 80 -0.31313 33 THR 41 LEU 220 -0.31030 34 GLU 43 ASN 45 -0.79741 35 GLU 43 PRO 79 -0.44593 36 SER 47 ASP 73 -0.33792 37 SER 47 GLY 74 -0.33658 38 ALA 48 LEU 72 -0.49126 39 VAL 49 ASN 71 -0.30118 40 VAL 49 THR 223 -0.75699 41 SER 50 PHE 70 -0.85568 42 ILE 51 GLN 69 -1.07491 43 HIS 52 GLY 68 -0.59226 44 VAL 53 SER 66 -0.82777 45 LEU 54 ASN 64 -0.33005 46 LEU 54 LYS 65 -0.53482 47 GLN 55 ASN 64 -0.30704 48 ARG 60 ALA 62 -0.87480 49 ALA 61 ASP 63 -0.93345 50 ILE 85 ALA 101 -0.41732 51 GLU 86 ALA 101 -0.32920 52 PHE 89 HIS 98 -0.39636 53 ASP 90 LEU 97 -0.59743 54 ILE 91 GLY 95 -0.43103 55 ILE 91 ILE 96 -0.44903 56 ASP 92 ASP 94 -0.77751 57 GLY 95 LYS 115 -0.32438 58 ILE 96 ILE 114 -0.35450 59 LEU 97 THR 113 -0.59656 60 HIS 98 ILE 112 -0.62607 61 VAL 99 LYS 111 -0.49948 62 SER 100 GLU 109 -0.34757 63 SER 100 GLN 110 -0.53251 64 LYS 102 GLY 107 -0.43339 65 ASP 103 ASN 105 -0.72598 66 LYS 115 SER 117 -0.94829 67 LEU 120 GLU 124 -0.42687 68 ASN 121 ASP 123 -1.04276 69 ASN 121 GLU 124 -0.55634 70 GLU 122 GLU 124 -1.31728 71 GLU 122 ILE 125 -0.58433 72 ASP 123 ILE 125 -1.33140 73 ASP 123 GLN 126 -0.59901 74 GLU 124 GLN 126 -1.65633 75 GLU 124 LYS 127 -0.69459 76 ILE 125 LYS 127 -1.29693 77 ILE 125 MET 128 -0.39157 78 GLN 126 MET 128 -1.11140 79 GLN 126 VAL 129 -0.59439 80 LYS 127 VAL 129 -1.45326 81 LYS 127 ARG 130 -0.47799 82 MET 128 ARG 130 -0.76719 83 MET 128 ASP 131 -0.41793 84 VAL 129 ASP 131 -1.04095 85 VAL 129 ALA 132 -0.30919 86 ARG 130 ALA 132 -0.65067 87 ARG 130 GLU 133 -0.33730 88 ASP 131 GLU 133 -1.45293 89 ASP 131 ALA 134 -0.45814 90 ALA 132 ALA 134 -0.90528 91 ALA 132 ASN 135 -0.50065 92 GLU 133 ASN 135 -1.13382 93 ASN 135 GLU 137 -1.48292 94 ASN 135 ALA 138 -0.58110 95 ALA 136 ALA 138 -1.04229 96 ALA 136 ASP 139 -0.48017 97 GLU 137 ASP 139 -1.40217 98 GLU 137 ARG 140 -0.48190 99 ALA 138 ARG 140 -1.11779 100 ALA 138 LYS 141 -0.54579 101 ASP 139 LYS 141 -1.23351 102 ASP 139 PHE 142 -0.51789 103 ARG 140 PHE 142 -0.93529 104 ARG 140 GLU 143 -0.58502 105 LYS 141 GLU 143 -1.64646 106 LYS 141 GLU 144 -0.40912 107 PHE 142 GLU 144 -0.77554 108 PHE 142 LEU 145 -0.34391 109 GLU 143 LEU 145 -1.26420 110 GLU 143 VAL 146 -0.36576 111 GLU 144 VAL 146 -0.77848 112 GLU 144 GLN 147 -0.35752 113 LEU 145 GLN 147 -1.08476 114 LEU 145 THR 148 -0.41517 115 VAL 146 THR 148 -0.75017 116 VAL 146 ARG 149 -0.44872 117 GLN 147 ARG 149 -1.18804 118 GLN 147 ASN 150 -0.41629 119 THR 148 ASN 150 -0.85504 120 THR 148 GLN 151 -0.31096 121 ARG 149 GLN 151 -1.28731 122 ARG 149 GLY 152 -0.43975 123 ASN 150 GLY 152 -1.05910 124 ASN 150 ASP 153 -0.38975 125 GLN 151 ASP 153 -1.21455 126 GLN 151 HIS 154 -0.62213 127 GLY 152 HIS 154 -1.80382 128 GLY 152 LEU 155 -0.85926 129 ASP 153 LEU 155 -1.41929 130 ASP 153 LEU 156 -0.63138 131 HIS 154 LEU 156 -1.13084 132 HIS 154 HIS 157 -0.57250 133 LEU 155 HIS 157 -1.04284 134 LEU 155 SER 158 -0.47550 135 LEU 156 SER 158 -0.86932 136 LEU 156 THR 159 -0.45900 137 HIS 157 THR 159 -0.94171 138 SER 158 ARG 160 -0.62674 139 SER 158 LYS 161 -0.44291 140 THR 159 LYS 161 -1.41107 141 THR 159 GLN 162 -0.37854 142 ARG 160 GLN 162 -0.59709 143 LYS 161 VAL 163 -1.16006 144 LYS 161 GLU 164 -0.43829 145 GLN 162 GLU 164 -1.02055 146 GLN 162 GLU 165 -0.40302 147 VAL 163 GLU 165 -1.28584 148 VAL 163 ALA 166 -0.42689 149 GLU 164 ALA 166 -1.06295 150 ALA 166 ASP 168 -0.90841 151 ALA 166 LYS 169 -0.46411 152 GLY 167 LYS 169 -0.68555 153 PRO 171 ASP 173 -1.22191 154 PRO 171 ASP 174 -0.63869 155 ALA 172 ASP 174 -1.32960 156 ALA 172 LYS 175 -0.47190 157 ASP 173 LYS 175 -0.88410 158 ASP 173 THR 176 -0.30435 159 ASP 174 THR 176 -0.85806 160 ASP 174 ALA 177 -0.35027 161 LYS 175 ALA 177 -0.95500 162 LYS 175 ILE 178 -0.43864 163 THR 176 ILE 178 -0.99888 164 THR 176 GLU 179 -0.37927 165 ALA 177 GLU 179 -0.97024 166 ALA 177 SER 180 -0.47409 167 ILE 178 SER 180 -1.27026 168 ILE 178 ALA 181 -0.60365 169 GLU 179 ALA 181 -1.17246 170 GLU 179 LEU 182 -0.46155 171 SER 180 LEU 182 -1.06567 172 SER 180 THR 183 -0.43621 173 ALA 181 THR 183 -1.09620 174 ALA 181 ALA 184 -0.48347 175 LEU 182 ALA 184 -1.13473 176 LEU 182 LEU 185 -0.46271 177 THR 183 LEU 185 -1.06602 178 THR 183 GLU 186 -0.43481 179 ALA 184 GLU 186 -1.16013 180 ALA 184 THR 187 -0.63370 181 LEU 185 THR 187 -1.48573 182 LEU 185 ALA 188 -0.65272 183 GLU 186 ALA 188 -1.21820 184 GLU 186 LEU 189 -0.38916 185 THR 187 LEU 189 -1.03330 186 ALA 188 LYS 190 -0.67414 187 ASP 193 ALA 195 -0.99462 188 ASP 193 ALA 196 -0.41288 189 LYS 194 ALA 196 -1.27190 190 LYS 194 ILE 197 -0.61936 191 ALA 195 ILE 197 -1.32335 192 ALA 195 GLU 198 -0.77557 193 ALA 196 GLU 198 -1.31654 194 ALA 196 ALA 199 -0.52838 195 ILE 197 ALA 199 -0.99304 196 ILE 197 LYS 200 -0.54346 197 GLU 198 LYS 200 -1.29936 198 GLU 198 MET 201 -0.41743 199 ALA 199 MET 201 -0.85051 200 ALA 199 GLN 202 -0.37518 201 LYS 200 GLN 202 -1.35803 202 LYS 200 GLU 203 -0.48658 203 MET 201 GLU 203 -1.20540 204 MET 201 LEU 204 -0.56675 205 GLN 202 LEU 204 -1.67419 206 GLN 202 ALA 205 -0.84088 207 GLU 203 ALA 205 -1.43142 208 GLU 203 GLN 206 -0.40287 209 LEU 204 GLN 206 -0.91621 210 LEU 204 VAL 207 -0.34820 211 ALA 205 VAL 207 -0.64374 212 SER 208 LYS 210 -0.95798 213 SER 208 LEU 211 -0.44233 214 GLN 209 LEU 211 -0.98635 215 GLN 209 MET 212 -0.40857 216 LYS 210 MET 212 -1.27592 217 LYS 210 GLU 213 -0.53098 218 LEU 211 GLU 213 -1.32806 219 LEU 211 ILE 214 -0.76180 220 MET 212 ILE 214 -1.38621 221 MET 212 ALA 215 -0.58814 222 GLU 213 ALA 215 -0.98307 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.43749 2 VAL 7 ASN 28 -0.57874 3 PRO 9 LYS 27 -0.36842 4 LEU 10 ALA 26 -0.39523 5 LEU 10 GLY 56 -0.31094 6 SER 11 ILE 25 -0.75250 7 SER 11 GLN 55 -0.81592 8 LEU 12 THR 23 -0.48881 9 LEU 12 LEU 54 -0.64084 10 GLY 13 THR 22 -0.43669 11 GLY 13 VAL 53 -0.57891 12 ILE 14 MET 21 -0.43846 13 GLU 15 VAL 20 -0.94572 14 THR 16 GLY 18 -1.22224 15 GLY 19 ARG 60 -0.63478 16 VAL 20 LYS 59 -0.41849 17 ALA 26 ASN 28 -0.51344 18 PRO 32 ILE 91 -0.35609 19 THR 33 ASP 90 -0.46890 20 LYS 34 PHE 89 -0.49230 21 HIS 35 THR 88 -0.45442 22 SER 36 VAL 87 -0.37168 23 PHE 39 ARG 219 -0.68099 24 SER 40 LEU 220 -0.33741 25 THR 41 ARG 80 -0.31313 26 GLU 43 ASN 45 -0.79741 27 GLU 43 PRO 79 -0.44593 28 SER 47 ASP 73 -0.33792 29 ALA 48 LEU 72 -0.49126 30 VAL 49 ASN 71 -0.30118 31 VAL 49 THR 223 -0.75699 32 SER 50 PHE 70 -0.85568 33 ILE 51 GLN 69 -1.07491 34 HIS 52 GLY 68 -0.59226 35 VAL 53 SER 66 -0.82777 36 LEU 54 LYS 65 -0.53482 37 GLN 55 ASN 64 -0.30704 38 ARG 60 ALA 62 -0.87480 39 ALA 61 ASP 63 -0.93345 40 ILE 85 ALA 101 -0.41732 41 PHE 89 HIS 98 -0.39636 42 ASP 90 LEU 97 -0.59743 43 ILE 91 ILE 96 -0.44903 44 ASP 92 ASP 94 -0.77751 45 GLY 95 LYS 115 -0.32438 46 ILE 96 ILE 114 -0.35450 47 LEU 97 THR 113 -0.59656 48 HIS 98 ILE 112 -0.62607 49 VAL 99 LYS 111 -0.49948 50 SER 100 GLN 110 -0.53251 51 LYS 102 GLY 107 -0.43339 52 ASP 103 ASN 105 -0.72598 53 LYS 115 SER 117 -0.94829 54 LEU 120 GLU 124 -0.42687 55 ASN 121 ASP 123 -1.04276 56 ASN 121 GLU 124 -0.55634 57 GLU 122 GLU 124 -1.31728 58 GLU 122 ILE 125 -0.58433 59 ASP 123 ILE 125 -1.33140 60 ASP 123 GLN 126 -0.59901 61 GLU 124 GLN 126 -1.65633 62 GLU 124 LYS 127 -0.69459 63 ILE 125 LYS 127 -1.29693 64 ILE 125 MET 128 -0.39157 65 GLN 126 MET 128 -1.11140 66 GLN 126 VAL 129 -0.59439 67 LYS 127 VAL 129 -1.45326 68 LYS 127 ARG 130 -0.47799 69 MET 128 ARG 130 -0.76719 70 MET 128 ASP 131 -0.41793 71 VAL 129 ASP 131 -1.04095 72 VAL 129 ALA 132 -0.30919 73 ARG 130 ALA 132 -0.65067 74 ARG 130 GLU 133 -0.33730 75 ASP 131 GLU 133 -1.45293 76 ASP 131 ALA 134 -0.45814 77 ALA 132 ALA 134 -0.90528 78 ALA 132 ASN 135 -0.50065 79 GLU 133 ASN 135 -1.13382 80 ASN 135 GLU 137 -1.48292 81 ASN 135 ALA 138 -0.58110 82 ALA 136 ALA 138 -1.04229 83 ALA 136 ASP 139 -0.48017 84 GLU 137 ASP 139 -1.40217 85 GLU 137 ARG 140 -0.48190 86 ALA 138 ARG 140 -1.11779 87 ALA 138 LYS 141 -0.54579 88 ASP 139 LYS 141 -1.23351 89 ASP 139 PHE 142 -0.51789 90 ARG 140 PHE 142 -0.93529 91 ARG 140 GLU 143 -0.58502 92 LYS 141 GLU 143 -1.64646 93 LYS 141 GLU 144 -0.40912 94 PHE 142 GLU 144 -0.77554 95 PHE 142 LEU 145 -0.34391 96 GLU 143 LEU 145 -1.26420 97 GLU 143 VAL 146 -0.36576 98 GLU 144 VAL 146 -0.77848 99 GLU 144 GLN 147 -0.35752 100 LEU 145 GLN 147 -1.08476 101 LEU 145 THR 148 -0.41517 102 VAL 146 THR 148 -0.75017 103 VAL 146 ARG 149 -0.44872 104 GLN 147 ARG 149 -1.18804 105 GLN 147 ASN 150 -0.41629 106 THR 148 ASN 150 -0.85504 107 THR 148 GLN 151 -0.31096 108 ARG 149 GLN 151 -1.28731 109 ARG 149 GLY 152 -0.43975 110 ASN 150 GLY 152 -1.05910 111 ASN 150 ASP 153 -0.38975 112 GLN 151 ASP 153 -1.21455 113 GLN 151 HIS 154 -0.62213 114 GLY 152 HIS 154 -1.80382 115 GLY 152 LEU 155 -0.85926 116 ASP 153 LEU 155 -1.41929 117 ASP 153 LEU 156 -0.63138 118 HIS 154 LEU 156 -1.13084 119 HIS 154 HIS 157 -0.57250 120 LEU 155 HIS 157 -1.04284 121 LEU 155 SER 158 -0.47550 122 LEU 156 SER 158 -0.86932 123 LEU 156 THR 159 -0.45900 124 HIS 157 THR 159 -0.94171 125 SER 158 ARG 160 -0.62674 126 SER 158 LYS 161 -0.44291 127 THR 159 LYS 161 -1.41107 128 THR 159 GLN 162 -0.37854 129 ARG 160 GLN 162 -0.59709 130 LYS 161 VAL 163 -1.16006 131 LYS 161 GLU 164 -0.43829 132 GLN 162 GLU 164 -1.02055 133 GLN 162 GLU 165 -0.40302 134 VAL 163 GLU 165 -1.28584 135 VAL 163 ALA 166 -0.42689 136 GLU 164 ALA 166 -1.06295 137 ALA 166 ASP 168 -0.90841 138 ALA 166 LYS 169 -0.46411 139 GLY 167 LYS 169 -0.68555 140 PRO 171 ASP 173 -1.22191 141 PRO 171 ASP 174 -0.63869 142 ALA 172 ASP 174 -1.32960 143 ALA 172 LYS 175 -0.47190 144 ASP 173 LYS 175 -0.88410 145 ASP 173 THR 176 -0.30435 146 ASP 174 THR 176 -0.85806 147 ASP 174 ALA 177 -0.35027 148 LYS 175 ALA 177 -0.95500 149 LYS 175 ILE 178 -0.43864 150 THR 176 ILE 178 -0.99888 151 THR 176 GLU 179 -0.37927 152 ALA 177 GLU 179 -0.97024 153 ALA 177 SER 180 -0.47409 154 ILE 178 SER 180 -1.27026 155 ILE 178 ALA 181 -0.60365 156 GLU 179 ALA 181 -1.17246 157 GLU 179 LEU 182 -0.46155 158 SER 180 LEU 182 -1.06567 159 SER 180 THR 183 -0.43621 160 ALA 181 THR 183 -1.09620 161 ALA 181 ALA 184 -0.48347 162 LEU 182 ALA 184 -1.13473 163 LEU 182 LEU 185 -0.46271 164 THR 183 LEU 185 -1.06602 165 THR 183 GLU 186 -0.43481 166 ALA 184 GLU 186 -1.16013 167 ALA 184 THR 187 -0.63370 168 LEU 185 THR 187 -1.48573 169 LEU 185 ALA 188 -0.65272 170 GLU 186 ALA 188 -1.21820 171 GLU 186 LEU 189 -0.38916 172 THR 187 LEU 189 -1.03330 173 ALA 188 LYS 190 -0.67414 174 ASP 193 ALA 195 -0.99462 175 ASP 193 ALA 196 -0.41288 176 LYS 194 ALA 196 -1.27190 177 LYS 194 ILE 197 -0.61936 178 ALA 195 ILE 197 -1.32335 179 ALA 195 GLU 198 -0.77557 180 ALA 196 GLU 198 -1.31654 181 ALA 196 ALA 199 -0.52838 182 ILE 197 ALA 199 -0.99304 183 ILE 197 LYS 200 -0.54346 184 GLU 198 LYS 200 -1.29936 185 GLU 198 MET 201 -0.41743 186 ALA 199 MET 201 -0.85051 187 ALA 199 GLN 202 -0.37518 188 LYS 200 GLN 202 -1.35803 189 LYS 200 GLU 203 -0.48658 190 MET 201 GLU 203 -1.20540 191 MET 201 LEU 204 -0.56675 192 GLN 202 LEU 204 -1.67419 193 GLN 202 ALA 205 -0.84088 194 GLU 203 ALA 205 -1.43142 195 GLU 203 GLN 206 -0.40287 196 LEU 204 GLN 206 -0.91621 197 LEU 204 VAL 207 -0.34820 198 ALA 205 VAL 207 -0.64374 199 SER 208 LYS 210 -0.95798 200 SER 208 LEU 211 -0.44233 201 GLN 209 LEU 211 -0.98635 202 GLN 209 MET 212 -0.40857 203 LYS 210 MET 212 -1.27592 204 LYS 210 GLU 213 -0.53098 205 LEU 211 GLU 213 -1.32806 206 LEU 211 ILE 214 -0.76180 207 MET 212 ILE 214 -1.38621 208 MET 212 ALA 215 -0.58814 209 GLU 213 ALA 215 -0.98307 Helix 1 121 135 Helix 2 136 160 Helix 3 171 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 46 52 73 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 47 53 74 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 136 helix 137 161 helix 172 191 helix 194 209 helix 210 216 roznica 0.361169683243530 1 roznica 0.361243572423011 1 roznica 0.361324193861515 1 roznica 0.361411492504758 1 roznica 0.361505417395374 1 roznica 0.361605921080169 1 roznica 0.361712959029380 1 roznica 0.361826489063519 1 roznica 0.361946470809567 1 roznica 0.362072865115612 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 ASP 94 ILE 96 162 GLY 95 LYS 115 163 ILE 96 THR 113 164 ILE 96 ILE 114 165 ILE 96 LYS 115 166 LEU 97 ILE 112 167 LEU 97 THR 113 168 HIS 98 LYS 111 169 HIS 98 ILE 112 170 HIS 98 THR 113 171 VAL 99 GLN 110 172 VAL 99 LYS 111 173 SER 100 GLU 109 174 SER 100 GLN 110 175 ALA 101 LYS 108 176 ALA 101 GLU 109 177 LYS 102 LYS 104 178 LYS 102 SER 106 179 LYS 102 GLY 107 180 LYS 102 LYS 108 181 ASP 103 ASN 105 182 ASP 103 SER 106 183 LYS 104 SER 106 184 ASN 105 GLY 107 185 ILE 114 ALA 116 186 LYS 115 SER 117 187 ALA 116 SER 118 188 LEU 120 GLU 122 189 LEU 120 ASP 123 190 LEU 120 GLU 124 191 ASN 121 ASP 123 192 ASN 121 GLU 124 193 ASN 121 ILE 125 194 GLU 122 GLU 124 195 GLU 122 ILE 125 196 GLU 122 GLN 126 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 174 300 PRO 171 ASP 173 301 PRO 171 ASP 174 302 PRO 171 LYS 175 303 ALA 172 ASP 174 304 ALA 172 LYS 175 305 ASP 173 LYS 175 306 ASP 173 THR 176 307 ASP 174 THR 176 308 ASP 174 ALA 177 309 LYS 175 ALA 177 310 LYS 175 ILE 178 311 THR 176 ILE 178 312 THR 176 GLU 179 313 ALA 177 GLU 179 314 ALA 177 SER 180 315 ALA 177 ALA 181 316 ILE 178 SER 180 317 ILE 178 ALA 181 318 ILE 178 LEU 182 319 GLU 179 ALA 181 320 GLU 179 LEU 182 321 SER 180 LEU 182 322 SER 180 THR 183 323 ALA 181 THR 183 324 ALA 181 ALA 184 325 LEU 182 ALA 184 326 LEU 182 LEU 185 327 THR 183 LEU 185 328 THR 183 GLU 186 329 THR 183 THR 187 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ALA 196 LYS 200 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 ILE 197 MET 201 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLN 202 GLN 206 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.751620405594 VDW energy between peptide-group centers: -392.887936763252 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.43393 2 VAL 7 ASN 28 -0.57372 3 VAL 7 THR 29 -0.56365 4 PRO 9 LYS 27 -0.37029 5 LEU 10 ALA 26 -0.39531 6 LEU 10 GLN 55 -0.50010 7 LEU 10 GLY 56 -0.31167 8 SER 11 ILE 25 -0.75043 9 SER 11 GLN 55 -0.82134 10 LEU 12 THR 23 -0.48692 11 LEU 12 LEU 24 -0.41727 12 LEU 12 LEU 54 -0.64385 13 GLY 13 MET 21 -0.34380 14 GLY 13 THR 22 -0.43773 15 GLY 13 VAL 53 -0.57778 16 ILE 14 MET 21 -0.43836 17 GLU 15 GLY 19 -0.45941 18 GLU 15 VAL 20 -0.93658 19 THR 16 GLY 18 -1.20451 20 GLY 19 ARG 60 -0.63601 21 VAL 20 LYS 59 -0.41675 22 VAL 20 ARG 60 -0.54508 23 ALA 26 ASN 28 -0.51037 24 PRO 32 ILE 91 -0.35612 25 THR 33 ASP 90 -0.47039 26 LYS 34 THR 88 -0.32462 27 LYS 34 PHE 89 -0.49298 28 HIS 35 THR 88 -0.45436 29 SER 36 VAL 87 -0.37315 30 PHE 39 ARG 219 -0.68261 31 SER 40 LEU 220 -0.33958 32 THR 41 ARG 80 -0.31124 33 THR 41 LEU 220 -0.30960 34 GLU 43 ASN 45 -0.79605 35 GLU 43 PRO 79 -0.44754 36 SER 47 ASP 73 -0.33978 37 SER 47 GLY 74 -0.33543 38 ALA 48 LEU 72 -0.49139 39 VAL 49 ASN 71 -0.30170 40 VAL 49 THR 223 -0.75205 41 SER 50 PHE 70 -0.85592 42 ILE 51 GLN 69 -1.07227 43 HIS 52 GLY 68 -0.59052 44 VAL 53 SER 66 -0.83180 45 LEU 54 ASN 64 -0.32930 46 LEU 54 LYS 65 -0.53759 47 GLN 55 ASN 64 -0.30582 48 ARG 60 ALA 62 -0.87634 49 ALA 61 ASP 63 -0.93203 50 ILE 85 ALA 101 -0.41837 51 GLU 86 ALA 101 -0.32609 52 PHE 89 HIS 98 -0.39584 53 ASP 90 LEU 97 -0.59776 54 ILE 91 GLY 95 -0.43131 55 ILE 91 ILE 96 -0.44929 56 ASP 92 ASP 94 -0.77989 57 GLY 95 LYS 115 -0.32226 58 ILE 96 ILE 114 -0.35443 59 LEU 97 THR 113 -0.59704 60 HIS 98 ILE 112 -0.62472 61 VAL 99 LYS 111 -0.50012 62 SER 100 GLU 109 -0.34678 63 SER 100 GLN 110 -0.53374 64 LYS 102 GLY 107 -0.43875 65 ASP 103 ASN 105 -0.73028 66 LYS 115 SER 117 -0.94576 67 LEU 120 GLU 124 -0.42924 68 ASN 121 ASP 123 -1.04114 69 ASN 121 GLU 124 -0.55628 70 GLU 122 GLU 124 -1.32099 71 GLU 122 ILE 125 -0.58774 72 ASP 123 ILE 125 -1.32376 73 ASP 123 GLN 126 -0.59918 74 GLU 124 GLN 126 -1.65356 75 GLU 124 LYS 127 -0.69125 76 ILE 125 LYS 127 -1.28653 77 ILE 125 MET 128 -0.38679 78 GLN 126 MET 128 -1.11395 79 GLN 126 VAL 129 -0.59469 80 LYS 127 VAL 129 -1.45766 81 LYS 127 ARG 130 -0.48184 82 MET 128 ARG 130 -0.77517 83 MET 128 ASP 131 -0.42111 84 VAL 129 ASP 131 -1.04357 85 VAL 129 ALA 132 -0.31028 86 ARG 130 ALA 132 -0.64845 87 ARG 130 GLU 133 -0.33628 88 ASP 131 GLU 133 -1.45323 89 ASP 131 ALA 134 -0.45719 90 ALA 132 ALA 134 -0.90528 91 ALA 132 ASN 135 -0.50268 92 GLU 133 ASN 135 -1.13458 93 ASN 135 GLU 137 -1.46938 94 ASN 135 ALA 138 -0.57940 95 ALA 136 ALA 138 -1.04645 96 ALA 136 ASP 139 -0.47893 97 GLU 137 ASP 139 -1.39303 98 GLU 137 ARG 140 -0.48227 99 ALA 138 ARG 140 -1.11696 100 ALA 138 LYS 141 -0.54468 101 ASP 139 LYS 141 -1.23311 102 ASP 139 PHE 142 -0.51293 103 ARG 140 PHE 142 -0.92485 104 ARG 140 GLU 143 -0.58051 105 LYS 141 GLU 143 -1.65147 106 LYS 141 GLU 144 -0.41248 107 PHE 142 GLU 144 -0.77998 108 PHE 142 LEU 145 -0.34670 109 GLU 143 LEU 145 -1.28472 110 GLU 143 VAL 146 -0.37011 111 GLU 144 VAL 146 -0.77451 112 GLU 144 GLN 147 -0.35749 113 LEU 145 GLN 147 -1.08636 114 LEU 145 THR 148 -0.41402 115 VAL 146 THR 148 -0.74406 116 VAL 146 ARG 149 -0.44897 117 GLN 147 ARG 149 -1.19233 118 GLN 147 ASN 150 -0.41710 119 THR 148 ASN 150 -0.85224 120 THR 148 GLN 151 -0.31228 121 ARG 149 GLN 151 -1.29379 122 ARG 149 GLY 152 -0.43853 123 ASN 150 GLY 152 -1.04581 124 ASN 150 ASP 153 -0.38555 125 GLN 151 ASP 153 -1.19898 126 GLN 151 HIS 154 -0.61570 127 GLY 152 HIS 154 -1.79969 128 GLY 152 LEU 155 -0.85527 129 ASP 153 LEU 155 -1.41332 130 ASP 153 LEU 156 -0.63117 131 HIS 154 LEU 156 -1.13020 132 HIS 154 HIS 157 -0.57717 133 LEU 155 HIS 157 -1.05327 134 LEU 155 SER 158 -0.48001 135 LEU 156 SER 158 -0.87121 136 LEU 156 THR 159 -0.46241 137 HIS 157 THR 159 -0.94386 138 SER 158 ARG 160 -0.62565 139 SER 158 LYS 161 -0.43981 140 THR 159 LYS 161 -1.39262 141 THR 159 GLN 162 -0.37592 142 ARG 160 GLN 162 -0.59641 143 LYS 161 VAL 163 -1.16097 144 LYS 161 GLU 164 -0.44100 145 GLN 162 GLU 164 -1.01750 146 GLN 162 GLU 165 -0.40395 147 VAL 163 GLU 165 -1.28843 148 VAL 163 ALA 166 -0.42841 149 GLU 164 ALA 166 -1.06884 150 ALA 166 ASP 168 -0.90097 151 ALA 166 LYS 169 -0.45881 152 GLY 167 LYS 169 -0.68396 153 PRO 171 ASP 173 -1.23211 154 PRO 171 ASP 174 -0.64223 155 ALA 172 ASP 174 -1.32048 156 ALA 172 LYS 175 -0.47186 157 ASP 173 LYS 175 -0.88523 158 ASP 173 THR 176 -0.30341 159 ASP 174 THR 176 -0.85605 160 ASP 174 ALA 177 -0.34904 161 LYS 175 ALA 177 -0.94968 162 LYS 175 ILE 178 -0.43511 163 THR 176 ILE 178 -0.99215 164 THR 176 GLU 179 -0.37723 165 ALA 177 GLU 179 -0.96710 166 ALA 177 SER 180 -0.47600 167 ILE 178 SER 180 -1.28200 168 ILE 178 ALA 181 -0.60741 169 GLU 179 ALA 181 -1.16912 170 GLU 179 LEU 182 -0.46278 171 SER 180 LEU 182 -1.06857 172 SER 180 THR 183 -0.43359 173 ALA 181 THR 183 -1.08148 174 ALA 181 ALA 184 -0.48006 175 LEU 182 ALA 184 -1.12796 176 LEU 182 LEU 185 -0.46613 177 THR 183 LEU 185 -1.07820 178 THR 183 GLU 186 -0.43787 179 ALA 184 GLU 186 -1.15980 180 ALA 184 THR 187 -0.63949 181 LEU 185 THR 187 -1.48317 182 LEU 185 ALA 188 -0.65015 183 GLU 186 ALA 188 -1.21712 184 GLU 186 LEU 189 -0.38726 185 THR 187 LEU 189 -1.02356 186 ALA 188 LYS 190 -0.67296 187 ASP 193 ALA 195 -0.99388 188 ASP 193 ALA 196 -0.41060 189 LYS 194 ALA 196 -1.26102 190 LYS 194 ILE 197 -0.61543 191 ALA 195 ILE 197 -1.31429 192 ALA 195 GLU 198 -0.78047 193 ALA 196 GLU 198 -1.33234 194 ALA 196 ALA 199 -0.53078 195 ILE 197 ALA 199 -0.99437 196 ILE 197 LYS 200 -0.54265 197 GLU 198 LYS 200 -1.28588 198 GLU 198 MET 201 -0.41125 199 ALA 199 MET 201 -0.84261 200 ALA 199 GLN 202 -0.37370 201 LYS 200 GLN 202 -1.36213 202 LYS 200 GLU 203 -0.49096 203 MET 201 GLU 203 -1.21111 204 MET 201 LEU 204 -0.57148 205 GLN 202 LEU 204 -1.67698 206 GLN 202 ALA 205 -0.84591 207 GLU 203 ALA 205 -1.43366 208 GLU 203 GLN 206 -0.40013 209 LEU 204 GLN 206 -0.91013 210 LEU 204 VAL 207 -0.34827 211 ALA 205 VAL 207 -0.64911 212 SER 208 LYS 210 -0.95857 213 SER 208 LEU 211 -0.44181 214 GLN 209 LEU 211 -0.98835 215 GLN 209 MET 212 -0.40911 216 LYS 210 MET 212 -1.26475 217 LYS 210 GLU 213 -0.53200 218 LEU 211 GLU 213 -1.32894 219 LEU 211 ILE 214 -0.76101 220 MET 212 ILE 214 -1.37764 221 MET 212 ALA 215 -0.58582 222 GLU 213 ALA 215 -0.97235 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.43393 2 VAL 7 ASN 28 -0.57372 3 PRO 9 LYS 27 -0.37029 4 LEU 10 ALA 26 -0.39531 5 LEU 10 GLY 56 -0.31167 6 SER 11 ILE 25 -0.75043 7 SER 11 GLN 55 -0.82134 8 LEU 12 THR 23 -0.48692 9 LEU 12 LEU 54 -0.64385 10 GLY 13 THR 22 -0.43773 11 GLY 13 VAL 53 -0.57778 12 ILE 14 MET 21 -0.43836 13 GLU 15 VAL 20 -0.93658 14 THR 16 GLY 18 -1.20451 15 GLY 19 ARG 60 -0.63601 16 VAL 20 LYS 59 -0.41675 17 ALA 26 ASN 28 -0.51037 18 PRO 32 ILE 91 -0.35612 19 THR 33 ASP 90 -0.47039 20 LYS 34 PHE 89 -0.49298 21 HIS 35 THR 88 -0.45436 22 SER 36 VAL 87 -0.37315 23 PHE 39 ARG 219 -0.68261 24 SER 40 LEU 220 -0.33958 25 THR 41 ARG 80 -0.31124 26 GLU 43 ASN 45 -0.79605 27 GLU 43 PRO 79 -0.44754 28 SER 47 ASP 73 -0.33978 29 ALA 48 LEU 72 -0.49139 30 VAL 49 ASN 71 -0.30170 31 VAL 49 THR 223 -0.75205 32 SER 50 PHE 70 -0.85592 33 ILE 51 GLN 69 -1.07227 34 HIS 52 GLY 68 -0.59052 35 VAL 53 SER 66 -0.83180 36 LEU 54 LYS 65 -0.53759 37 GLN 55 ASN 64 -0.30582 38 ARG 60 ALA 62 -0.87634 39 ALA 61 ASP 63 -0.93203 40 ILE 85 ALA 101 -0.41837 41 PHE 89 HIS 98 -0.39584 42 ASP 90 LEU 97 -0.59776 43 ILE 91 ILE 96 -0.44929 44 ASP 92 ASP 94 -0.77989 45 GLY 95 LYS 115 -0.32226 46 ILE 96 ILE 114 -0.35443 47 LEU 97 THR 113 -0.59704 48 HIS 98 ILE 112 -0.62472 49 VAL 99 LYS 111 -0.50012 50 SER 100 GLN 110 -0.53374 51 LYS 102 GLY 107 -0.43875 52 ASP 103 ASN 105 -0.73028 53 LYS 115 SER 117 -0.94576 54 LEU 120 GLU 124 -0.42924 55 ASN 121 ASP 123 -1.04114 56 ASN 121 GLU 124 -0.55628 57 GLU 122 GLU 124 -1.32099 58 GLU 122 ILE 125 -0.58774 59 ASP 123 ILE 125 -1.32376 60 ASP 123 GLN 126 -0.59918 61 GLU 124 GLN 126 -1.65356 62 GLU 124 LYS 127 -0.69125 63 ILE 125 LYS 127 -1.28653 64 ILE 125 MET 128 -0.38679 65 GLN 126 MET 128 -1.11395 66 GLN 126 VAL 129 -0.59469 67 LYS 127 VAL 129 -1.45766 68 LYS 127 ARG 130 -0.48184 69 MET 128 ARG 130 -0.77517 70 MET 128 ASP 131 -0.42111 71 VAL 129 ASP 131 -1.04357 72 VAL 129 ALA 132 -0.31028 73 ARG 130 ALA 132 -0.64845 74 ARG 130 GLU 133 -0.33628 75 ASP 131 GLU 133 -1.45323 76 ASP 131 ALA 134 -0.45719 77 ALA 132 ALA 134 -0.90528 78 ALA 132 ASN 135 -0.50268 79 GLU 133 ASN 135 -1.13458 80 ASN 135 GLU 137 -1.46938 81 ASN 135 ALA 138 -0.57940 82 ALA 136 ALA 138 -1.04645 83 ALA 136 ASP 139 -0.47893 84 GLU 137 ASP 139 -1.39303 85 GLU 137 ARG 140 -0.48227 86 ALA 138 ARG 140 -1.11696 87 ALA 138 LYS 141 -0.54468 88 ASP 139 LYS 141 -1.23311 89 ASP 139 PHE 142 -0.51293 90 ARG 140 PHE 142 -0.92485 91 ARG 140 GLU 143 -0.58051 92 LYS 141 GLU 143 -1.65147 93 LYS 141 GLU 144 -0.41248 94 PHE 142 GLU 144 -0.77998 95 PHE 142 LEU 145 -0.34670 96 GLU 143 LEU 145 -1.28472 97 GLU 143 VAL 146 -0.37011 98 GLU 144 VAL 146 -0.77451 99 GLU 144 GLN 147 -0.35749 100 LEU 145 GLN 147 -1.08636 101 LEU 145 THR 148 -0.41402 102 VAL 146 THR 148 -0.74406 103 VAL 146 ARG 149 -0.44897 104 GLN 147 ARG 149 -1.19233 105 GLN 147 ASN 150 -0.41710 106 THR 148 ASN 150 -0.85224 107 THR 148 GLN 151 -0.31228 108 ARG 149 GLN 151 -1.29379 109 ARG 149 GLY 152 -0.43853 110 ASN 150 GLY 152 -1.04581 111 ASN 150 ASP 153 -0.38555 112 GLN 151 ASP 153 -1.19898 113 GLN 151 HIS 154 -0.61570 114 GLY 152 HIS 154 -1.79969 115 GLY 152 LEU 155 -0.85527 116 ASP 153 LEU 155 -1.41332 117 ASP 153 LEU 156 -0.63117 118 HIS 154 LEU 156 -1.13020 119 HIS 154 HIS 157 -0.57717 120 LEU 155 HIS 157 -1.05327 121 LEU 155 SER 158 -0.48001 122 LEU 156 SER 158 -0.87121 123 LEU 156 THR 159 -0.46241 124 HIS 157 THR 159 -0.94386 125 SER 158 ARG 160 -0.62565 126 SER 158 LYS 161 -0.43981 127 THR 159 LYS 161 -1.39262 128 THR 159 GLN 162 -0.37592 129 ARG 160 GLN 162 -0.59641 130 LYS 161 VAL 163 -1.16097 131 LYS 161 GLU 164 -0.44100 132 GLN 162 GLU 164 -1.01750 133 GLN 162 GLU 165 -0.40395 134 VAL 163 GLU 165 -1.28843 135 VAL 163 ALA 166 -0.42841 136 GLU 164 ALA 166 -1.06884 137 ALA 166 ASP 168 -0.90097 138 ALA 166 LYS 169 -0.45881 139 GLY 167 LYS 169 -0.68396 140 PRO 171 ASP 173 -1.23211 141 PRO 171 ASP 174 -0.64223 142 ALA 172 ASP 174 -1.32048 143 ALA 172 LYS 175 -0.47186 144 ASP 173 LYS 175 -0.88523 145 ASP 173 THR 176 -0.30341 146 ASP 174 THR 176 -0.85605 147 ASP 174 ALA 177 -0.34904 148 LYS 175 ALA 177 -0.94968 149 LYS 175 ILE 178 -0.43511 150 THR 176 ILE 178 -0.99215 151 THR 176 GLU 179 -0.37723 152 ALA 177 GLU 179 -0.96710 153 ALA 177 SER 180 -0.47600 154 ILE 178 SER 180 -1.28200 155 ILE 178 ALA 181 -0.60741 156 GLU 179 ALA 181 -1.16912 157 GLU 179 LEU 182 -0.46278 158 SER 180 LEU 182 -1.06857 159 SER 180 THR 183 -0.43359 160 ALA 181 THR 183 -1.08148 161 ALA 181 ALA 184 -0.48006 162 LEU 182 ALA 184 -1.12796 163 LEU 182 LEU 185 -0.46613 164 THR 183 LEU 185 -1.07820 165 THR 183 GLU 186 -0.43787 166 ALA 184 GLU 186 -1.15980 167 ALA 184 THR 187 -0.63949 168 LEU 185 THR 187 -1.48317 169 LEU 185 ALA 188 -0.65015 170 GLU 186 ALA 188 -1.21712 171 GLU 186 LEU 189 -0.38726 172 THR 187 LEU 189 -1.02356 173 ALA 188 LYS 190 -0.67296 174 ASP 193 ALA 195 -0.99388 175 ASP 193 ALA 196 -0.41060 176 LYS 194 ALA 196 -1.26102 177 LYS 194 ILE 197 -0.61543 178 ALA 195 ILE 197 -1.31429 179 ALA 195 GLU 198 -0.78047 180 ALA 196 GLU 198 -1.33234 181 ALA 196 ALA 199 -0.53078 182 ILE 197 ALA 199 -0.99437 183 ILE 197 LYS 200 -0.54265 184 GLU 198 LYS 200 -1.28588 185 GLU 198 MET 201 -0.41125 186 ALA 199 MET 201 -0.84261 187 ALA 199 GLN 202 -0.37370 188 LYS 200 GLN 202 -1.36213 189 LYS 200 GLU 203 -0.49096 190 MET 201 GLU 203 -1.21111 191 MET 201 LEU 204 -0.57148 192 GLN 202 LEU 204 -1.67698 193 GLN 202 ALA 205 -0.84591 194 GLU 203 ALA 205 -1.43366 195 GLU 203 GLN 206 -0.40013 196 LEU 204 GLN 206 -0.91013 197 LEU 204 VAL 207 -0.34827 198 ALA 205 VAL 207 -0.64911 199 SER 208 LYS 210 -0.95857 200 SER 208 LEU 211 -0.44181 201 GLN 209 LEU 211 -0.98835 202 GLN 209 MET 212 -0.40911 203 LYS 210 MET 212 -1.26475 204 LYS 210 GLU 213 -0.53200 205 LEU 211 GLU 213 -1.32894 206 LEU 211 ILE 214 -0.76101 207 MET 212 ILE 214 -1.37764 208 MET 212 ALA 215 -0.58582 209 GLU 213 ALA 215 -0.97235 Helix 1 121 135 Helix 2 136 160 Helix 3 171 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 46 52 73 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 47 53 74 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 136 helix 137 161 helix 172 191 helix 194 209 helix 210 216 roznica 0.362205642893427 1 roznica 0.362344756245033 1 roznica 0.362490166088579 1 roznica 0.362641832056805 1 roznica 0.362799711791272 1 roznica 0.362963760218977 1 roznica 0.363133928808085 1 roznica 0.363310164834237 1 roznica 0.363492410646628 1 roznica 0.363680602957036 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 GLY 95 LYS 115 162 ILE 96 THR 113 163 ILE 96 ILE 114 164 ILE 96 LYS 115 165 LEU 97 ILE 112 166 LEU 97 THR 113 167 HIS 98 LYS 111 168 HIS 98 ILE 112 169 HIS 98 THR 113 170 VAL 99 GLN 110 171 VAL 99 LYS 111 172 SER 100 GLU 109 173 SER 100 GLN 110 174 ALA 101 LYS 108 175 ALA 101 GLU 109 176 LYS 102 LYS 104 177 LYS 102 SER 106 178 LYS 102 GLY 107 179 LYS 102 LYS 108 180 ASP 103 ASN 105 181 ASP 103 SER 106 182 LYS 104 SER 106 183 ASN 105 GLY 107 184 ILE 114 ALA 116 185 LYS 115 SER 117 186 ALA 116 SER 118 187 LEU 120 GLU 122 188 LEU 120 ASP 123 189 LEU 120 GLU 124 190 ASN 121 ASP 123 191 ASN 121 GLU 124 192 ASN 121 ILE 125 193 GLU 122 GLU 124 194 GLU 122 ILE 125 195 GLU 122 GLN 126 196 ASP 123 ILE 125 197 ASP 123 GLN 126 198 ASP 123 LYS 127 199 GLU 124 GLN 126 200 GLU 124 LYS 127 201 ILE 125 LYS 127 202 ILE 125 MET 128 203 GLN 126 MET 128 204 GLN 126 VAL 129 205 GLN 126 ARG 130 206 LYS 127 VAL 129 207 LYS 127 ARG 130 208 LYS 127 ASP 131 209 MET 128 ARG 130 210 MET 128 ASP 131 211 VAL 129 ASP 131 212 VAL 129 ALA 132 213 ARG 130 ALA 132 214 ARG 130 GLU 133 215 ASP 131 GLU 133 216 ASP 131 ALA 134 217 ASP 131 ASN 135 218 ALA 132 ALA 134 219 ALA 132 ASN 135 220 GLU 133 ASN 135 221 ALA 134 ALA 136 222 ASN 135 GLU 137 223 ASN 135 ALA 138 224 ASN 135 ASP 139 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 ALA 138 ARG 140 230 ALA 138 LYS 141 231 ALA 138 PHE 142 232 ASP 139 LYS 141 233 ASP 139 PHE 142 234 ASP 139 GLU 143 235 ARG 140 PHE 142 236 ARG 140 GLU 143 237 LYS 141 GLU 143 238 LYS 141 GLU 144 239 PHE 142 GLU 144 240 PHE 142 LEU 145 241 GLU 143 LEU 145 242 GLU 143 VAL 146 243 GLU 144 VAL 146 244 GLU 144 GLN 147 245 LEU 145 GLN 147 246 LEU 145 THR 148 247 LEU 145 ARG 149 248 VAL 146 THR 148 249 VAL 146 ARG 149 250 VAL 146 ASN 150 251 GLN 147 ARG 149 252 GLN 147 ASN 150 253 THR 148 ASN 150 254 THR 148 GLN 151 255 ARG 149 GLN 151 256 ARG 149 GLY 152 257 ASN 150 GLY 152 258 ASN 150 ASP 153 259 GLN 151 ASP 153 260 GLN 151 HIS 154 261 GLN 151 LEU 155 262 GLY 152 HIS 154 263 GLY 152 LEU 155 264 GLY 152 LEU 156 265 ASP 153 LEU 155 266 ASP 153 LEU 156 267 ASP 153 HIS 157 268 HIS 154 LEU 156 269 HIS 154 HIS 157 270 HIS 154 SER 158 271 LEU 155 HIS 157 272 LEU 155 SER 158 273 LEU 155 THR 159 274 LEU 156 SER 158 275 LEU 156 THR 159 276 HIS 157 THR 159 277 HIS 157 ARG 160 278 SER 158 ARG 160 279 SER 158 LYS 161 280 SER 158 GLN 162 281 THR 159 LYS 161 282 THR 159 GLN 162 283 ARG 160 GLN 162 284 ARG 160 VAL 163 285 LYS 161 VAL 163 286 LYS 161 GLU 164 287 GLN 162 GLU 164 288 GLN 162 GLU 165 289 VAL 163 GLU 165 290 VAL 163 ALA 166 291 GLU 164 ALA 166 292 GLU 165 GLY 167 293 ALA 166 ASP 168 294 ALA 166 LYS 169 295 GLY 167 LYS 169 296 ASP 168 LEU 170 297 LEU 170 ALA 172 298 LEU 170 ASP 174 299 PRO 171 ASP 173 300 PRO 171 ASP 174 301 PRO 171 LYS 175 302 ALA 172 ASP 174 303 ALA 172 LYS 175 304 ASP 173 LYS 175 305 ASP 173 THR 176 306 ASP 174 THR 176 307 ASP 174 ALA 177 308 LYS 175 ALA 177 309 LYS 175 ILE 178 310 THR 176 ILE 178 311 THR 176 GLU 179 312 ALA 177 GLU 179 313 ALA 177 SER 180 314 ALA 177 ALA 181 315 ILE 178 SER 180 316 ILE 178 ALA 181 317 ILE 178 LEU 182 318 GLU 179 ALA 181 319 GLU 179 LEU 182 320 SER 180 LEU 182 321 SER 180 THR 183 322 ALA 181 THR 183 323 ALA 181 ALA 184 324 LEU 182 ALA 184 325 LEU 182 LEU 185 326 THR 183 LEU 185 327 THR 183 GLU 186 328 THR 183 THR 187 329 ALA 184 GLU 186 330 ALA 184 THR 187 331 ALA 184 ALA 188 332 LEU 185 THR 187 333 LEU 185 ALA 188 334 GLU 186 ALA 188 335 GLU 186 LEU 189 336 THR 187 LEU 189 337 THR 187 LYS 190 338 ALA 188 LYS 190 339 LEU 189 GLY 191 340 GLY 191 ASP 193 341 GLU 192 LYS 194 342 ASP 193 ALA 195 343 ASP 193 ALA 196 344 LYS 194 ALA 196 345 LYS 194 ILE 197 346 LYS 194 GLU 198 347 ALA 195 ILE 197 348 ALA 195 GLU 198 349 ALA 195 ALA 199 350 ALA 196 GLU 198 351 ALA 196 ALA 199 352 ALA 196 LYS 200 353 ILE 197 ALA 199 354 ILE 197 LYS 200 355 ILE 197 MET 201 356 GLU 198 LYS 200 357 GLU 198 MET 201 358 ALA 199 MET 201 359 ALA 199 GLN 202 360 LYS 200 GLN 202 361 LYS 200 GLU 203 362 MET 201 GLU 203 363 MET 201 LEU 204 364 MET 201 ALA 205 365 GLN 202 LEU 204 366 GLN 202 ALA 205 367 GLN 202 GLN 206 368 GLU 203 ALA 205 369 GLU 203 GLN 206 370 LEU 204 GLN 206 371 LEU 204 VAL 207 372 ALA 205 VAL 207 373 ALA 205 SER 208 374 GLN 206 SER 208 375 VAL 207 GLN 209 376 SER 208 LYS 210 377 SER 208 LEU 211 378 GLN 209 LEU 211 379 GLN 209 MET 212 380 LYS 210 MET 212 381 LYS 210 GLU 213 382 LYS 210 ILE 214 383 LEU 211 GLU 213 384 LEU 211 ILE 214 385 LEU 211 ALA 215 386 MET 212 ILE 214 387 MET 212 ALA 215 388 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.688538618998 VDW energy between peptide-group centers: -393.020438338333 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.43093 2 VAL 7 ASN 28 -0.56789 3 VAL 7 THR 29 -0.55919 4 PRO 9 LYS 27 -0.37172 5 LEU 10 ALA 26 -0.39614 6 LEU 10 GLN 55 -0.50081 7 LEU 10 GLY 56 -0.31166 8 SER 11 ILE 25 -0.74640 9 SER 11 GLN 55 -0.82701 10 LEU 12 THR 23 -0.48507 11 LEU 12 LEU 24 -0.41273 12 LEU 12 LEU 54 -0.64801 13 GLY 13 MET 21 -0.34647 14 GLY 13 THR 22 -0.43956 15 GLY 13 VAL 53 -0.57507 16 ILE 14 MET 21 -0.43963 17 GLU 15 GLY 19 -0.45483 18 GLU 15 VAL 20 -0.92415 19 THR 16 GLY 18 -1.18768 20 GLY 19 ARG 60 -0.63877 21 VAL 20 LYS 59 -0.41707 22 VAL 20 ARG 60 -0.54661 23 ALA 26 ASN 28 -0.50826 24 PRO 32 ILE 91 -0.35573 25 THR 33 ASP 90 -0.47238 26 LYS 34 THR 88 -0.32195 27 LYS 34 PHE 89 -0.49272 28 HIS 35 THR 88 -0.45404 29 SER 36 VAL 87 -0.37435 30 PHE 39 ARG 219 -0.68434 31 SER 40 LEU 220 -0.34220 32 THR 41 ARG 80 -0.30930 33 THR 41 LEU 220 -0.31058 34 GLU 43 ASN 45 -0.79114 35 GLU 43 PRO 79 -0.45495 36 SER 47 ASP 73 -0.34041 37 SER 47 GLY 74 -0.33484 38 ALA 48 LEU 72 -0.49154 39 VAL 49 ASN 71 -0.30196 40 VAL 49 THR 223 -0.74817 41 SER 50 PHE 70 -0.85499 42 ILE 51 GLN 69 -1.06887 43 HIS 52 GLY 68 -0.58780 44 VAL 53 SER 66 -0.83442 45 LEU 54 ASN 64 -0.32803 46 LEU 54 LYS 65 -0.54062 47 GLN 55 ASN 64 -0.30454 48 ARG 60 ALA 62 -0.87775 49 ALA 61 ASP 63 -0.93215 50 ILE 85 ALA 101 -0.41614 51 GLU 86 ALA 101 -0.32392 52 PHE 89 HIS 98 -0.39603 53 ASP 90 LEU 97 -0.59761 54 ILE 91 GLY 95 -0.43194 55 ILE 91 ILE 96 -0.44963 56 ASP 92 ASP 94 -0.78223 57 GLY 95 LYS 115 -0.31987 58 ILE 96 ILE 114 -0.35455 59 LEU 97 THR 113 -0.59784 60 HIS 98 ILE 112 -0.62429 61 VAL 99 LYS 111 -0.50058 62 SER 100 GLU 109 -0.34566 63 SER 100 GLN 110 -0.53695 64 ALA 101 LYS 108 -0.30016 65 LYS 102 GLY 107 -0.44299 66 ASP 103 ASN 105 -0.73468 67 LYS 115 SER 117 -0.93956 68 LEU 120 GLU 124 -0.43297 69 ASN 121 ASP 123 -1.04110 70 ASN 121 GLU 124 -0.56243 71 GLU 122 GLU 124 -1.34392 72 GLU 122 ILE 125 -0.59274 73 ASP 123 ILE 125 -1.30308 74 ASP 123 GLN 126 -0.59687 75 GLU 124 GLN 126 -1.64545 76 GLU 124 LYS 127 -0.68775 77 ILE 125 LYS 127 -1.28709 78 ILE 125 MET 128 -0.38325 79 GLN 126 MET 128 -1.11953 80 GLN 126 VAL 129 -0.59708 81 LYS 127 VAL 129 -1.46730 82 LYS 127 ARG 130 -0.48519 83 MET 128 ARG 130 -0.77978 84 MET 128 ASP 131 -0.42368 85 VAL 129 ASP 131 -1.05187 86 VAL 129 ALA 132 -0.31011 87 ARG 130 ALA 132 -0.64195 88 ARG 130 GLU 133 -0.33298 89 ASP 131 GLU 133 -1.45556 90 ASP 131 ALA 134 -0.45654 91 ALA 132 ALA 134 -0.90643 92 ALA 132 ASN 135 -0.50731 93 GLU 133 ASN 135 -1.14839 94 ASN 135 GLU 137 -1.45719 95 ASN 135 ALA 138 -0.57606 96 ALA 136 ALA 138 -1.05170 97 ALA 136 ASP 139 -0.47933 98 GLU 137 ASP 139 -1.39936 99 GLU 137 ARG 140 -0.48552 100 ALA 138 ARG 140 -1.11902 101 ALA 138 LYS 141 -0.54593 102 ASP 139 LYS 141 -1.23448 103 ASP 139 PHE 142 -0.50505 104 ARG 140 PHE 142 -0.91005 105 ARG 140 GLU 143 -0.57412 106 LYS 141 GLU 143 -1.64776 107 LYS 141 GLU 144 -0.41528 108 PHE 142 GLU 144 -0.78602 109 PHE 142 LEU 145 -0.35023 110 GLU 143 LEU 145 -1.31297 111 GLU 143 VAL 146 -0.37578 112 GLU 144 VAL 146 -0.76864 113 GLU 144 GLN 147 -0.35757 114 LEU 145 GLN 147 -1.08833 115 LEU 145 THR 148 -0.41236 116 VAL 146 THR 148 -0.73804 117 VAL 146 ARG 149 -0.44850 118 GLN 147 ARG 149 -1.19297 119 GLN 147 ASN 150 -0.41747 120 THR 148 ASN 150 -0.85048 121 THR 148 GLN 151 -0.31335 122 ARG 149 GLN 151 -1.30413 123 ARG 149 GLY 152 -0.43894 124 ASN 150 GLY 152 -1.03286 125 ASN 150 ASP 153 -0.38087 126 GLN 151 ASP 153 -1.17865 127 GLN 151 HIS 154 -0.60838 128 GLY 152 HIS 154 -1.79005 129 GLY 152 LEU 155 -0.85109 130 ASP 153 LEU 155 -1.40501 131 ASP 153 LEU 156 -0.63138 132 HIS 154 LEU 156 -1.12972 133 HIS 154 HIS 157 -0.58165 134 LEU 155 HIS 157 -1.06000 135 LEU 155 SER 158 -0.48422 136 LEU 156 SER 158 -0.87434 137 LEU 156 THR 159 -0.46697 138 HIS 157 THR 159 -0.94643 139 SER 158 ARG 160 -0.61897 140 SER 158 LYS 161 -0.43439 141 THR 159 LYS 161 -1.37756 142 THR 159 GLN 162 -0.37307 143 ARG 160 GLN 162 -0.59470 144 LYS 161 VAL 163 -1.17004 145 LYS 161 GLU 164 -0.44498 146 GLN 162 GLU 164 -1.01286 147 GLN 162 GLU 165 -0.40348 148 VAL 163 GLU 165 -1.28820 149 VAL 163 ALA 166 -0.42913 150 GLU 164 ALA 166 -1.08038 151 ALA 166 ASP 168 -0.89662 152 ALA 166 LYS 169 -0.45316 153 GLY 167 LYS 169 -0.68111 154 PRO 171 ASP 173 -1.24645 155 PRO 171 ASP 174 -0.64582 156 ALA 172 ASP 174 -1.30925 157 ALA 172 LYS 175 -0.47157 158 ASP 173 LYS 175 -0.88660 159 ASP 173 THR 176 -0.30200 160 ASP 174 THR 176 -0.85346 161 ASP 174 ALA 177 -0.34757 162 LYS 175 ALA 177 -0.94366 163 LYS 175 ILE 178 -0.43119 164 THR 176 ILE 178 -0.98293 165 THR 176 GLU 179 -0.37528 166 ALA 177 GLU 179 -0.96577 167 ALA 177 SER 180 -0.47936 168 ILE 178 SER 180 -1.29704 169 ILE 178 ALA 181 -0.61203 170 GLU 179 ALA 181 -1.16875 171 GLU 179 LEU 182 -0.46378 172 SER 180 LEU 182 -1.07209 173 SER 180 THR 183 -0.43086 174 ALA 181 THR 183 -1.06928 175 ALA 181 ALA 184 -0.47736 176 LEU 182 ALA 184 -1.12410 177 LEU 182 LEU 185 -0.47017 178 THR 183 LEU 185 -1.09272 179 THR 183 GLU 186 -0.44074 180 ALA 184 GLU 186 -1.15590 181 ALA 184 THR 187 -0.64434 182 LEU 185 THR 187 -1.48335 183 LEU 185 ALA 188 -0.64756 184 GLU 186 ALA 188 -1.21460 185 GLU 186 LEU 189 -0.38552 186 THR 187 LEU 189 -1.01461 187 ALA 188 LYS 190 -0.67173 188 ASP 193 ALA 195 -0.99383 189 ASP 193 ALA 196 -0.40788 190 LYS 194 ALA 196 -1.24846 191 LYS 194 ILE 197 -0.61213 192 ALA 195 ILE 197 -1.30878 193 ALA 195 GLU 198 -0.78586 194 ALA 196 GLU 198 -1.35205 195 ALA 196 ALA 199 -0.53369 196 ILE 197 ALA 199 -0.99583 197 ILE 197 LYS 200 -0.54178 198 GLU 198 LYS 200 -1.27694 199 GLU 198 MET 201 -0.40550 200 ALA 199 MET 201 -0.83477 201 ALA 199 GLN 202 -0.37271 202 LYS 200 GLN 202 -1.36692 203 LYS 200 GLU 203 -0.49525 204 MET 201 GLU 203 -1.21646 205 MET 201 LEU 204 -0.57637 206 GLN 202 LEU 204 -1.67715 207 GLN 202 ALA 205 -0.85167 208 GLU 203 ALA 205 -1.44254 209 GLU 203 GLN 206 -0.39740 210 LEU 204 GLN 206 -0.90345 211 LEU 204 VAL 207 -0.34807 212 ALA 205 VAL 207 -0.65293 213 SER 208 LYS 210 -0.95933 214 SER 208 LEU 211 -0.44090 215 GLN 209 LEU 211 -0.99181 216 GLN 209 MET 212 -0.40965 217 LYS 210 MET 212 -1.25184 218 LYS 210 GLU 213 -0.53289 219 LEU 211 GLU 213 -1.33435 220 LEU 211 ILE 214 -0.76211 221 MET 212 ILE 214 -1.37066 222 MET 212 ALA 215 -0.58410 223 GLU 213 ALA 215 -0.96236 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.43093 2 VAL 7 ASN 28 -0.56789 3 PRO 9 LYS 27 -0.37172 4 LEU 10 ALA 26 -0.39614 5 LEU 10 GLY 56 -0.31166 6 SER 11 ILE 25 -0.74640 7 SER 11 GLN 55 -0.82701 8 LEU 12 THR 23 -0.48507 9 LEU 12 LEU 54 -0.64801 10 GLY 13 THR 22 -0.43956 11 GLY 13 VAL 53 -0.57507 12 ILE 14 MET 21 -0.43963 13 GLU 15 VAL 20 -0.92415 14 THR 16 GLY 18 -1.18768 15 GLY 19 ARG 60 -0.63877 16 VAL 20 LYS 59 -0.41707 17 ALA 26 ASN 28 -0.50826 18 PRO 32 ILE 91 -0.35573 19 THR 33 ASP 90 -0.47238 20 LYS 34 PHE 89 -0.49272 21 HIS 35 THR 88 -0.45404 22 SER 36 VAL 87 -0.37435 23 PHE 39 ARG 219 -0.68434 24 SER 40 LEU 220 -0.34220 25 THR 41 ARG 80 -0.30930 26 GLU 43 ASN 45 -0.79114 27 GLU 43 PRO 79 -0.45495 28 SER 47 ASP 73 -0.34041 29 ALA 48 LEU 72 -0.49154 30 VAL 49 ASN 71 -0.30196 31 VAL 49 THR 223 -0.74817 32 SER 50 PHE 70 -0.85499 33 ILE 51 GLN 69 -1.06887 34 HIS 52 GLY 68 -0.58780 35 VAL 53 SER 66 -0.83442 36 LEU 54 LYS 65 -0.54062 37 GLN 55 ASN 64 -0.30454 38 ARG 60 ALA 62 -0.87775 39 ALA 61 ASP 63 -0.93215 40 ILE 85 ALA 101 -0.41614 41 PHE 89 HIS 98 -0.39603 42 ASP 90 LEU 97 -0.59761 43 ILE 91 ILE 96 -0.44963 44 ASP 92 ASP 94 -0.78223 45 GLY 95 LYS 115 -0.31987 46 ILE 96 ILE 114 -0.35455 47 LEU 97 THR 113 -0.59784 48 HIS 98 ILE 112 -0.62429 49 VAL 99 LYS 111 -0.50058 50 SER 100 GLN 110 -0.53695 51 ALA 101 LYS 108 -0.30016 52 LYS 102 GLY 107 -0.44299 53 ASP 103 ASN 105 -0.73468 54 LYS 115 SER 117 -0.93956 55 LEU 120 GLU 124 -0.43297 56 ASN 121 ASP 123 -1.04110 57 ASN 121 GLU 124 -0.56243 58 GLU 122 GLU 124 -1.34392 59 GLU 122 ILE 125 -0.59274 60 ASP 123 ILE 125 -1.30308 61 ASP 123 GLN 126 -0.59687 62 GLU 124 GLN 126 -1.64545 63 GLU 124 LYS 127 -0.68775 64 ILE 125 LYS 127 -1.28709 65 ILE 125 MET 128 -0.38325 66 GLN 126 MET 128 -1.11953 67 GLN 126 VAL 129 -0.59708 68 LYS 127 VAL 129 -1.46730 69 LYS 127 ARG 130 -0.48519 70 MET 128 ARG 130 -0.77978 71 MET 128 ASP 131 -0.42368 72 VAL 129 ASP 131 -1.05187 73 VAL 129 ALA 132 -0.31011 74 ARG 130 ALA 132 -0.64195 75 ARG 130 GLU 133 -0.33298 76 ASP 131 GLU 133 -1.45556 77 ASP 131 ALA 134 -0.45654 78 ALA 132 ALA 134 -0.90643 79 ALA 132 ASN 135 -0.50731 80 GLU 133 ASN 135 -1.14839 81 ASN 135 GLU 137 -1.45719 82 ASN 135 ALA 138 -0.57606 83 ALA 136 ALA 138 -1.05170 84 ALA 136 ASP 139 -0.47933 85 GLU 137 ASP 139 -1.39936 86 GLU 137 ARG 140 -0.48552 87 ALA 138 ARG 140 -1.11902 88 ALA 138 LYS 141 -0.54593 89 ASP 139 LYS 141 -1.23448 90 ASP 139 PHE 142 -0.50505 91 ARG 140 PHE 142 -0.91005 92 ARG 140 GLU 143 -0.57412 93 LYS 141 GLU 143 -1.64776 94 LYS 141 GLU 144 -0.41528 95 PHE 142 GLU 144 -0.78602 96 PHE 142 LEU 145 -0.35023 97 GLU 143 LEU 145 -1.31297 98 GLU 143 VAL 146 -0.37578 99 GLU 144 VAL 146 -0.76864 100 GLU 144 GLN 147 -0.35757 101 LEU 145 GLN 147 -1.08833 102 LEU 145 THR 148 -0.41236 103 VAL 146 THR 148 -0.73804 104 VAL 146 ARG 149 -0.44850 105 GLN 147 ARG 149 -1.19297 106 GLN 147 ASN 150 -0.41747 107 THR 148 ASN 150 -0.85048 108 THR 148 GLN 151 -0.31335 109 ARG 149 GLN 151 -1.30413 110 ARG 149 GLY 152 -0.43894 111 ASN 150 GLY 152 -1.03286 112 ASN 150 ASP 153 -0.38087 113 GLN 151 ASP 153 -1.17865 114 GLN 151 HIS 154 -0.60838 115 GLY 152 HIS 154 -1.79005 116 GLY 152 LEU 155 -0.85109 117 ASP 153 LEU 155 -1.40501 118 ASP 153 LEU 156 -0.63138 119 HIS 154 LEU 156 -1.12972 120 HIS 154 HIS 157 -0.58165 121 LEU 155 HIS 157 -1.06000 122 LEU 155 SER 158 -0.48422 123 LEU 156 SER 158 -0.87434 124 LEU 156 THR 159 -0.46697 125 HIS 157 THR 159 -0.94643 126 SER 158 ARG 160 -0.61897 127 SER 158 LYS 161 -0.43439 128 THR 159 LYS 161 -1.37756 129 THR 159 GLN 162 -0.37307 130 ARG 160 GLN 162 -0.59470 131 LYS 161 VAL 163 -1.17004 132 LYS 161 GLU 164 -0.44498 133 GLN 162 GLU 164 -1.01286 134 GLN 162 GLU 165 -0.40348 135 VAL 163 GLU 165 -1.28820 136 VAL 163 ALA 166 -0.42913 137 GLU 164 ALA 166 -1.08038 138 ALA 166 ASP 168 -0.89662 139 ALA 166 LYS 169 -0.45316 140 GLY 167 LYS 169 -0.68111 141 PRO 171 ASP 173 -1.24645 142 PRO 171 ASP 174 -0.64582 143 ALA 172 ASP 174 -1.30925 144 ALA 172 LYS 175 -0.47157 145 ASP 173 LYS 175 -0.88660 146 ASP 173 THR 176 -0.30200 147 ASP 174 THR 176 -0.85346 148 ASP 174 ALA 177 -0.34757 149 LYS 175 ALA 177 -0.94366 150 LYS 175 ILE 178 -0.43119 151 THR 176 ILE 178 -0.98293 152 THR 176 GLU 179 -0.37528 153 ALA 177 GLU 179 -0.96577 154 ALA 177 SER 180 -0.47936 155 ILE 178 SER 180 -1.29704 156 ILE 178 ALA 181 -0.61203 157 GLU 179 ALA 181 -1.16875 158 GLU 179 LEU 182 -0.46378 159 SER 180 LEU 182 -1.07209 160 SER 180 THR 183 -0.43086 161 ALA 181 THR 183 -1.06928 162 ALA 181 ALA 184 -0.47736 163 LEU 182 ALA 184 -1.12410 164 LEU 182 LEU 185 -0.47017 165 THR 183 LEU 185 -1.09272 166 THR 183 GLU 186 -0.44074 167 ALA 184 GLU 186 -1.15590 168 ALA 184 THR 187 -0.64434 169 LEU 185 THR 187 -1.48335 170 LEU 185 ALA 188 -0.64756 171 GLU 186 ALA 188 -1.21460 172 GLU 186 LEU 189 -0.38552 173 THR 187 LEU 189 -1.01461 174 ALA 188 LYS 190 -0.67173 175 ASP 193 ALA 195 -0.99383 176 ASP 193 ALA 196 -0.40788 177 LYS 194 ALA 196 -1.24846 178 LYS 194 ILE 197 -0.61213 179 ALA 195 ILE 197 -1.30878 180 ALA 195 GLU 198 -0.78586 181 ALA 196 GLU 198 -1.35205 182 ALA 196 ALA 199 -0.53369 183 ILE 197 ALA 199 -0.99583 184 ILE 197 LYS 200 -0.54178 185 GLU 198 LYS 200 -1.27694 186 GLU 198 MET 201 -0.40550 187 ALA 199 MET 201 -0.83477 188 ALA 199 GLN 202 -0.37271 189 LYS 200 GLN 202 -1.36692 190 LYS 200 GLU 203 -0.49525 191 MET 201 GLU 203 -1.21646 192 MET 201 LEU 204 -0.57637 193 GLN 202 LEU 204 -1.67715 194 GLN 202 ALA 205 -0.85167 195 GLU 203 ALA 205 -1.44254 196 GLU 203 GLN 206 -0.39740 197 LEU 204 GLN 206 -0.90345 198 LEU 204 VAL 207 -0.34807 199 ALA 205 VAL 207 -0.65293 200 SER 208 LYS 210 -0.95933 201 SER 208 LEU 211 -0.44090 202 GLN 209 LEU 211 -0.99181 203 GLN 209 MET 212 -0.40965 204 LYS 210 MET 212 -1.25184 205 LYS 210 GLU 213 -0.53289 206 LEU 211 GLU 213 -1.33435 207 LEU 211 ILE 214 -0.76211 208 MET 212 ILE 214 -1.37066 209 MET 212 ALA 215 -0.58410 210 GLU 213 ALA 215 -0.96236 Helix 1 121 135 Helix 2 136 160 Helix 3 171 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 46 52 73 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 47 53 74 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 136 helix 137 161 helix 172 191 helix 194 209 helix 210 216 roznica 0.363874726263391 1 roznica 0.364074649791473 1 roznica 0.364280289485751 1 roznica 0.364491553302583 1 roznica 0.364708340788203 1 roznica 0.364930542745245 1 roznica 0.365158040987415 1 roznica 0.365390708184189 1 roznica 0.365628407791203 1 roznica 0.365870994087229 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 GLY 95 LYS 115 162 ILE 96 THR 113 163 ILE 96 ILE 114 164 ILE 96 LYS 115 165 LEU 97 ILE 112 166 LEU 97 THR 113 167 HIS 98 LYS 111 168 HIS 98 ILE 112 169 HIS 98 THR 113 170 VAL 99 GLN 110 171 VAL 99 LYS 111 172 SER 100 GLU 109 173 SER 100 GLN 110 174 ALA 101 LYS 108 175 ALA 101 GLU 109 176 LYS 102 LYS 104 177 LYS 102 SER 106 178 LYS 102 GLY 107 179 LYS 102 LYS 108 180 ASP 103 ASN 105 181 ASP 103 SER 106 182 LYS 104 SER 106 183 ASN 105 GLY 107 184 ILE 114 ALA 116 185 LYS 115 SER 117 186 ALA 116 SER 118 187 LEU 120 GLU 122 188 LEU 120 ASP 123 189 LEU 120 GLU 124 190 ASN 121 ASP 123 191 ASN 121 GLU 124 192 ASN 121 ILE 125 193 GLU 122 GLU 124 194 GLU 122 ILE 125 195 GLU 122 GLN 126 196 ASP 123 ILE 125 197 ASP 123 GLN 126 198 ASP 123 LYS 127 199 GLU 124 GLN 126 200 GLU 124 LYS 127 201 ILE 125 LYS 127 202 ILE 125 MET 128 203 GLN 126 MET 128 204 GLN 126 VAL 129 205 GLN 126 ARG 130 206 LYS 127 VAL 129 207 LYS 127 ARG 130 208 LYS 127 ASP 131 209 MET 128 ARG 130 210 MET 128 ASP 131 211 VAL 129 ASP 131 212 VAL 129 ALA 132 213 ARG 130 ALA 132 214 ARG 130 GLU 133 215 ASP 131 GLU 133 216 ASP 131 ALA 134 217 ASP 131 ASN 135 218 ALA 132 ALA 134 219 ALA 132 ASN 135 220 GLU 133 ASN 135 221 ALA 134 ALA 136 222 ASN 135 GLU 137 223 ASN 135 ALA 138 224 ASN 135 ASP 139 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 ALA 138 ARG 140 230 ALA 138 LYS 141 231 ALA 138 PHE 142 232 ASP 139 LYS 141 233 ASP 139 PHE 142 234 ASP 139 GLU 143 235 ARG 140 PHE 142 236 ARG 140 GLU 143 237 LYS 141 GLU 143 238 LYS 141 GLU 144 239 PHE 142 GLU 144 240 PHE 142 LEU 145 241 GLU 143 LEU 145 242 GLU 143 VAL 146 243 GLU 144 VAL 146 244 GLU 144 GLN 147 245 LEU 145 GLN 147 246 LEU 145 THR 148 247 LEU 145 ARG 149 248 VAL 146 THR 148 249 VAL 146 ARG 149 250 VAL 146 ASN 150 251 GLN 147 ARG 149 252 GLN 147 ASN 150 253 THR 148 ASN 150 254 THR 148 GLN 151 255 ARG 149 GLN 151 256 ARG 149 GLY 152 257 ASN 150 GLY 152 258 ASN 150 ASP 153 259 GLN 151 ASP 153 260 GLN 151 HIS 154 261 GLN 151 LEU 155 262 GLY 152 HIS 154 263 GLY 152 LEU 155 264 GLY 152 LEU 156 265 ASP 153 LEU 155 266 ASP 153 LEU 156 267 ASP 153 HIS 157 268 HIS 154 LEU 156 269 HIS 154 HIS 157 270 HIS 154 SER 158 271 LEU 155 HIS 157 272 LEU 155 SER 158 273 LEU 155 THR 159 274 LEU 156 SER 158 275 LEU 156 THR 159 276 HIS 157 THR 159 277 HIS 157 ARG 160 278 SER 158 ARG 160 279 SER 158 LYS 161 280 SER 158 GLN 162 281 THR 159 LYS 161 282 THR 159 GLN 162 283 ARG 160 GLN 162 284 ARG 160 VAL 163 285 LYS 161 VAL 163 286 LYS 161 GLU 164 287 GLN 162 GLU 164 288 GLN 162 GLU 165 289 VAL 163 GLU 165 290 VAL 163 ALA 166 291 GLU 164 ALA 166 292 GLU 165 GLY 167 293 ALA 166 ASP 168 294 ALA 166 LYS 169 295 GLY 167 LYS 169 296 ASP 168 LEU 170 297 LEU 170 ALA 172 298 LEU 170 ASP 174 299 PRO 171 ASP 173 300 PRO 171 ASP 174 301 PRO 171 LYS 175 302 ALA 172 ASP 174 303 ALA 172 LYS 175 304 ASP 173 LYS 175 305 ASP 173 THR 176 306 ASP 174 THR 176 307 ASP 174 ALA 177 308 LYS 175 ALA 177 309 LYS 175 ILE 178 310 THR 176 ILE 178 311 THR 176 GLU 179 312 ALA 177 GLU 179 313 ALA 177 SER 180 314 ALA 177 ALA 181 315 ILE 178 SER 180 316 ILE 178 ALA 181 317 ILE 178 LEU 182 318 GLU 179 ALA 181 319 GLU 179 LEU 182 320 SER 180 LEU 182 321 SER 180 THR 183 322 ALA 181 THR 183 323 ALA 181 ALA 184 324 LEU 182 ALA 184 325 LEU 182 LEU 185 326 THR 183 LEU 185 327 THR 183 GLU 186 328 THR 183 THR 187 329 ALA 184 GLU 186 330 ALA 184 THR 187 331 ALA 184 ALA 188 332 LEU 185 THR 187 333 LEU 185 ALA 188 334 GLU 186 ALA 188 335 GLU 186 LEU 189 336 THR 187 LEU 189 337 THR 187 LYS 190 338 ALA 188 LYS 190 339 LEU 189 GLY 191 340 GLY 191 ASP 193 341 GLU 192 LYS 194 342 ASP 193 ALA 195 343 ASP 193 ALA 196 344 LYS 194 ALA 196 345 LYS 194 ILE 197 346 LYS 194 GLU 198 347 ALA 195 ILE 197 348 ALA 195 GLU 198 349 ALA 195 ALA 199 350 ALA 196 GLU 198 351 ALA 196 ALA 199 352 ALA 196 LYS 200 353 ILE 197 ALA 199 354 ILE 197 LYS 200 355 ILE 197 MET 201 356 GLU 198 LYS 200 357 GLU 198 MET 201 358 ALA 199 MET 201 359 ALA 199 GLN 202 360 LYS 200 GLN 202 361 LYS 200 GLU 203 362 MET 201 GLU 203 363 MET 201 LEU 204 364 MET 201 ALA 205 365 GLN 202 LEU 204 366 GLN 202 ALA 205 367 GLN 202 GLN 206 368 GLU 203 ALA 205 369 GLU 203 GLN 206 370 LEU 204 GLN 206 371 LEU 204 VAL 207 372 ALA 205 VAL 207 373 ALA 205 SER 208 374 GLN 206 SER 208 375 VAL 207 GLN 209 376 SER 208 LYS 210 377 SER 208 LEU 211 378 GLN 209 LEU 211 379 GLN 209 MET 212 380 LYS 210 MET 212 381 LYS 210 GLU 213 382 LYS 210 ILE 214 383 LEU 211 GLU 213 384 LEU 211 ILE 214 385 LEU 211 ALA 215 386 MET 212 ILE 214 387 MET 212 ALA 215 388 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.729454353510 VDW energy between peptide-group centers: -392.941765122749 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.42816 2 VAL 7 ASN 28 -0.56194 3 VAL 7 THR 29 -0.55520 4 PRO 9 LYS 27 -0.37281 5 LEU 10 ALA 26 -0.39735 6 LEU 10 GLN 55 -0.50117 7 LEU 10 GLY 56 -0.31117 8 SER 11 ILE 25 -0.74052 9 SER 11 GLN 55 -0.83313 10 LEU 12 THR 23 -0.48331 11 LEU 12 LEU 24 -0.40788 12 LEU 12 LEU 54 -0.65262 13 GLY 13 MET 21 -0.35057 14 GLY 13 THR 22 -0.44221 15 GLY 13 VAL 53 -0.57146 16 ILE 14 MET 21 -0.44193 17 GLU 15 GLY 19 -0.45001 18 GLU 15 VAL 20 -0.90967 19 THR 16 GLY 18 -1.17211 20 GLY 19 ARG 60 -0.64161 21 VAL 20 LYS 59 -0.41906 22 VAL 20 ARG 60 -0.54952 23 ALA 26 ASN 28 -0.50698 24 PRO 32 ILE 91 -0.35482 25 THR 33 ASP 90 -0.47460 26 LYS 34 THR 88 -0.31921 27 LYS 34 PHE 89 -0.49170 28 HIS 35 THR 88 -0.45337 29 SER 36 VAL 87 -0.37526 30 PHE 39 ARG 219 -0.68602 31 SER 40 LEU 220 -0.34531 32 THR 41 ARG 80 -0.30722 33 THR 41 LEU 220 -0.31329 34 GLU 43 ASN 45 -0.78419 35 GLU 43 PRO 79 -0.46734 36 SER 47 ASP 73 -0.33969 37 SER 47 GLY 74 -0.33482 38 ALA 48 LEU 72 -0.49238 39 VAL 49 ASN 71 -0.30189 40 VAL 49 THR 223 -0.74550 41 SER 50 PHE 70 -0.85319 42 ILE 51 GLN 69 -1.06513 43 HIS 52 GLY 68 -0.58422 44 VAL 53 SER 66 -0.83541 45 LEU 54 ASN 64 -0.32657 46 LEU 54 LYS 65 -0.54323 47 GLN 55 ASN 64 -0.30325 48 ARG 60 ALA 62 -0.87945 49 ALA 61 ASP 63 -0.93435 50 ILE 85 ALA 101 -0.41065 51 GLU 86 ALA 101 -0.32240 52 PHE 89 HIS 98 -0.39653 53 ASP 90 LEU 97 -0.59722 54 ILE 91 GLY 95 -0.43317 55 ILE 91 ILE 96 -0.45015 56 ASP 92 ASP 94 -0.78453 57 GLY 95 LYS 115 -0.31728 58 ILE 96 ILE 114 -0.35475 59 LEU 97 THR 113 -0.59894 60 HIS 98 ILE 112 -0.62411 61 VAL 99 LYS 111 -0.50100 62 SER 100 GLU 109 -0.34449 63 SER 100 GLN 110 -0.54187 64 ALA 101 LYS 108 -0.30211 65 LYS 102 GLY 107 -0.44597 66 ASP 103 ASN 105 -0.73957 67 LYS 115 SER 117 -0.93129 68 LEU 120 GLU 124 -0.43761 69 ASN 121 ASP 123 -1.04094 70 ASN 121 GLU 124 -0.57440 71 GLU 122 GLU 124 -1.38486 72 GLU 122 ILE 125 -0.59880 73 ASP 123 ILE 125 -1.27266 74 ASP 123 GLN 126 -0.59261 75 GLU 124 GLN 126 -1.63330 76 GLU 124 LYS 127 -0.68443 77 ILE 125 LYS 127 -1.29809 78 ILE 125 MET 128 -0.38079 79 GLN 126 MET 128 -1.12694 80 GLN 126 VAL 129 -0.60094 81 LYS 127 VAL 129 -1.47781 82 LYS 127 ARG 130 -0.48754 83 MET 128 ARG 130 -0.78111 84 MET 128 ASP 131 -0.42611 85 VAL 129 ASP 131 -1.06479 86 VAL 129 ALA 132 -0.30909 87 ARG 130 ALA 132 -0.63252 88 ARG 130 GLU 133 -0.32748 89 ASP 131 GLU 133 -1.45361 90 ASP 131 ALA 134 -0.45551 91 ALA 132 ALA 134 -0.90769 92 ALA 132 ASN 135 -0.51415 93 GLU 133 ASN 135 -1.17619 94 ASN 135 GLU 137 -1.44511 95 ASN 135 ALA 138 -0.57037 96 ALA 136 ALA 138 -1.05526 97 ALA 136 ASP 139 -0.48119 98 GLU 137 ASP 139 -1.42373 99 GLU 137 ARG 140 -0.49151 100 ALA 138 ARG 140 -1.12279 101 ALA 138 LYS 141 -0.54950 102 ASP 139 LYS 141 -1.23740 103 ASP 139 PHE 142 -0.49479 104 ARG 140 PHE 142 -0.89207 105 ARG 140 GLU 143 -0.56626 106 LYS 141 GLU 143 -1.63471 107 LYS 141 GLU 144 -0.41730 108 PHE 142 GLU 144 -0.79319 109 PHE 142 LEU 145 -0.35434 110 GLU 143 LEU 145 -1.34795 111 GLU 143 VAL 146 -0.38257 112 GLU 144 VAL 146 -0.76233 113 GLU 144 GLN 147 -0.35771 114 LEU 145 GLN 147 -1.08946 115 LEU 145 THR 148 -0.41043 116 VAL 146 THR 148 -0.73424 117 VAL 146 ARG 149 -0.44780 118 GLN 147 ARG 149 -1.19037 119 GLN 147 ASN 150 -0.41714 120 THR 148 ASN 150 -0.84983 121 THR 148 GLN 151 -0.31395 122 ARG 149 GLN 151 -1.31672 123 ARG 149 GLY 152 -0.44098 124 ASN 150 GLY 152 -1.02309 125 ASN 150 ASP 153 -0.37612 126 GLN 151 ASP 153 -1.15597 127 GLN 151 HIS 154 -0.60049 128 GLY 152 HIS 154 -1.77408 129 GLY 152 LEU 155 -0.84624 130 ASP 153 LEU 155 -1.39650 131 ASP 153 LEU 156 -0.63235 132 HIS 154 LEU 156 -1.13072 133 HIS 154 HIS 157 -0.58591 134 LEU 155 HIS 157 -1.06297 135 LEU 155 SER 158 -0.48813 136 LEU 156 SER 158 -0.87946 137 LEU 156 THR 159 -0.47257 138 HIS 157 THR 159 -0.94964 139 SER 158 ARG 160 -0.60783 140 SER 158 LYS 161 -0.42704 141 THR 159 LYS 161 -1.36571 142 THR 159 GLN 162 -0.37010 143 ARG 160 GLN 162 -0.59197 144 LYS 161 VAL 163 -1.18791 145 LYS 161 GLU 164 -0.45020 146 GLN 162 GLU 164 -1.00672 147 GLN 162 GLU 165 -0.40188 148 VAL 163 GLU 165 -1.28498 149 VAL 163 ALA 166 -0.42900 150 GLU 164 ALA 166 -1.09516 151 ALA 166 ASP 168 -0.89570 152 ALA 166 LYS 169 -0.44809 153 GLY 167 LYS 169 -0.67749 154 PRO 171 ASP 173 -1.26432 155 PRO 171 ASP 174 -0.64956 156 ALA 172 ASP 174 -1.29997 157 ALA 172 LYS 175 -0.47144 158 ASP 173 LYS 175 -0.88783 159 ASP 173 THR 176 -0.30017 160 ASP 174 THR 176 -0.85088 161 ASP 174 ALA 177 -0.34584 162 LYS 175 ALA 177 -0.93757 163 LYS 175 ILE 178 -0.42709 164 THR 176 ILE 178 -0.97201 165 THR 176 GLU 179 -0.37361 166 ALA 177 GLU 179 -0.96691 167 ALA 177 SER 180 -0.48432 168 ILE 178 SER 180 -1.31479 169 ILE 178 ALA 181 -0.61731 170 GLU 179 ALA 181 -1.17098 171 GLU 179 LEU 182 -0.46422 172 SER 180 LEU 182 -1.07408 173 SER 180 THR 183 -0.42812 174 ALA 181 THR 183 -1.06041 175 ALA 181 ALA 184 -0.47583 176 LEU 182 ALA 184 -1.12574 177 LEU 182 LEU 185 -0.47469 178 THR 183 LEU 185 -1.10723 179 THR 183 GLU 186 -0.44330 180 ALA 184 GLU 186 -1.15130 181 ALA 184 THR 187 -0.64780 182 LEU 185 THR 187 -1.48655 183 LEU 185 ALA 188 -0.64515 184 GLU 186 ALA 188 -1.20970 185 GLU 186 LEU 189 -0.38366 186 THR 187 LEU 189 -1.00771 187 ALA 188 LYS 190 -0.67028 188 ASP 193 ALA 195 -0.99569 189 ASP 193 ALA 196 -0.40499 190 LYS 194 ALA 196 -1.23338 191 LYS 194 ILE 197 -0.60943 192 ALA 195 ILE 197 -1.30811 193 ALA 195 GLU 198 -0.79154 194 ALA 196 GLU 198 -1.37282 195 ALA 196 ALA 199 -0.53693 196 ILE 197 ALA 199 -0.99748 197 ILE 197 LYS 200 -0.54043 198 GLU 198 LYS 200 -1.27023 199 GLU 198 MET 201 -0.40039 200 ALA 199 MET 201 -0.82827 201 ALA 199 GLN 202 -0.37235 202 LYS 200 GLN 202 -1.37378 203 LYS 200 GLU 203 -0.49957 204 MET 201 GLU 203 -1.22076 205 MET 201 LEU 204 -0.58109 206 GLN 202 LEU 204 -1.67554 207 GLN 202 ALA 205 -0.85786 208 GLU 203 ALA 205 -1.45578 209 GLU 203 GLN 206 -0.39500 210 LEU 204 GLN 206 -0.89672 211 LEU 204 VAL 207 -0.34727 212 ALA 205 VAL 207 -0.65430 213 SER 208 LYS 210 -0.96027 214 SER 208 LEU 211 -0.44005 215 GLN 209 LEU 211 -0.99678 216 GLN 209 MET 212 -0.41011 217 LYS 210 MET 212 -1.23963 218 LYS 210 GLU 213 -0.53366 219 LEU 211 GLU 213 -1.34403 220 LEU 211 ILE 214 -0.76514 221 MET 212 ILE 214 -1.36762 222 MET 212 ALA 215 -0.58326 223 GLU 213 ALA 215 -0.95445 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.42816 2 VAL 7 ASN 28 -0.56194 3 PRO 9 LYS 27 -0.37281 4 LEU 10 ALA 26 -0.39735 5 LEU 10 GLY 56 -0.31117 6 SER 11 ILE 25 -0.74052 7 SER 11 GLN 55 -0.83313 8 LEU 12 THR 23 -0.48331 9 LEU 12 LEU 54 -0.65262 10 GLY 13 THR 22 -0.44221 11 GLY 13 VAL 53 -0.57146 12 ILE 14 MET 21 -0.44193 13 GLU 15 VAL 20 -0.90967 14 THR 16 GLY 18 -1.17211 15 GLY 19 ARG 60 -0.64161 16 VAL 20 LYS 59 -0.41906 17 ALA 26 ASN 28 -0.50698 18 PRO 32 ILE 91 -0.35482 19 THR 33 ASP 90 -0.47460 20 LYS 34 PHE 89 -0.49170 21 HIS 35 THR 88 -0.45337 22 SER 36 VAL 87 -0.37526 23 PHE 39 ARG 219 -0.68602 24 SER 40 LEU 220 -0.34531 25 THR 41 ARG 80 -0.30722 26 GLU 43 ASN 45 -0.78419 27 GLU 43 PRO 79 -0.46734 28 SER 47 ASP 73 -0.33969 29 ALA 48 LEU 72 -0.49238 30 VAL 49 ASN 71 -0.30189 31 VAL 49 THR 223 -0.74550 32 SER 50 PHE 70 -0.85319 33 ILE 51 GLN 69 -1.06513 34 HIS 52 GLY 68 -0.58422 35 VAL 53 SER 66 -0.83541 36 LEU 54 LYS 65 -0.54323 37 GLN 55 ASN 64 -0.30325 38 ARG 60 ALA 62 -0.87945 39 ALA 61 ASP 63 -0.93435 40 ILE 85 ALA 101 -0.41065 41 PHE 89 HIS 98 -0.39653 42 ASP 90 LEU 97 -0.59722 43 ILE 91 ILE 96 -0.45015 44 ASP 92 ASP 94 -0.78453 45 GLY 95 LYS 115 -0.31728 46 ILE 96 ILE 114 -0.35475 47 LEU 97 THR 113 -0.59894 48 HIS 98 ILE 112 -0.62411 49 VAL 99 LYS 111 -0.50100 50 SER 100 GLN 110 -0.54187 51 ALA 101 LYS 108 -0.30211 52 LYS 102 GLY 107 -0.44597 53 ASP 103 ASN 105 -0.73957 54 LYS 115 SER 117 -0.93129 55 LEU 120 GLU 124 -0.43761 56 ASN 121 ASP 123 -1.04094 57 ASN 121 GLU 124 -0.57440 58 GLU 122 GLU 124 -1.38486 59 GLU 122 ILE 125 -0.59880 60 ASP 123 ILE 125 -1.27266 61 ASP 123 GLN 126 -0.59261 62 GLU 124 GLN 126 -1.63330 63 GLU 124 LYS 127 -0.68443 64 ILE 125 LYS 127 -1.29809 65 ILE 125 MET 128 -0.38079 66 GLN 126 MET 128 -1.12694 67 GLN 126 VAL 129 -0.60094 68 LYS 127 VAL 129 -1.47781 69 LYS 127 ARG 130 -0.48754 70 MET 128 ARG 130 -0.78111 71 MET 128 ASP 131 -0.42611 72 VAL 129 ASP 131 -1.06479 73 VAL 129 ALA 132 -0.30909 74 ARG 130 ALA 132 -0.63252 75 ARG 130 GLU 133 -0.32748 76 ASP 131 GLU 133 -1.45361 77 ASP 131 ALA 134 -0.45551 78 ALA 132 ALA 134 -0.90769 79 ALA 132 ASN 135 -0.51415 80 GLU 133 ASN 135 -1.17619 81 ASN 135 GLU 137 -1.44511 82 ASN 135 ALA 138 -0.57037 83 ALA 136 ALA 138 -1.05526 84 ALA 136 ASP 139 -0.48119 85 GLU 137 ASP 139 -1.42373 86 GLU 137 ARG 140 -0.49151 87 ALA 138 ARG 140 -1.12279 88 ALA 138 LYS 141 -0.54950 89 ASP 139 LYS 141 -1.23740 90 ASP 139 PHE 142 -0.49479 91 ARG 140 PHE 142 -0.89207 92 ARG 140 GLU 143 -0.56626 93 LYS 141 GLU 143 -1.63471 94 LYS 141 GLU 144 -0.41730 95 PHE 142 GLU 144 -0.79319 96 PHE 142 LEU 145 -0.35434 97 GLU 143 LEU 145 -1.34795 98 GLU 143 VAL 146 -0.38257 99 GLU 144 VAL 146 -0.76233 100 GLU 144 GLN 147 -0.35771 101 LEU 145 GLN 147 -1.08946 102 LEU 145 THR 148 -0.41043 103 VAL 146 THR 148 -0.73424 104 VAL 146 ARG 149 -0.44780 105 GLN 147 ARG 149 -1.19037 106 GLN 147 ASN 150 -0.41714 107 THR 148 ASN 150 -0.84983 108 THR 148 GLN 151 -0.31395 109 ARG 149 GLN 151 -1.31672 110 ARG 149 GLY 152 -0.44098 111 ASN 150 GLY 152 -1.02309 112 ASN 150 ASP 153 -0.37612 113 GLN 151 ASP 153 -1.15597 114 GLN 151 HIS 154 -0.60049 115 GLY 152 HIS 154 -1.77408 116 GLY 152 LEU 155 -0.84624 117 ASP 153 LEU 155 -1.39650 118 ASP 153 LEU 156 -0.63235 119 HIS 154 LEU 156 -1.13072 120 HIS 154 HIS 157 -0.58591 121 LEU 155 HIS 157 -1.06297 122 LEU 155 SER 158 -0.48813 123 LEU 156 SER 158 -0.87946 124 LEU 156 THR 159 -0.47257 125 HIS 157 THR 159 -0.94964 126 SER 158 ARG 160 -0.60783 127 SER 158 LYS 161 -0.42704 128 THR 159 LYS 161 -1.36571 129 THR 159 GLN 162 -0.37010 130 ARG 160 GLN 162 -0.59197 131 LYS 161 VAL 163 -1.18791 132 LYS 161 GLU 164 -0.45020 133 GLN 162 GLU 164 -1.00672 134 GLN 162 GLU 165 -0.40188 135 VAL 163 GLU 165 -1.28498 136 VAL 163 ALA 166 -0.42900 137 GLU 164 ALA 166 -1.09516 138 ALA 166 ASP 168 -0.89570 139 ALA 166 LYS 169 -0.44809 140 GLY 167 LYS 169 -0.67749 141 PRO 171 ASP 173 -1.26432 142 PRO 171 ASP 174 -0.64956 143 ALA 172 ASP 174 -1.29997 144 ALA 172 LYS 175 -0.47144 145 ASP 173 LYS 175 -0.88783 146 ASP 173 THR 176 -0.30017 147 ASP 174 THR 176 -0.85088 148 ASP 174 ALA 177 -0.34584 149 LYS 175 ALA 177 -0.93757 150 LYS 175 ILE 178 -0.42709 151 THR 176 ILE 178 -0.97201 152 THR 176 GLU 179 -0.37361 153 ALA 177 GLU 179 -0.96691 154 ALA 177 SER 180 -0.48432 155 ILE 178 SER 180 -1.31479 156 ILE 178 ALA 181 -0.61731 157 GLU 179 ALA 181 -1.17098 158 GLU 179 LEU 182 -0.46422 159 SER 180 LEU 182 -1.07408 160 SER 180 THR 183 -0.42812 161 ALA 181 THR 183 -1.06041 162 ALA 181 ALA 184 -0.47583 163 LEU 182 ALA 184 -1.12574 164 LEU 182 LEU 185 -0.47469 165 THR 183 LEU 185 -1.10723 166 THR 183 GLU 186 -0.44330 167 ALA 184 GLU 186 -1.15130 168 ALA 184 THR 187 -0.64780 169 LEU 185 THR 187 -1.48655 170 LEU 185 ALA 188 -0.64515 171 GLU 186 ALA 188 -1.20970 172 GLU 186 LEU 189 -0.38366 173 THR 187 LEU 189 -1.00771 174 ALA 188 LYS 190 -0.67028 175 ASP 193 ALA 195 -0.99569 176 ASP 193 ALA 196 -0.40499 177 LYS 194 ALA 196 -1.23338 178 LYS 194 ILE 197 -0.60943 179 ALA 195 ILE 197 -1.30811 180 ALA 195 GLU 198 -0.79154 181 ALA 196 GLU 198 -1.37282 182 ALA 196 ALA 199 -0.53693 183 ILE 197 ALA 199 -0.99748 184 ILE 197 LYS 200 -0.54043 185 GLU 198 LYS 200 -1.27023 186 GLU 198 MET 201 -0.40039 187 ALA 199 MET 201 -0.82827 188 ALA 199 GLN 202 -0.37235 189 LYS 200 GLN 202 -1.37378 190 LYS 200 GLU 203 -0.49957 191 MET 201 GLU 203 -1.22076 192 MET 201 LEU 204 -0.58109 193 GLN 202 LEU 204 -1.67554 194 GLN 202 ALA 205 -0.85786 195 GLU 203 ALA 205 -1.45578 196 GLU 203 GLN 206 -0.39500 197 LEU 204 GLN 206 -0.89672 198 LEU 204 VAL 207 -0.34727 199 ALA 205 VAL 207 -0.65430 200 SER 208 LYS 210 -0.96027 201 SER 208 LEU 211 -0.44005 202 GLN 209 LEU 211 -0.99678 203 GLN 209 MET 212 -0.41011 204 LYS 210 MET 212 -1.23963 205 LYS 210 GLU 213 -0.53366 206 LEU 211 GLU 213 -1.34403 207 LEU 211 ILE 214 -0.76514 208 MET 212 ILE 214 -1.36762 209 MET 212 ALA 215 -0.58326 210 GLU 213 ALA 215 -0.95445 Helix 1 121 135 Helix 2 136 160 Helix 3 171 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 46 52 73 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 47 53 74 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 136 helix 137 161 helix 172 191 helix 194 209 helix 210 216 roznica 0.366118393793884 1 roznica 0.366370361447628 1 roznica 0.366626724750300 1 roznica 0.366887303186626 1 roznica 0.367151908439678 1 roznica 0.367420344875902 1 roznica 0.367692410069800 1 roznica 0.367967895379016 1 roznica 0.368246586537961 1 roznica 0.368528264273509 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 GLY 95 LYS 115 162 ILE 96 THR 113 163 ILE 96 ILE 114 164 ILE 96 LYS 115 165 LEU 97 ILE 112 166 LEU 97 THR 113 167 HIS 98 LYS 111 168 HIS 98 ILE 112 169 HIS 98 THR 113 170 VAL 99 GLN 110 171 VAL 99 LYS 111 172 SER 100 GLU 109 173 SER 100 GLN 110 174 ALA 101 LYS 108 175 ALA 101 GLU 109 176 LYS 102 LYS 104 177 LYS 102 SER 106 178 LYS 102 GLY 107 179 LYS 102 LYS 108 180 ASP 103 ASN 105 181 ASP 103 SER 106 182 LYS 104 SER 106 183 ASN 105 GLY 107 184 ILE 114 ALA 116 185 LYS 115 SER 117 186 ALA 116 SER 118 187 LEU 120 GLU 122 188 LEU 120 ASP 123 189 LEU 120 GLU 124 190 ASN 121 ASP 123 191 ASN 121 GLU 124 192 ASN 121 ILE 125 193 GLU 122 GLU 124 194 GLU 122 ILE 125 195 GLU 122 GLN 126 196 ASP 123 ILE 125 197 ASP 123 GLN 126 198 ASP 123 LYS 127 199 GLU 124 GLN 126 200 GLU 124 LYS 127 201 ILE 125 LYS 127 202 ILE 125 MET 128 203 GLN 126 MET 128 204 GLN 126 VAL 129 205 GLN 126 ARG 130 206 LYS 127 VAL 129 207 LYS 127 ARG 130 208 LYS 127 ASP 131 209 MET 128 ARG 130 210 MET 128 ASP 131 211 VAL 129 ASP 131 212 VAL 129 ALA 132 213 ARG 130 ALA 132 214 ARG 130 GLU 133 215 ASP 131 GLU 133 216 ASP 131 ALA 134 217 ASP 131 ASN 135 218 ALA 132 ALA 134 219 ALA 132 ASN 135 220 GLU 133 ASN 135 221 ALA 134 ALA 136 222 ASN 135 GLU 137 223 ASN 135 ALA 138 224 ASN 135 ASP 139 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 ALA 138 ARG 140 230 ALA 138 LYS 141 231 ALA 138 PHE 142 232 ASP 139 LYS 141 233 ASP 139 PHE 142 234 ASP 139 GLU 143 235 ARG 140 PHE 142 236 ARG 140 GLU 143 237 LYS 141 GLU 143 238 LYS 141 GLU 144 239 PHE 142 GLU 144 240 PHE 142 LEU 145 241 GLU 143 LEU 145 242 GLU 143 VAL 146 243 GLU 144 VAL 146 244 GLU 144 GLN 147 245 LEU 145 GLN 147 246 LEU 145 THR 148 247 LEU 145 ARG 149 248 VAL 146 THR 148 249 VAL 146 ARG 149 250 VAL 146 ASN 150 251 GLN 147 ARG 149 252 GLN 147 ASN 150 253 THR 148 ASN 150 254 THR 148 GLN 151 255 ARG 149 GLN 151 256 ARG 149 GLY 152 257 ASN 150 GLY 152 258 ASN 150 ASP 153 259 GLN 151 ASP 153 260 GLN 151 HIS 154 261 GLN 151 LEU 155 262 GLY 152 HIS 154 263 GLY 152 LEU 155 264 GLY 152 LEU 156 265 ASP 153 LEU 155 266 ASP 153 LEU 156 267 ASP 153 HIS 157 268 HIS 154 LEU 156 269 HIS 154 HIS 157 270 HIS 154 SER 158 271 LEU 155 HIS 157 272 LEU 155 SER 158 273 LEU 155 THR 159 274 LEU 156 SER 158 275 LEU 156 THR 159 276 HIS 157 THR 159 277 HIS 157 ARG 160 278 SER 158 ARG 160 279 SER 158 LYS 161 280 SER 158 GLN 162 281 THR 159 LYS 161 282 THR 159 GLN 162 283 ARG 160 GLN 162 284 ARG 160 VAL 163 285 LYS 161 VAL 163 286 LYS 161 GLU 164 287 GLN 162 GLU 164 288 GLN 162 GLU 165 289 VAL 163 GLU 165 290 VAL 163 ALA 166 291 GLU 164 ALA 166 292 GLU 165 GLY 167 293 ALA 166 ASP 168 294 ALA 166 LYS 169 295 GLY 167 LYS 169 296 ASP 168 LEU 170 297 LEU 170 ALA 172 298 LEU 170 ASP 173 299 LEU 170 ASP 174 300 PRO 171 ASP 173 301 PRO 171 ASP 174 302 PRO 171 LYS 175 303 ALA 172 ASP 174 304 ALA 172 LYS 175 305 ASP 173 LYS 175 306 ASP 173 THR 176 307 ASP 174 THR 176 308 ASP 174 ALA 177 309 LYS 175 ALA 177 310 LYS 175 ILE 178 311 THR 176 ILE 178 312 THR 176 GLU 179 313 ALA 177 GLU 179 314 ALA 177 SER 180 315 ALA 177 ALA 181 316 ILE 178 SER 180 317 ILE 178 ALA 181 318 ILE 178 LEU 182 319 GLU 179 ALA 181 320 GLU 179 LEU 182 321 SER 180 LEU 182 322 SER 180 THR 183 323 ALA 181 THR 183 324 ALA 181 ALA 184 325 LEU 182 ALA 184 326 LEU 182 LEU 185 327 THR 183 LEU 185 328 THR 183 GLU 186 329 THR 183 THR 187 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ALA 196 LYS 200 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 ILE 197 MET 201 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLN 202 GLN 206 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 ALA 205 SER 208 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -211.858251210068 VDW energy between peptide-group centers: -392.650593254769 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.42524 2 VAL 7 ASN 28 -0.55656 3 VAL 7 THR 29 -0.55163 4 PRO 9 LYS 27 -0.37373 5 LEU 10 ALA 26 -0.39851 6 LEU 10 GLN 55 -0.50086 7 LEU 10 GLY 56 -0.31056 8 SER 11 ILE 25 -0.73335 9 SER 11 GLN 55 -0.83975 10 LEU 12 THR 23 -0.48163 11 LEU 12 LEU 24 -0.40259 12 LEU 12 LEU 54 -0.65696 13 GLY 13 MET 21 -0.35573 14 GLY 13 THR 22 -0.44602 15 GLY 13 VAL 53 -0.56784 16 ILE 14 MET 21 -0.44482 17 GLU 15 GLY 19 -0.44487 18 GLU 15 VAL 20 -0.89444 19 THR 16 GLY 18 -1.15705 20 GLY 19 ARG 60 -0.64294 21 VAL 20 LYS 59 -0.42205 22 VAL 20 ARG 60 -0.55281 23 ALA 26 ASN 28 -0.50613 24 PRO 32 ILE 91 -0.35338 25 THR 33 ASP 90 -0.47675 26 LYS 34 THR 88 -0.31643 27 LYS 34 PHE 89 -0.49020 28 HIS 35 THR 88 -0.45235 29 SER 36 VAL 87 -0.37587 30 PHE 39 ARG 219 -0.68749 31 SER 40 LEU 220 -0.34899 32 THR 41 ARG 80 -0.30498 33 THR 41 LEU 220 -0.31757 34 GLU 43 ASN 45 -0.77711 35 GLU 43 PRO 79 -0.48354 36 SER 47 ASP 73 -0.33788 37 SER 47 GLY 74 -0.33524 38 ALA 48 LEU 72 -0.49434 39 VAL 49 ASN 71 -0.30148 40 VAL 49 THR 223 -0.74401 41 SER 50 PHE 70 -0.85105 42 ILE 51 GLN 69 -1.06103 43 HIS 52 GLY 68 -0.58018 44 VAL 53 SER 66 -0.83483 45 LEU 54 ASN 64 -0.32522 46 LEU 54 LYS 65 -0.54466 47 GLN 55 ASN 64 -0.30210 48 ARG 60 ALA 62 -0.88183 49 ALA 61 ASP 63 -0.93825 50 ILE 85 ALA 101 -0.40276 51 GLU 86 ALA 101 -0.32106 52 PHE 89 HIS 98 -0.39697 53 ASP 90 LEU 97 -0.59681 54 ILE 91 GLY 95 -0.43509 55 ILE 91 ILE 96 -0.45094 56 ASP 92 ASP 94 -0.78731 57 GLY 95 LYS 115 -0.31460 58 ILE 96 ILE 114 -0.35491 59 LEU 97 THR 113 -0.60026 60 HIS 98 ILE 112 -0.62358 61 VAL 99 LYS 111 -0.50159 62 SER 100 GLU 109 -0.34355 63 SER 100 GLN 110 -0.54801 64 ALA 101 LYS 108 -0.30399 65 LYS 102 GLY 107 -0.44778 66 ASP 103 ASN 105 -0.74588 67 LYS 115 SER 117 -0.92310 68 LEU 120 GLU 124 -0.44265 69 ASN 121 ASP 123 -1.03949 70 ASN 121 GLU 124 -0.59137 71 GLU 122 GLU 124 -1.44122 72 GLU 122 ILE 125 -0.60551 73 ASP 123 ILE 125 -1.23727 74 ASP 123 GLN 126 -0.58699 75 GLU 124 GLN 126 -1.61775 76 GLU 124 LYS 127 -0.68165 77 ILE 125 LYS 127 -1.31824 78 ILE 125 MET 128 -0.37918 79 GLN 126 MET 128 -1.13514 80 GLN 126 VAL 129 -0.60545 81 LYS 127 VAL 129 -1.48374 82 LYS 127 ARG 130 -0.48840 83 MET 128 ARG 130 -0.77976 84 MET 128 ASP 131 -0.42895 85 VAL 129 ASP 131 -1.08076 86 VAL 129 ALA 132 -0.30775 87 ARG 130 ALA 132 -0.62171 88 ARG 130 GLU 133 -0.32013 89 ASP 131 GLU 133 -1.44100 90 ASP 131 ALA 134 -0.45325 91 ALA 132 ALA 134 -0.90760 92 ALA 132 ASN 135 -0.52283 93 GLU 133 ASN 135 -1.21799 94 ASN 135 GLU 137 -1.42978 95 ASN 135 ALA 138 -0.56202 96 ALA 136 ALA 138 -1.05503 97 ALA 136 ASP 139 -0.48407 98 GLU 137 ASP 139 -1.46588 99 GLU 137 ARG 140 -0.49987 100 ALA 138 ARG 140 -1.12636 101 ALA 138 LYS 141 -0.55498 102 ASP 139 LYS 141 -1.24156 103 ASP 139 PHE 142 -0.48301 104 ARG 140 PHE 142 -0.87217 105 ARG 140 GLU 143 -0.55745 106 LYS 141 GLU 143 -1.61351 107 LYS 141 GLU 144 -0.41847 108 PHE 142 GLU 144 -0.80095 109 PHE 142 LEU 145 -0.35873 110 GLU 143 LEU 145 -1.38800 111 GLU 143 VAL 146 -0.39015 112 GLU 144 VAL 146 -0.75686 113 GLU 144 GLN 147 -0.35801 114 LEU 145 GLN 147 -1.08980 115 LEU 145 THR 148 -0.40855 116 VAL 146 THR 148 -0.73396 117 VAL 146 ARG 149 -0.44728 118 GLN 147 ARG 149 -1.18533 119 GLN 147 ASN 150 -0.41591 120 THR 148 ASN 150 -0.85003 121 THR 148 GLN 151 -0.31391 122 ARG 149 GLN 151 -1.33023 123 ARG 149 GLY 152 -0.44445 124 ASN 150 GLY 152 -1.01837 125 ASN 150 ASP 153 -0.37163 126 GLN 151 ASP 153 -1.13372 127 GLN 151 HIS 154 -0.59245 128 GLY 152 HIS 154 -1.75299 129 GLY 152 LEU 155 -0.84046 130 ASP 153 LEU 155 -1.38996 131 ASP 153 LEU 156 -0.63427 132 HIS 154 LEU 156 -1.13411 133 HIS 154 HIS 157 -0.59005 134 LEU 155 HIS 157 -1.06314 135 LEU 155 SER 158 -0.49183 136 LEU 156 SER 158 -0.88687 137 LEU 156 THR 159 -0.47900 138 HIS 157 THR 159 -0.95339 139 SER 158 ARG 160 -0.59398 140 SER 158 LYS 161 -0.41826 141 THR 159 LYS 161 -1.35539 142 THR 159 GLN 162 -0.36712 143 ARG 160 GLN 162 -0.58850 144 LYS 161 VAL 163 -1.21449 145 LYS 161 GLU 164 -0.45658 146 GLN 162 GLU 164 -0.99882 147 GLN 162 GLU 165 -0.39945 148 VAL 163 GLU 165 -1.27883 149 VAL 163 ALA 166 -0.42817 150 GLU 164 ALA 166 -1.11063 151 ALA 166 ASP 168 -0.89780 152 ALA 166 LYS 169 -0.44433 153 GLY 167 LYS 169 -0.67375 154 PRO 171 ASP 173 -1.28384 155 PRO 171 ASP 174 -0.65340 156 ALA 172 ASP 174 -1.29580 157 ALA 172 LYS 175 -0.47188 158 ASP 173 LYS 175 -0.88860 159 ASP 174 THR 176 -0.84868 160 ASP 174 ALA 177 -0.34382 161 LYS 175 ALA 177 -0.93171 162 LYS 175 ILE 178 -0.42305 163 THR 176 ILE 178 -0.96075 164 THR 176 GLU 179 -0.37249 165 ALA 177 GLU 179 -0.97084 166 ALA 177 SER 180 -0.49088 167 ILE 178 SER 180 -1.33412 168 ILE 178 ALA 181 -0.62274 169 GLU 179 ALA 181 -1.17389 170 GLU 179 LEU 182 -0.46385 171 SER 180 LEU 182 -1.07286 172 SER 180 THR 183 -0.42553 173 ALA 181 THR 183 -1.05519 174 ALA 181 ALA 184 -0.47568 175 LEU 182 ALA 184 -1.13356 176 LEU 182 LEU 185 -0.47946 177 THR 183 LEU 185 -1.11949 178 THR 183 GLU 186 -0.44550 179 ALA 184 GLU 186 -1.14885 180 ALA 184 THR 187 -0.64970 181 LEU 185 THR 187 -1.49183 182 LEU 185 ALA 188 -0.64300 183 GLU 186 ALA 188 -1.20220 184 GLU 186 LEU 189 -0.38143 185 THR 187 LEU 189 -1.00368 186 ALA 188 LYS 190 -0.66858 187 ASP 193 ALA 195 -0.99997 188 ASP 193 ALA 196 -0.40217 189 LYS 194 ALA 196 -1.21540 190 LYS 194 ILE 197 -0.60710 191 ALA 195 ILE 197 -1.31211 192 ALA 195 GLU 198 -0.79756 193 ALA 196 GLU 198 -1.39198 194 ALA 196 ALA 199 -0.54035 195 ILE 197 ALA 199 -0.99929 196 ILE 197 LYS 200 -0.53819 197 GLU 198 LYS 200 -1.26224 198 GLU 198 MET 201 -0.39594 199 ALA 199 MET 201 -0.82407 200 ALA 199 GLN 202 -0.37261 201 LYS 200 GLN 202 -1.38406 202 LYS 200 GLU 203 -0.50421 203 MET 201 GLU 203 -1.22370 204 MET 201 LEU 204 -0.58545 205 GLN 202 LEU 204 -1.67337 206 GLN 202 ALA 205 -0.86380 207 GLU 203 ALA 205 -1.46932 208 GLU 203 GLN 206 -0.39313 209 LEU 204 GLN 206 -0.89062 210 LEU 204 VAL 207 -0.34566 211 ALA 205 VAL 207 -0.65275 212 SER 208 LYS 210 -0.96188 213 SER 208 LEU 211 -0.43970 214 GLN 209 LEU 211 -1.00259 215 GLN 209 MET 212 -0.41040 216 LYS 210 MET 212 -1.23013 217 LYS 210 GLU 213 -0.53435 218 LEU 211 GLU 213 -1.35675 219 LEU 211 ILE 214 -0.76998 220 MET 212 ILE 214 -1.37024 221 MET 212 ALA 215 -0.58338 222 GLU 213 ALA 215 -0.94891 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.42524 2 VAL 7 ASN 28 -0.55656 3 PRO 9 LYS 27 -0.37373 4 LEU 10 ALA 26 -0.39851 5 LEU 10 GLY 56 -0.31056 6 SER 11 ILE 25 -0.73335 7 SER 11 GLN 55 -0.83975 8 LEU 12 THR 23 -0.48163 9 LEU 12 LEU 54 -0.65696 10 GLY 13 THR 22 -0.44602 11 GLY 13 VAL 53 -0.56784 12 ILE 14 MET 21 -0.44482 13 GLU 15 VAL 20 -0.89444 14 THR 16 GLY 18 -1.15705 15 GLY 19 ARG 60 -0.64294 16 VAL 20 LYS 59 -0.42205 17 ALA 26 ASN 28 -0.50613 18 PRO 32 ILE 91 -0.35338 19 THR 33 ASP 90 -0.47675 20 LYS 34 PHE 89 -0.49020 21 HIS 35 THR 88 -0.45235 22 SER 36 VAL 87 -0.37587 23 PHE 39 ARG 219 -0.68749 24 SER 40 LEU 220 -0.34899 25 THR 41 ARG 80 -0.30498 26 GLU 43 ASN 45 -0.77711 27 GLU 43 PRO 79 -0.48354 28 SER 47 ASP 73 -0.33788 29 ALA 48 LEU 72 -0.49434 30 VAL 49 ASN 71 -0.30148 31 VAL 49 THR 223 -0.74401 32 SER 50 PHE 70 -0.85105 33 ILE 51 GLN 69 -1.06103 34 HIS 52 GLY 68 -0.58018 35 VAL 53 SER 66 -0.83483 36 LEU 54 LYS 65 -0.54466 37 GLN 55 ASN 64 -0.30210 38 ARG 60 ALA 62 -0.88183 39 ALA 61 ASP 63 -0.93825 40 ILE 85 ALA 101 -0.40276 41 PHE 89 HIS 98 -0.39697 42 ASP 90 LEU 97 -0.59681 43 ILE 91 ILE 96 -0.45094 44 ASP 92 ASP 94 -0.78731 45 GLY 95 LYS 115 -0.31460 46 ILE 96 ILE 114 -0.35491 47 LEU 97 THR 113 -0.60026 48 HIS 98 ILE 112 -0.62358 49 VAL 99 LYS 111 -0.50159 50 SER 100 GLN 110 -0.54801 51 ALA 101 LYS 108 -0.30399 52 LYS 102 GLY 107 -0.44778 53 ASP 103 ASN 105 -0.74588 54 LYS 115 SER 117 -0.92310 55 LEU 120 GLU 124 -0.44265 56 ASN 121 ASP 123 -1.03949 57 ASN 121 GLU 124 -0.59137 58 GLU 122 GLU 124 -1.44122 59 GLU 122 ILE 125 -0.60551 60 ASP 123 ILE 125 -1.23727 61 ASP 123 GLN 126 -0.58699 62 GLU 124 GLN 126 -1.61775 63 GLU 124 LYS 127 -0.68165 64 ILE 125 LYS 127 -1.31824 65 ILE 125 MET 128 -0.37918 66 GLN 126 MET 128 -1.13514 67 GLN 126 VAL 129 -0.60545 68 LYS 127 VAL 129 -1.48374 69 LYS 127 ARG 130 -0.48840 70 MET 128 ARG 130 -0.77976 71 MET 128 ASP 131 -0.42895 72 VAL 129 ASP 131 -1.08076 73 VAL 129 ALA 132 -0.30775 74 ARG 130 ALA 132 -0.62171 75 ARG 130 GLU 133 -0.32013 76 ASP 131 GLU 133 -1.44100 77 ASP 131 ALA 134 -0.45325 78 ALA 132 ALA 134 -0.90760 79 ALA 132 ASN 135 -0.52283 80 GLU 133 ASN 135 -1.21799 81 ASN 135 GLU 137 -1.42978 82 ASN 135 ALA 138 -0.56202 83 ALA 136 ALA 138 -1.05503 84 ALA 136 ASP 139 -0.48407 85 GLU 137 ASP 139 -1.46588 86 GLU 137 ARG 140 -0.49987 87 ALA 138 ARG 140 -1.12636 88 ALA 138 LYS 141 -0.55498 89 ASP 139 LYS 141 -1.24156 90 ASP 139 PHE 142 -0.48301 91 ARG 140 PHE 142 -0.87217 92 ARG 140 GLU 143 -0.55745 93 LYS 141 GLU 143 -1.61351 94 LYS 141 GLU 144 -0.41847 95 PHE 142 GLU 144 -0.80095 96 PHE 142 LEU 145 -0.35873 97 GLU 143 LEU 145 -1.38800 98 GLU 143 VAL 146 -0.39015 99 GLU 144 VAL 146 -0.75686 100 GLU 144 GLN 147 -0.35801 101 LEU 145 GLN 147 -1.08980 102 LEU 145 THR 148 -0.40855 103 VAL 146 THR 148 -0.73396 104 VAL 146 ARG 149 -0.44728 105 GLN 147 ARG 149 -1.18533 106 GLN 147 ASN 150 -0.41591 107 THR 148 ASN 150 -0.85003 108 THR 148 GLN 151 -0.31391 109 ARG 149 GLN 151 -1.33023 110 ARG 149 GLY 152 -0.44445 111 ASN 150 GLY 152 -1.01837 112 ASN 150 ASP 153 -0.37163 113 GLN 151 ASP 153 -1.13372 114 GLN 151 HIS 154 -0.59245 115 GLY 152 HIS 154 -1.75299 116 GLY 152 LEU 155 -0.84046 117 ASP 153 LEU 155 -1.38996 118 ASP 153 LEU 156 -0.63427 119 HIS 154 LEU 156 -1.13411 120 HIS 154 HIS 157 -0.59005 121 LEU 155 HIS 157 -1.06314 122 LEU 155 SER 158 -0.49183 123 LEU 156 SER 158 -0.88687 124 LEU 156 THR 159 -0.47900 125 HIS 157 THR 159 -0.95339 126 SER 158 ARG 160 -0.59398 127 SER 158 LYS 161 -0.41826 128 THR 159 LYS 161 -1.35539 129 THR 159 GLN 162 -0.36712 130 ARG 160 GLN 162 -0.58850 131 LYS 161 VAL 163 -1.21449 132 LYS 161 GLU 164 -0.45658 133 GLN 162 GLU 164 -0.99882 134 GLN 162 GLU 165 -0.39945 135 VAL 163 GLU 165 -1.27883 136 VAL 163 ALA 166 -0.42817 137 GLU 164 ALA 166 -1.11063 138 ALA 166 ASP 168 -0.89780 139 ALA 166 LYS 169 -0.44433 140 GLY 167 LYS 169 -0.67375 141 PRO 171 ASP 173 -1.28384 142 PRO 171 ASP 174 -0.65340 143 ALA 172 ASP 174 -1.29580 144 ALA 172 LYS 175 -0.47188 145 ASP 173 LYS 175 -0.88860 146 ASP 174 THR 176 -0.84868 147 ASP 174 ALA 177 -0.34382 148 LYS 175 ALA 177 -0.93171 149 LYS 175 ILE 178 -0.42305 150 THR 176 ILE 178 -0.96075 151 THR 176 GLU 179 -0.37249 152 ALA 177 GLU 179 -0.97084 153 ALA 177 SER 180 -0.49088 154 ILE 178 SER 180 -1.33412 155 ILE 178 ALA 181 -0.62274 156 GLU 179 ALA 181 -1.17389 157 GLU 179 LEU 182 -0.46385 158 SER 180 LEU 182 -1.07286 159 SER 180 THR 183 -0.42553 160 ALA 181 THR 183 -1.05519 161 ALA 181 ALA 184 -0.47568 162 LEU 182 ALA 184 -1.13356 163 LEU 182 LEU 185 -0.47946 164 THR 183 LEU 185 -1.11949 165 THR 183 GLU 186 -0.44550 166 ALA 184 GLU 186 -1.14885 167 ALA 184 THR 187 -0.64970 168 LEU 185 THR 187 -1.49183 169 LEU 185 ALA 188 -0.64300 170 GLU 186 ALA 188 -1.20220 171 GLU 186 LEU 189 -0.38143 172 THR 187 LEU 189 -1.00368 173 ALA 188 LYS 190 -0.66858 174 ASP 193 ALA 195 -0.99997 175 ASP 193 ALA 196 -0.40217 176 LYS 194 ALA 196 -1.21540 177 LYS 194 ILE 197 -0.60710 178 ALA 195 ILE 197 -1.31211 179 ALA 195 GLU 198 -0.79756 180 ALA 196 GLU 198 -1.39198 181 ALA 196 ALA 199 -0.54035 182 ILE 197 ALA 199 -0.99929 183 ILE 197 LYS 200 -0.53819 184 GLU 198 LYS 200 -1.26224 185 GLU 198 MET 201 -0.39594 186 ALA 199 MET 201 -0.82407 187 ALA 199 GLN 202 -0.37261 188 LYS 200 GLN 202 -1.38406 189 LYS 200 GLU 203 -0.50421 190 MET 201 GLU 203 -1.22370 191 MET 201 LEU 204 -0.58545 192 GLN 202 LEU 204 -1.67337 193 GLN 202 ALA 205 -0.86380 194 GLU 203 ALA 205 -1.46932 195 GLU 203 GLN 206 -0.39313 196 LEU 204 GLN 206 -0.89062 197 LEU 204 VAL 207 -0.34566 198 ALA 205 VAL 207 -0.65275 199 SER 208 LYS 210 -0.96188 200 SER 208 LEU 211 -0.43970 201 GLN 209 LEU 211 -1.00259 202 GLN 209 MET 212 -0.41040 203 LYS 210 MET 212 -1.23013 204 LYS 210 GLU 213 -0.53435 205 LEU 211 GLU 213 -1.35675 206 LEU 211 ILE 214 -0.76998 207 MET 212 ILE 214 -1.37024 208 MET 212 ALA 215 -0.58338 209 GLU 213 ALA 215 -0.94891 Helix 1 121 135 Helix 2 136 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 46 52 73 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 47 53 74 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 136 helix 137 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.368812772065203 1 roznica 0.369099815123535 1 roznica 0.369389162868398 1 roznica 0.369680582184611 1 roznica 0.369973838000481 1 roznica 0.370268693815857 1 roznica 0.370564912195000 1 roznica 0.370862255204087 1 roznica 0.371160484802292 1 roznica 0.371459363153869 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 GLY 95 LYS 115 162 ILE 96 THR 113 163 ILE 96 ILE 114 164 ILE 96 LYS 115 165 LEU 97 ILE 112 166 LEU 97 THR 113 167 HIS 98 LYS 111 168 HIS 98 ILE 112 169 HIS 98 THR 113 170 VAL 99 GLN 110 171 VAL 99 LYS 111 172 SER 100 GLU 109 173 SER 100 GLN 110 174 ALA 101 LYS 108 175 ALA 101 GLU 109 176 LYS 102 LYS 104 177 LYS 102 SER 106 178 LYS 102 GLY 107 179 LYS 102 LYS 108 180 ASP 103 ASN 105 181 ASP 103 SER 106 182 LYS 104 SER 106 183 ASN 105 GLY 107 184 ILE 114 ALA 116 185 LYS 115 SER 117 186 ALA 116 SER 118 187 LEU 120 GLU 122 188 LEU 120 ASP 123 189 LEU 120 GLU 124 190 ASN 121 ASP 123 191 ASN 121 GLU 124 192 ASN 121 ILE 125 193 GLU 122 GLU 124 194 GLU 122 ILE 125 195 GLU 122 GLN 126 196 ASP 123 ILE 125 197 ASP 123 GLN 126 198 ASP 123 LYS 127 199 GLU 124 GLN 126 200 GLU 124 LYS 127 201 ILE 125 LYS 127 202 ILE 125 MET 128 203 GLN 126 MET 128 204 GLN 126 VAL 129 205 GLN 126 ARG 130 206 LYS 127 VAL 129 207 LYS 127 ARG 130 208 LYS 127 ASP 131 209 MET 128 ARG 130 210 MET 128 ASP 131 211 VAL 129 ASP 131 212 VAL 129 ALA 132 213 ARG 130 ALA 132 214 ARG 130 GLU 133 215 ASP 131 GLU 133 216 ASP 131 ALA 134 217 ASP 131 ASN 135 218 ALA 132 ALA 134 219 ALA 132 ASN 135 220 GLU 133 ASN 135 221 ALA 134 ALA 136 222 ASN 135 GLU 137 223 ASN 135 ALA 138 224 ASN 135 ASP 139 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 GLU 137 LYS 141 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 173 300 LEU 170 ASP 174 301 PRO 171 ASP 173 302 PRO 171 ASP 174 303 PRO 171 LYS 175 304 ALA 172 ASP 174 305 ALA 172 LYS 175 306 ASP 173 LYS 175 307 ASP 173 THR 176 308 ASP 174 THR 176 309 ASP 174 ALA 177 310 LYS 175 ALA 177 311 LYS 175 ILE 178 312 THR 176 ILE 178 313 THR 176 GLU 179 314 ALA 177 GLU 179 315 ALA 177 SER 180 316 ALA 177 ALA 181 317 ILE 178 SER 180 318 ILE 178 ALA 181 319 ILE 178 LEU 182 320 GLU 179 ALA 181 321 GLU 179 LEU 182 322 SER 180 LEU 182 323 SER 180 THR 183 324 ALA 181 THR 183 325 ALA 181 ALA 184 326 LEU 182 ALA 184 327 LEU 182 LEU 185 328 THR 183 LEU 185 329 THR 183 GLU 186 330 THR 183 THR 187 331 ALA 184 GLU 186 332 ALA 184 THR 187 333 ALA 184 ALA 188 334 LEU 185 THR 187 335 LEU 185 ALA 188 336 GLU 186 ALA 188 337 GLU 186 LEU 189 338 THR 187 LEU 189 339 THR 187 LYS 190 340 ALA 188 LYS 190 341 LEU 189 GLY 191 342 GLY 191 ASP 193 343 GLU 192 LYS 194 344 ASP 193 ALA 195 345 ASP 193 ALA 196 346 LYS 194 ALA 196 347 LYS 194 ILE 197 348 LYS 194 GLU 198 349 ALA 195 ILE 197 350 ALA 195 GLU 198 351 ALA 195 ALA 199 352 ALA 196 GLU 198 353 ALA 196 ALA 199 354 ALA 196 LYS 200 355 ILE 197 ALA 199 356 ILE 197 LYS 200 357 ILE 197 MET 201 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 MET 201 GLU 203 365 MET 201 LEU 204 366 MET 201 ALA 205 367 GLN 202 LEU 204 368 GLN 202 ALA 205 369 GLN 202 GLN 206 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.044116219814 VDW energy between peptide-group centers: -392.174919241003 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.42190 2 VAL 7 ASN 28 -0.55232 3 VAL 7 THR 29 -0.54825 4 PRO 9 LYS 27 -0.37463 5 LEU 10 ALA 26 -0.39932 6 LEU 10 GLN 55 -0.49989 7 LEU 10 GLY 56 -0.31022 8 SER 11 ILE 25 -0.72555 9 SER 11 GLN 55 -0.84686 10 LEU 12 THR 23 -0.47996 11 LEU 12 LEU 24 -0.39684 12 LEU 12 LEU 54 -0.66057 13 GLY 13 MET 21 -0.36149 14 GLY 13 THR 22 -0.45139 15 GLY 13 VAL 53 -0.56488 16 ILE 14 MET 21 -0.44784 17 GLU 15 GLY 19 -0.43931 18 GLU 15 VAL 20 -0.87969 19 THR 16 GLY 18 -1.14133 20 GLY 19 ARG 60 -0.64166 21 VAL 20 LYS 59 -0.42519 22 VAL 20 ARG 60 -0.55543 23 ALA 26 ASN 28 -0.50519 24 PRO 32 ILE 91 -0.35155 25 THR 33 ASP 90 -0.47863 26 LYS 34 THR 88 -0.31358 27 LYS 34 PHE 89 -0.48852 28 HIS 35 THR 88 -0.45114 29 SER 36 VAL 87 -0.37616 30 PHE 39 ARG 219 -0.68855 31 SER 40 LEU 220 -0.35332 32 THR 41 ARG 80 -0.30270 33 THR 41 LEU 220 -0.32305 34 GLU 43 ASN 45 -0.77167 35 GLU 43 PRO 79 -0.50210 36 SER 47 ASP 73 -0.33555 37 SER 47 GLY 74 -0.33583 38 ALA 48 LEU 72 -0.49748 39 VAL 49 ASN 71 -0.30077 40 VAL 49 THR 223 -0.74349 41 SER 50 PHE 70 -0.84918 42 ILE 51 GLN 69 -1.05638 43 HIS 52 GLY 68 -0.57619 44 VAL 53 SER 66 -0.83292 45 LEU 54 ASN 64 -0.32421 46 LEU 54 LYS 65 -0.54442 47 GLN 55 ASN 64 -0.30126 48 ARG 60 ALA 62 -0.88503 49 ALA 61 ASP 63 -0.94280 50 ILE 85 ALA 101 -0.39373 51 GLU 86 ALA 101 -0.31951 52 PHE 89 HIS 98 -0.39710 53 ASP 90 LEU 97 -0.59651 54 ILE 91 GLY 95 -0.43759 55 ILE 91 ILE 96 -0.45206 56 ASP 92 ASP 94 -0.79127 57 GLY 95 LYS 115 -0.31190 58 ILE 96 ILE 114 -0.35504 59 LEU 97 THR 113 -0.60169 60 HIS 98 ILE 112 -0.62241 61 VAL 99 LYS 111 -0.50260 62 SER 100 GLU 109 -0.34298 63 SER 100 GLN 110 -0.55473 64 ALA 101 LYS 108 -0.30579 65 LYS 102 GLY 107 -0.44866 66 ASP 103 ASN 105 -0.75455 67 LYS 115 SER 117 -0.91689 68 LEU 120 GLU 124 -0.44765 69 ASN 121 ASP 123 -1.03642 70 ASN 121 GLU 124 -0.61202 71 GLU 122 GLU 124 -1.50900 72 GLU 122 ILE 125 -0.61259 73 ASP 123 ILE 125 -1.20195 74 ASP 123 GLN 126 -0.58071 75 GLU 124 GLN 126 -1.59914 76 GLU 124 LYS 127 -0.67964 77 ILE 125 LYS 127 -1.34566 78 ILE 125 MET 128 -0.37811 79 GLN 126 MET 128 -1.14340 80 GLN 126 VAL 129 -0.60980 81 LYS 127 VAL 129 -1.48080 82 LYS 127 ARG 130 -0.48754 83 MET 128 ARG 130 -0.77676 84 MET 128 ASP 131 -0.43259 85 VAL 129 ASP 131 -1.09797 86 VAL 129 ALA 132 -0.30653 87 ARG 130 ALA 132 -0.61089 88 ARG 130 GLU 133 -0.31155 89 ASP 131 GLU 133 -1.41423 90 ASP 131 ALA 134 -0.44911 91 ALA 132 ALA 134 -0.90470 92 ALA 132 ASN 135 -0.53288 93 GLU 133 ASN 135 -1.27229 94 ASN 135 GLU 137 -1.40788 95 ASN 135 ALA 138 -0.55133 96 ALA 136 ALA 138 -1.05026 97 ALA 136 ASP 139 -0.48728 98 GLU 137 ASP 139 -1.52209 99 GLU 137 ARG 140 -0.50996 100 ALA 138 ARG 140 -1.12775 101 ALA 138 LYS 141 -0.56167 102 ASP 139 LYS 141 -1.24672 103 ASP 139 PHE 142 -0.47076 104 ARG 140 PHE 142 -0.85164 105 ARG 140 GLU 143 -0.54832 106 LYS 141 GLU 143 -1.58697 107 LYS 141 GLU 144 -0.41885 108 PHE 142 GLU 144 -0.80883 109 PHE 142 LEU 145 -0.36299 110 GLU 143 LEU 145 -1.43074 111 GLU 143 VAL 146 -0.39809 112 GLU 144 VAL 146 -0.75304 113 GLU 144 GLN 147 -0.35860 114 LEU 145 GLN 147 -1.09050 115 LEU 145 THR 148 -0.40704 116 VAL 146 THR 148 -0.73745 117 VAL 146 ARG 149 -0.44721 118 GLN 147 ARG 149 -1.17890 119 GLN 147 ASN 150 -0.41373 120 THR 148 ASN 150 -0.85051 121 THR 148 GLN 151 -0.31314 122 ARG 149 GLN 151 -1.34369 123 ARG 149 GLY 152 -0.44896 124 ASN 150 GLY 152 -1.01922 125 ASN 150 ASP 153 -0.36761 126 GLN 151 ASP 153 -1.11430 127 GLN 151 HIS 154 -0.58468 128 GLY 152 HIS 154 -1.72949 129 GLY 152 LEU 155 -0.83387 130 ASP 153 LEU 155 -1.38703 131 ASP 153 LEU 156 -0.63708 132 HIS 154 LEU 156 -1.14021 133 HIS 154 HIS 157 -0.59424 134 LEU 155 HIS 157 -1.06214 135 LEU 155 SER 158 -0.49544 136 LEU 156 SER 158 -0.89625 137 LEU 156 THR 159 -0.48594 138 HIS 157 THR 159 -0.95726 139 SER 158 ARG 160 -0.57943 140 SER 158 LYS 161 -0.40865 141 THR 159 LYS 161 -1.34432 142 THR 159 GLN 162 -0.36419 143 ARG 160 GLN 162 -0.58476 144 LYS 161 VAL 163 -1.24848 145 LYS 161 GLU 164 -0.46388 146 GLN 162 GLU 164 -0.98894 147 GLN 162 GLU 165 -0.39646 148 VAL 163 GLU 165 -1.27003 149 VAL 163 ALA 166 -0.42691 150 GLU 164 ALA 166 -1.12483 151 ALA 166 ASP 168 -0.90171 152 ALA 166 LYS 169 -0.44216 153 GLY 167 LYS 169 -0.67051 154 PRO 171 ASP 173 -1.30235 155 PRO 171 ASP 174 -0.65725 156 ALA 172 ASP 174 -1.29829 157 ALA 172 LYS 175 -0.47319 158 ASP 173 LYS 175 -0.88873 159 ASP 174 THR 176 -0.84698 160 ASP 174 ALA 177 -0.34152 161 LYS 175 ALA 177 -0.92610 162 LYS 175 ILE 178 -0.41932 163 THR 176 ILE 178 -0.95075 164 THR 176 GLU 179 -0.37214 165 ALA 177 GLU 179 -0.97747 166 ALA 177 SER 180 -0.49879 167 ILE 178 SER 180 -1.35342 168 ILE 178 ALA 181 -0.62761 169 GLU 179 ALA 181 -1.17509 170 GLU 179 LEU 182 -0.46262 171 SER 180 LEU 182 -1.06776 172 SER 180 THR 183 -0.42329 173 ALA 181 THR 183 -1.05349 174 ALA 181 ALA 184 -0.47689 175 LEU 182 ALA 184 -1.14640 176 LEU 182 LEU 185 -0.48421 177 THR 183 LEU 185 -1.12799 178 THR 183 GLU 186 -0.44735 179 ALA 184 GLU 186 -1.15056 180 ALA 184 THR 187 -0.65009 181 LEU 185 THR 187 -1.49729 182 LEU 185 ALA 188 -0.64102 183 GLU 186 ALA 188 -1.19281 184 GLU 186 LEU 189 -0.37872 185 THR 187 LEU 189 -1.00275 186 ALA 188 LYS 190 -0.66667 187 ASP 193 ALA 195 -1.00642 188 ASP 193 ALA 196 -0.39971 189 LYS 194 ALA 196 -1.19526 190 LYS 194 ILE 197 -0.60486 191 ALA 195 ILE 197 -1.31932 192 ALA 195 GLU 198 -0.80397 193 ALA 196 GLU 198 -1.40749 194 ALA 196 ALA 199 -0.54381 195 ILE 197 ALA 199 -1.00118 196 ILE 197 LYS 200 -0.53483 197 GLU 198 LYS 200 -1.25001 198 GLU 198 MET 201 -0.39204 199 ALA 199 MET 201 -0.82256 200 ALA 199 GLN 202 -0.37337 201 LYS 200 GLN 202 -1.39854 202 LYS 200 GLU 203 -0.50950 203 MET 201 GLU 203 -1.22545 204 MET 201 LEU 204 -0.58943 205 GLN 202 LEU 204 -1.67182 206 GLN 202 ALA 205 -0.86876 207 GLU 203 ALA 205 -1.47872 208 GLU 203 GLN 206 -0.39186 209 LEU 204 GLN 206 -0.88576 210 LEU 204 VAL 207 -0.34317 211 ALA 205 VAL 207 -0.64835 212 SER 208 LYS 210 -0.96493 213 SER 208 LEU 211 -0.44021 214 GLN 209 LEU 211 -1.00813 215 GLN 209 MET 212 -0.41046 216 LYS 210 MET 212 -1.22445 217 LYS 210 GLU 213 -0.53493 218 LEU 211 GLU 213 -1.37062 219 LEU 211 ILE 214 -0.77639 220 MET 212 ILE 214 -1.37929 221 MET 212 ALA 215 -0.58432 222 GLU 213 ALA 215 -0.94506 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.42190 2 VAL 7 ASN 28 -0.55232 3 PRO 9 LYS 27 -0.37463 4 LEU 10 ALA 26 -0.39932 5 LEU 10 GLY 56 -0.31022 6 SER 11 ILE 25 -0.72555 7 SER 11 GLN 55 -0.84686 8 LEU 12 THR 23 -0.47996 9 LEU 12 LEU 54 -0.66057 10 GLY 13 THR 22 -0.45139 11 GLY 13 VAL 53 -0.56488 12 ILE 14 MET 21 -0.44784 13 GLU 15 VAL 20 -0.87969 14 THR 16 GLY 18 -1.14133 15 GLY 19 ARG 60 -0.64166 16 VAL 20 LYS 59 -0.42519 17 ALA 26 ASN 28 -0.50519 18 PRO 32 ILE 91 -0.35155 19 THR 33 ASP 90 -0.47863 20 LYS 34 PHE 89 -0.48852 21 HIS 35 THR 88 -0.45114 22 SER 36 VAL 87 -0.37616 23 PHE 39 ARG 219 -0.68855 24 SER 40 LEU 220 -0.35332 25 THR 41 ARG 80 -0.30270 26 GLU 43 ASN 45 -0.77167 27 GLU 43 PRO 79 -0.50210 28 SER 47 GLY 74 -0.33583 29 ALA 48 LEU 72 -0.49748 30 VAL 49 ASN 71 -0.30077 31 VAL 49 THR 223 -0.74349 32 SER 50 PHE 70 -0.84918 33 ILE 51 GLN 69 -1.05638 34 HIS 52 GLY 68 -0.57619 35 VAL 53 SER 66 -0.83292 36 LEU 54 LYS 65 -0.54442 37 GLN 55 ASN 64 -0.30126 38 ARG 60 ALA 62 -0.88503 39 ALA 61 ASP 63 -0.94280 40 ILE 85 ALA 101 -0.39373 41 PHE 89 HIS 98 -0.39710 42 ASP 90 LEU 97 -0.59651 43 ILE 91 ILE 96 -0.45206 44 ASP 92 ASP 94 -0.79127 45 GLY 95 LYS 115 -0.31190 46 ILE 96 ILE 114 -0.35504 47 LEU 97 THR 113 -0.60169 48 HIS 98 ILE 112 -0.62241 49 VAL 99 LYS 111 -0.50260 50 SER 100 GLN 110 -0.55473 51 ALA 101 LYS 108 -0.30579 52 LYS 102 GLY 107 -0.44866 53 ASP 103 ASN 105 -0.75455 54 LYS 115 SER 117 -0.91689 55 LEU 120 GLU 124 -0.44765 56 ASN 121 ASP 123 -1.03642 57 ASN 121 GLU 124 -0.61202 58 GLU 122 GLU 124 -1.50900 59 GLU 122 ILE 125 -0.61259 60 ASP 123 ILE 125 -1.20195 61 ASP 123 GLN 126 -0.58071 62 GLU 124 GLN 126 -1.59914 63 GLU 124 LYS 127 -0.67964 64 ILE 125 LYS 127 -1.34566 65 ILE 125 MET 128 -0.37811 66 GLN 126 MET 128 -1.14340 67 GLN 126 VAL 129 -0.60980 68 LYS 127 VAL 129 -1.48080 69 LYS 127 ARG 130 -0.48754 70 MET 128 ARG 130 -0.77676 71 MET 128 ASP 131 -0.43259 72 VAL 129 ASP 131 -1.09797 73 VAL 129 ALA 132 -0.30653 74 ARG 130 ALA 132 -0.61089 75 ARG 130 GLU 133 -0.31155 76 ASP 131 GLU 133 -1.41423 77 ASP 131 ALA 134 -0.44911 78 ALA 132 ALA 134 -0.90470 79 ALA 132 ASN 135 -0.53288 80 GLU 133 ASN 135 -1.27229 81 ASN 135 GLU 137 -1.40788 82 ASN 135 ALA 138 -0.55133 83 ALA 136 ALA 138 -1.05026 84 ALA 136 ASP 139 -0.48728 85 GLU 137 ASP 139 -1.52209 86 GLU 137 ARG 140 -0.50996 87 ALA 138 ARG 140 -1.12775 88 ALA 138 LYS 141 -0.56167 89 ASP 139 LYS 141 -1.24672 90 ASP 139 PHE 142 -0.47076 91 ARG 140 PHE 142 -0.85164 92 ARG 140 GLU 143 -0.54832 93 LYS 141 GLU 143 -1.58697 94 LYS 141 GLU 144 -0.41885 95 PHE 142 GLU 144 -0.80883 96 PHE 142 LEU 145 -0.36299 97 GLU 143 LEU 145 -1.43074 98 GLU 143 VAL 146 -0.39809 99 GLU 144 VAL 146 -0.75304 100 GLU 144 GLN 147 -0.35860 101 LEU 145 GLN 147 -1.09050 102 LEU 145 THR 148 -0.40704 103 VAL 146 THR 148 -0.73745 104 VAL 146 ARG 149 -0.44721 105 GLN 147 ARG 149 -1.17890 106 GLN 147 ASN 150 -0.41373 107 THR 148 ASN 150 -0.85051 108 THR 148 GLN 151 -0.31314 109 ARG 149 GLN 151 -1.34369 110 ARG 149 GLY 152 -0.44896 111 ASN 150 GLY 152 -1.01922 112 ASN 150 ASP 153 -0.36761 113 GLN 151 ASP 153 -1.11430 114 GLN 151 HIS 154 -0.58468 115 GLY 152 HIS 154 -1.72949 116 GLY 152 LEU 155 -0.83387 117 ASP 153 LEU 155 -1.38703 118 ASP 153 LEU 156 -0.63708 119 HIS 154 LEU 156 -1.14021 120 HIS 154 HIS 157 -0.59424 121 LEU 155 HIS 157 -1.06214 122 LEU 155 SER 158 -0.49544 123 LEU 156 SER 158 -0.89625 124 LEU 156 THR 159 -0.48594 125 HIS 157 THR 159 -0.95726 126 SER 158 ARG 160 -0.57943 127 SER 158 LYS 161 -0.40865 128 THR 159 LYS 161 -1.34432 129 THR 159 GLN 162 -0.36419 130 ARG 160 GLN 162 -0.58476 131 LYS 161 VAL 163 -1.24848 132 LYS 161 GLU 164 -0.46388 133 GLN 162 GLU 164 -0.98894 134 GLN 162 GLU 165 -0.39646 135 VAL 163 GLU 165 -1.27003 136 VAL 163 ALA 166 -0.42691 137 GLU 164 ALA 166 -1.12483 138 ALA 166 ASP 168 -0.90171 139 ALA 166 LYS 169 -0.44216 140 GLY 167 LYS 169 -0.67051 141 PRO 171 ASP 173 -1.30235 142 PRO 171 ASP 174 -0.65725 143 ALA 172 ASP 174 -1.29829 144 ALA 172 LYS 175 -0.47319 145 ASP 173 LYS 175 -0.88873 146 ASP 174 THR 176 -0.84698 147 ASP 174 ALA 177 -0.34152 148 LYS 175 ALA 177 -0.92610 149 LYS 175 ILE 178 -0.41932 150 THR 176 ILE 178 -0.95075 151 THR 176 GLU 179 -0.37214 152 ALA 177 GLU 179 -0.97747 153 ALA 177 SER 180 -0.49879 154 ILE 178 SER 180 -1.35342 155 ILE 178 ALA 181 -0.62761 156 GLU 179 ALA 181 -1.17509 157 GLU 179 LEU 182 -0.46262 158 SER 180 LEU 182 -1.06776 159 SER 180 THR 183 -0.42329 160 ALA 181 THR 183 -1.05349 161 ALA 181 ALA 184 -0.47689 162 LEU 182 ALA 184 -1.14640 163 LEU 182 LEU 185 -0.48421 164 THR 183 LEU 185 -1.12799 165 THR 183 GLU 186 -0.44735 166 ALA 184 GLU 186 -1.15056 167 ALA 184 THR 187 -0.65009 168 LEU 185 THR 187 -1.49729 169 LEU 185 ALA 188 -0.64102 170 GLU 186 ALA 188 -1.19281 171 GLU 186 LEU 189 -0.37872 172 THR 187 LEU 189 -1.00275 173 ALA 188 LYS 190 -0.66667 174 ASP 193 ALA 195 -1.00642 175 ASP 193 ALA 196 -0.39971 176 LYS 194 ALA 196 -1.19526 177 LYS 194 ILE 197 -0.60486 178 ALA 195 ILE 197 -1.31932 179 ALA 195 GLU 198 -0.80397 180 ALA 196 GLU 198 -1.40749 181 ALA 196 ALA 199 -0.54381 182 ILE 197 ALA 199 -1.00118 183 ILE 197 LYS 200 -0.53483 184 GLU 198 LYS 200 -1.25001 185 GLU 198 MET 201 -0.39204 186 ALA 199 MET 201 -0.82256 187 ALA 199 GLN 202 -0.37337 188 LYS 200 GLN 202 -1.39854 189 LYS 200 GLU 203 -0.50950 190 MET 201 GLU 203 -1.22545 191 MET 201 LEU 204 -0.58943 192 GLN 202 LEU 204 -1.67182 193 GLN 202 ALA 205 -0.86876 194 GLU 203 ALA 205 -1.47872 195 GLU 203 GLN 206 -0.39186 196 LEU 204 GLN 206 -0.88576 197 LEU 204 VAL 207 -0.34317 198 ALA 205 VAL 207 -0.64835 199 SER 208 LYS 210 -0.96493 200 SER 208 LEU 211 -0.44021 201 GLN 209 LEU 211 -1.00813 202 GLN 209 MET 212 -0.41046 203 LYS 210 MET 212 -1.22445 204 LYS 210 GLU 213 -0.53493 205 LEU 211 GLU 213 -1.37062 206 LEU 211 ILE 214 -0.77639 207 MET 212 ILE 214 -1.37929 208 MET 212 ALA 215 -0.58432 209 GLU 213 ALA 215 -0.94506 Helix 1 121 135 Helix 2 136 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 47 52 72 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 48 53 73 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 136 helix 137 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.371758680433722 1 roznica 0.372058172293928 1 roznica 0.372357602796787 1 roznica 0.372656736852110 1 roznica 0.372955340210742 1 roznica 0.373253179391722 1 roznica 0.373550021561790 1 roznica 0.373845634345257 1 roznica 0.374139785620385 1 roznica 0.374432243234350 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 GLU 43 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 GLY 95 LYS 115 162 ILE 96 THR 113 163 ILE 96 ILE 114 164 ILE 96 LYS 115 165 LEU 97 ILE 112 166 LEU 97 THR 113 167 HIS 98 LYS 111 168 HIS 98 ILE 112 169 HIS 98 THR 113 170 VAL 99 GLN 110 171 VAL 99 LYS 111 172 SER 100 GLU 109 173 SER 100 GLN 110 174 ALA 101 LYS 108 175 ALA 101 GLU 109 176 LYS 102 LYS 104 177 LYS 102 SER 106 178 LYS 102 GLY 107 179 LYS 102 LYS 108 180 ASP 103 ASN 105 181 ASP 103 SER 106 182 LYS 104 SER 106 183 ASN 105 GLY 107 184 ILE 114 ALA 116 185 LYS 115 SER 117 186 ALA 116 SER 118 187 LEU 120 GLU 122 188 LEU 120 ASP 123 189 LEU 120 GLU 124 190 ASN 121 ASP 123 191 ASN 121 GLU 124 192 ASN 121 ILE 125 193 GLU 122 GLU 124 194 GLU 122 ILE 125 195 GLU 122 GLN 126 196 ASP 123 ILE 125 197 ASP 123 GLN 126 198 ASP 123 LYS 127 199 GLU 124 GLN 126 200 GLU 124 LYS 127 201 ILE 125 LYS 127 202 ILE 125 MET 128 203 GLN 126 MET 128 204 GLN 126 VAL 129 205 GLN 126 ARG 130 206 LYS 127 VAL 129 207 LYS 127 ARG 130 208 LYS 127 ASP 131 209 MET 128 ARG 130 210 MET 128 ASP 131 211 VAL 129 ASP 131 212 VAL 129 ALA 132 213 ARG 130 ALA 132 214 ARG 130 GLU 133 215 ASP 131 GLU 133 216 ASP 131 ALA 134 217 ASP 131 ASN 135 218 ALA 132 ALA 134 219 ALA 132 ASN 135 220 GLU 133 ASN 135 221 ALA 134 ALA 136 222 ASN 135 GLU 137 223 ASN 135 ALA 138 224 ASN 135 ASP 139 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 GLU 137 LYS 141 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 173 300 LEU 170 ASP 174 301 PRO 171 ASP 173 302 PRO 171 ASP 174 303 PRO 171 LYS 175 304 ALA 172 ASP 174 305 ALA 172 LYS 175 306 ASP 173 LYS 175 307 ASP 173 THR 176 308 ASP 174 THR 176 309 ASP 174 ALA 177 310 LYS 175 ALA 177 311 LYS 175 ILE 178 312 THR 176 ILE 178 313 THR 176 GLU 179 314 ALA 177 GLU 179 315 ALA 177 SER 180 316 ALA 177 ALA 181 317 ILE 178 SER 180 318 ILE 178 ALA 181 319 ILE 178 LEU 182 320 GLU 179 ALA 181 321 GLU 179 LEU 182 322 SER 180 LEU 182 323 SER 180 THR 183 324 ALA 181 THR 183 325 ALA 181 ALA 184 326 LEU 182 ALA 184 327 LEU 182 LEU 185 328 THR 183 LEU 185 329 THR 183 GLU 186 330 THR 183 THR 187 331 ALA 184 GLU 186 332 ALA 184 THR 187 333 ALA 184 ALA 188 334 LEU 185 THR 187 335 LEU 185 ALA 188 336 GLU 186 ALA 188 337 GLU 186 LEU 189 338 THR 187 LEU 189 339 THR 187 LYS 190 340 ALA 188 LYS 190 341 LEU 189 GLY 191 342 GLY 191 ASP 193 343 GLU 192 LYS 194 344 ASP 193 ALA 195 345 ASP 193 ALA 196 346 LYS 194 ALA 196 347 LYS 194 ILE 197 348 LYS 194 GLU 198 349 ALA 195 ILE 197 350 ALA 195 GLU 198 351 ALA 195 ALA 199 352 ALA 196 GLU 198 353 ALA 196 ALA 199 354 ALA 196 LYS 200 355 ILE 197 ALA 199 356 ILE 197 LYS 200 357 ILE 197 MET 201 358 GLU 198 LYS 200 359 GLU 198 MET 201 360 ALA 199 MET 201 361 ALA 199 GLN 202 362 LYS 200 GLN 202 363 LYS 200 GLU 203 364 MET 201 GLU 203 365 MET 201 LEU 204 366 MET 201 ALA 205 367 GLN 202 LEU 204 368 GLN 202 ALA 205 369 GLN 202 GLN 206 370 GLU 203 ALA 205 371 GLU 203 GLN 206 372 LEU 204 GLN 206 373 LEU 204 VAL 207 374 ALA 205 VAL 207 375 GLN 206 SER 208 376 VAL 207 GLN 209 377 SER 208 LYS 210 378 SER 208 LEU 211 379 GLN 209 LEU 211 380 GLN 209 MET 212 381 LYS 210 MET 212 382 LYS 210 GLU 213 383 LYS 210 ILE 214 384 LEU 211 GLU 213 385 LEU 211 ILE 214 386 LEU 211 ALA 215 387 MET 212 ILE 214 388 MET 212 ALA 215 389 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.251393313650 VDW energy between peptide-group centers: -391.562949548879 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.41809 2 VAL 7 ASN 28 -0.54940 3 VAL 7 THR 29 -0.54482 4 PRO 9 LYS 27 -0.37555 5 LEU 10 ALA 26 -0.39968 6 LEU 10 GLN 55 -0.49858 7 LEU 10 GLY 56 -0.31038 8 SER 11 ILE 25 -0.71764 9 SER 11 GLN 55 -0.85424 10 LEU 12 THR 23 -0.47822 11 LEU 12 LEU 24 -0.39087 12 LEU 12 LEU 54 -0.66350 13 GLY 13 MET 21 -0.36741 14 GLY 13 THR 22 -0.45849 15 GLY 13 VAL 53 -0.56289 16 ILE 14 MET 21 -0.45063 17 GLU 15 GLY 19 -0.43327 18 GLU 15 VAL 20 -0.86649 19 THR 16 GLY 18 -1.12394 20 GLY 19 ARG 60 -0.63749 21 VAL 20 LYS 59 -0.42768 22 VAL 20 ARG 60 -0.55657 23 ALA 26 ASN 28 -0.50373 24 PRO 32 ILE 91 -0.34957 25 THR 33 ASP 90 -0.48018 26 LYS 34 THR 88 -0.31067 27 LYS 34 PHE 89 -0.48695 28 HIS 35 THR 88 -0.45003 29 SER 36 VAL 87 -0.37612 30 PHE 39 ARG 219 -0.68903 31 SER 40 LEU 220 -0.35834 32 THR 41 ARG 80 -0.30053 33 THR 41 LEU 220 -0.32934 34 GLU 43 ASN 45 -0.76906 35 GLU 43 PRO 79 -0.52132 36 SER 47 ASP 73 -0.33337 37 SER 47 GLY 74 -0.33628 38 ALA 48 LEU 72 -0.50144 39 VAL 49 THR 223 -0.74356 40 SER 50 PHE 70 -0.84802 41 ILE 51 GLN 69 -1.05093 42 HIS 52 GLY 68 -0.57259 43 VAL 53 SER 66 -0.82994 44 LEU 54 ASN 64 -0.32363 45 LEU 54 LYS 65 -0.54251 46 GLN 55 ASN 64 -0.30083 47 ARG 60 ALA 62 -0.88889 48 ALA 61 ASP 63 -0.94675 49 ILE 85 ALA 101 -0.38469 50 GLU 86 ALA 101 -0.31763 51 PHE 89 HIS 98 -0.39686 52 ASP 90 LEU 97 -0.59636 53 ILE 91 GLY 95 -0.44036 54 ILE 91 ILE 96 -0.45351 55 ASP 92 ASP 94 -0.79699 56 GLY 95 LYS 115 -0.30926 57 ILE 96 ILE 114 -0.35525 58 LEU 97 THR 113 -0.60305 59 HIS 98 ILE 112 -0.62067 60 VAL 99 LYS 111 -0.50421 61 SER 100 GLU 109 -0.34277 62 SER 100 GLN 110 -0.56135 63 ALA 101 LYS 108 -0.30743 64 ALA 101 GLU 109 -0.30046 65 LYS 102 GLY 107 -0.44881 66 ASP 103 ASN 105 -0.76595 67 LYS 115 SER 117 -0.91360 68 LEU 120 GLU 124 -0.45225 69 ASN 121 ASP 123 -1.03216 70 ASN 121 GLU 124 -0.63447 71 GLU 122 GLU 124 -1.58251 72 GLU 122 ILE 125 -0.61989 73 ASP 123 ILE 125 -1.17108 74 ASP 123 GLN 126 -0.57452 75 GLU 124 GLN 126 -1.57813 76 GLU 124 LYS 127 -0.67846 77 ILE 125 LYS 127 -1.37772 78 ILE 125 MET 128 -0.37726 79 GLN 126 MET 128 -1.15139 80 GLN 126 VAL 129 -0.61335 81 LYS 127 VAL 129 -1.46759 82 LYS 127 ARG 130 -0.48514 83 MET 128 ARG 130 -0.77335 84 MET 128 ASP 131 -0.43712 85 VAL 129 ASP 131 -1.11461 86 VAL 129 ALA 132 -0.30578 87 ARG 130 ALA 132 -0.60111 88 ARG 130 GLU 133 -0.30248 89 ASP 131 GLU 133 -1.37431 90 ASP 131 ALA 134 -0.44289 91 ALA 132 ALA 134 -0.89803 92 ALA 132 ASN 135 -0.54363 93 GLU 133 ASN 135 -1.33548 94 ASN 135 GLU 137 -1.37816 95 ASN 135 ALA 138 -0.53931 96 ALA 136 ALA 138 -1.04172 97 ALA 136 ASP 139 -0.48998 98 GLU 137 ASP 139 -1.58498 99 GLU 137 ARG 140 -0.52081 100 ALA 138 ARG 140 -1.12551 101 ALA 138 LYS 141 -0.56869 102 ASP 139 LYS 141 -1.25280 103 ASP 139 PHE 142 -0.45916 104 ARG 140 PHE 142 -0.83177 105 ARG 140 GLU 143 -0.53956 106 LYS 141 GLU 143 -1.55884 107 LYS 141 GLU 144 -0.41867 108 PHE 142 GLU 144 -0.81645 109 PHE 142 LEU 145 -0.36666 110 GLU 143 LEU 145 -1.47308 111 GLU 143 VAL 146 -0.40583 112 GLU 144 VAL 146 -0.75120 113 GLU 144 GLN 147 -0.35972 114 LEU 145 GLN 147 -1.09340 115 LEU 145 THR 148 -0.40615 116 VAL 146 THR 148 -0.74392 117 VAL 146 ARG 149 -0.44766 118 GLN 147 ARG 149 -1.17219 119 GLN 147 ASN 150 -0.41068 120 THR 148 ASN 150 -0.85054 121 THR 148 GLN 151 -0.31166 122 ARG 149 GLN 151 -1.35648 123 ARG 149 GLY 152 -0.45396 124 ASN 150 GLY 152 -1.02475 125 ASN 150 ASP 153 -0.36411 126 GLN 151 ASP 153 -1.09925 127 GLN 151 HIS 154 -0.57757 128 GLY 152 HIS 154 -1.70690 129 GLY 152 LEU 155 -0.82692 130 ASP 153 LEU 155 -1.38854 131 ASP 153 LEU 156 -0.64059 132 HIS 154 LEU 156 -1.14864 133 HIS 154 HIS 157 -0.59866 134 LEU 155 HIS 157 -1.06175 135 LEU 155 SER 158 -0.49912 136 LEU 156 SER 158 -0.90681 137 LEU 156 THR 159 -0.49295 138 HIS 157 THR 159 -0.96062 139 SER 158 ARG 160 -0.56603 140 SER 158 LYS 161 -0.39892 141 THR 159 LYS 161 -1.33064 142 THR 159 GLN 162 -0.36140 143 ARG 160 GLN 162 -0.58139 144 LYS 161 VAL 163 -1.28702 145 LYS 161 GLU 164 -0.47166 146 GLN 162 GLU 164 -0.97725 147 GLN 162 GLU 165 -0.39321 148 VAL 163 GLU 165 -1.25911 149 VAL 163 ALA 166 -0.42559 150 GLU 164 ALA 166 -1.13689 151 ALA 166 ASP 168 -0.90573 152 ALA 166 LYS 169 -0.44130 153 GLY 167 LYS 169 -0.66816 154 PRO 171 ASP 173 -1.31713 155 PRO 171 ASP 174 -0.66097 156 ALA 172 ASP 174 -1.30722 157 ALA 172 LYS 175 -0.47551 158 ASP 173 LYS 175 -0.88817 159 ASP 174 THR 176 -0.84560 160 ASP 174 ALA 177 -0.33905 161 LYS 175 ALA 177 -0.92076 162 LYS 175 ILE 178 -0.41611 163 THR 176 ILE 178 -0.94333 164 THR 176 GLU 179 -0.37270 165 ALA 177 GLU 179 -0.98626 166 ALA 177 SER 180 -0.50747 167 ILE 178 SER 180 -1.37084 168 ILE 178 ALA 181 -0.63122 169 GLU 179 ALA 181 -1.17289 170 GLU 179 LEU 182 -0.46071 171 SER 180 LEU 182 -1.05934 172 SER 180 THR 183 -0.42160 173 ALA 181 THR 183 -1.05480 174 ALA 181 ALA 184 -0.47923 175 LEU 182 ALA 184 -1.16171 176 LEU 182 LEU 185 -0.48870 177 THR 183 LEU 185 -1.13238 178 THR 183 GLU 186 -0.44893 179 ALA 184 GLU 186 -1.15715 180 ALA 184 THR 187 -0.64925 181 LEU 185 THR 187 -1.50063 182 LEU 185 ALA 188 -0.63905 183 GLU 186 ALA 188 -1.18298 184 GLU 186 LEU 189 -0.37562 185 THR 187 LEU 189 -1.00440 186 ALA 188 LYS 190 -0.66470 187 ASP 193 ALA 195 -1.01400 188 ASP 193 ALA 196 -0.39783 189 LYS 194 ALA 196 -1.17491 190 LYS 194 ILE 197 -0.60252 191 ALA 195 ILE 197 -1.32744 192 ALA 195 GLU 198 -0.81065 193 ALA 196 GLU 198 -1.41832 194 ALA 196 ALA 199 -0.54715 195 ILE 197 ALA 199 -1.00315 196 ILE 197 LYS 200 -0.53050 197 GLU 198 LYS 200 -1.23241 198 GLU 198 MET 201 -0.38862 199 ALA 199 MET 201 -0.82350 200 ALA 199 GLN 202 -0.37443 201 LYS 200 GLN 202 -1.41700 202 LYS 200 GLU 203 -0.51556 203 MET 201 GLU 203 -1.22654 204 MET 201 LEU 204 -0.59307 205 GLN 202 LEU 204 -1.67169 206 GLN 202 ALA 205 -0.87213 207 GLU 203 ALA 205 -1.48082 208 GLU 203 GLN 206 -0.39113 209 LEU 204 GLN 206 -0.88252 210 LEU 204 VAL 207 -0.34000 211 ALA 205 VAL 207 -0.64170 212 SER 208 LYS 210 -0.97019 213 SER 208 LEU 211 -0.44171 214 GLN 209 LEU 211 -1.01215 215 GLN 209 MET 212 -0.41030 216 LYS 210 MET 212 -1.22260 217 LYS 210 GLU 213 -0.53532 218 LEU 211 GLU 213 -1.38336 219 LEU 211 ILE 214 -0.78403 220 MET 212 ILE 214 -1.39444 221 MET 212 ALA 215 -0.58581 222 GLU 213 ALA 215 -0.94173 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.41809 2 VAL 7 ASN 28 -0.54940 3 PRO 9 LYS 27 -0.37555 4 LEU 10 ALA 26 -0.39968 5 LEU 10 GLY 56 -0.31038 6 SER 11 ILE 25 -0.71764 7 SER 11 GLN 55 -0.85424 8 LEU 12 THR 23 -0.47822 9 LEU 12 LEU 54 -0.66350 10 GLY 13 THR 22 -0.45849 11 GLY 13 VAL 53 -0.56289 12 ILE 14 MET 21 -0.45063 13 GLU 15 VAL 20 -0.86649 14 THR 16 GLY 18 -1.12394 15 GLY 19 ARG 60 -0.63749 16 VAL 20 LYS 59 -0.42768 17 ALA 26 ASN 28 -0.50373 18 PRO 32 ILE 91 -0.34957 19 THR 33 ASP 90 -0.48018 20 LYS 34 PHE 89 -0.48695 21 HIS 35 THR 88 -0.45003 22 SER 36 VAL 87 -0.37612 23 PHE 39 ARG 219 -0.68903 24 SER 40 LEU 220 -0.35834 25 THR 41 ARG 80 -0.30053 26 GLU 43 ASN 45 -0.76906 27 GLU 43 PRO 79 -0.52132 28 SER 47 GLY 74 -0.33628 29 ALA 48 LEU 72 -0.50144 30 VAL 49 THR 223 -0.74356 31 SER 50 PHE 70 -0.84802 32 ILE 51 GLN 69 -1.05093 33 HIS 52 GLY 68 -0.57259 34 VAL 53 SER 66 -0.82994 35 LEU 54 LYS 65 -0.54251 36 GLN 55 ASN 64 -0.30083 37 ARG 60 ALA 62 -0.88889 38 ALA 61 ASP 63 -0.94675 39 ILE 85 ALA 101 -0.38469 40 PHE 89 HIS 98 -0.39686 41 ASP 90 LEU 97 -0.59636 42 ILE 91 ILE 96 -0.45351 43 ASP 92 ASP 94 -0.79699 44 GLY 95 LYS 115 -0.30926 45 ILE 96 ILE 114 -0.35525 46 LEU 97 THR 113 -0.60305 47 HIS 98 ILE 112 -0.62067 48 VAL 99 LYS 111 -0.50421 49 SER 100 GLN 110 -0.56135 50 ALA 101 LYS 108 -0.30743 51 LYS 102 GLY 107 -0.44881 52 ASP 103 ASN 105 -0.76595 53 LYS 115 SER 117 -0.91360 54 LEU 120 GLU 124 -0.45225 55 ASN 121 ASP 123 -1.03216 56 ASN 121 GLU 124 -0.63447 57 GLU 122 GLU 124 -1.58251 58 GLU 122 ILE 125 -0.61989 59 ASP 123 ILE 125 -1.17108 60 ASP 123 GLN 126 -0.57452 61 GLU 124 GLN 126 -1.57813 62 GLU 124 LYS 127 -0.67846 63 ILE 125 LYS 127 -1.37772 64 ILE 125 MET 128 -0.37726 65 GLN 126 MET 128 -1.15139 66 GLN 126 VAL 129 -0.61335 67 LYS 127 VAL 129 -1.46759 68 LYS 127 ARG 130 -0.48514 69 MET 128 ARG 130 -0.77335 70 MET 128 ASP 131 -0.43712 71 VAL 129 ASP 131 -1.11461 72 VAL 129 ALA 132 -0.30578 73 ARG 130 ALA 132 -0.60111 74 ARG 130 GLU 133 -0.30248 75 ASP 131 GLU 133 -1.37431 76 ASP 131 ALA 134 -0.44289 77 ALA 132 ALA 134 -0.89803 78 ALA 132 ASN 135 -0.54363 79 GLU 133 ASN 135 -1.33548 80 ASN 135 GLU 137 -1.37816 81 ASN 135 ALA 138 -0.53931 82 ALA 136 ALA 138 -1.04172 83 ALA 136 ASP 139 -0.48998 84 GLU 137 ASP 139 -1.58498 85 GLU 137 ARG 140 -0.52081 86 ALA 138 ARG 140 -1.12551 87 ALA 138 LYS 141 -0.56869 88 ASP 139 LYS 141 -1.25280 89 ASP 139 PHE 142 -0.45916 90 ARG 140 PHE 142 -0.83177 91 ARG 140 GLU 143 -0.53956 92 LYS 141 GLU 143 -1.55884 93 LYS 141 GLU 144 -0.41867 94 PHE 142 GLU 144 -0.81645 95 PHE 142 LEU 145 -0.36666 96 GLU 143 LEU 145 -1.47308 97 GLU 143 VAL 146 -0.40583 98 GLU 144 VAL 146 -0.75120 99 GLU 144 GLN 147 -0.35972 100 LEU 145 GLN 147 -1.09340 101 LEU 145 THR 148 -0.40615 102 VAL 146 THR 148 -0.74392 103 VAL 146 ARG 149 -0.44766 104 GLN 147 ARG 149 -1.17219 105 GLN 147 ASN 150 -0.41068 106 THR 148 ASN 150 -0.85054 107 THR 148 GLN 151 -0.31166 108 ARG 149 GLN 151 -1.35648 109 ARG 149 GLY 152 -0.45396 110 ASN 150 GLY 152 -1.02475 111 ASN 150 ASP 153 -0.36411 112 GLN 151 ASP 153 -1.09925 113 GLN 151 HIS 154 -0.57757 114 GLY 152 HIS 154 -1.70690 115 GLY 152 LEU 155 -0.82692 116 ASP 153 LEU 155 -1.38854 117 ASP 153 LEU 156 -0.64059 118 HIS 154 LEU 156 -1.14864 119 HIS 154 HIS 157 -0.59866 120 LEU 155 HIS 157 -1.06175 121 LEU 155 SER 158 -0.49912 122 LEU 156 SER 158 -0.90681 123 LEU 156 THR 159 -0.49295 124 HIS 157 THR 159 -0.96062 125 SER 158 ARG 160 -0.56603 126 SER 158 LYS 161 -0.39892 127 THR 159 LYS 161 -1.33064 128 THR 159 GLN 162 -0.36140 129 ARG 160 GLN 162 -0.58139 130 LYS 161 VAL 163 -1.28702 131 LYS 161 GLU 164 -0.47166 132 GLN 162 GLU 164 -0.97725 133 GLN 162 GLU 165 -0.39321 134 VAL 163 GLU 165 -1.25911 135 VAL 163 ALA 166 -0.42559 136 GLU 164 ALA 166 -1.13689 137 ALA 166 ASP 168 -0.90573 138 ALA 166 LYS 169 -0.44130 139 GLY 167 LYS 169 -0.66816 140 PRO 171 ASP 173 -1.31713 141 PRO 171 ASP 174 -0.66097 142 ALA 172 ASP 174 -1.30722 143 ALA 172 LYS 175 -0.47551 144 ASP 173 LYS 175 -0.88817 145 ASP 174 THR 176 -0.84560 146 ASP 174 ALA 177 -0.33905 147 LYS 175 ALA 177 -0.92076 148 LYS 175 ILE 178 -0.41611 149 THR 176 ILE 178 -0.94333 150 THR 176 GLU 179 -0.37270 151 ALA 177 GLU 179 -0.98626 152 ALA 177 SER 180 -0.50747 153 ILE 178 SER 180 -1.37084 154 ILE 178 ALA 181 -0.63122 155 GLU 179 ALA 181 -1.17289 156 GLU 179 LEU 182 -0.46071 157 SER 180 LEU 182 -1.05934 158 SER 180 THR 183 -0.42160 159 ALA 181 THR 183 -1.05480 160 ALA 181 ALA 184 -0.47923 161 LEU 182 ALA 184 -1.16171 162 LEU 182 LEU 185 -0.48870 163 THR 183 LEU 185 -1.13238 164 THR 183 GLU 186 -0.44893 165 ALA 184 GLU 186 -1.15715 166 ALA 184 THR 187 -0.64925 167 LEU 185 THR 187 -1.50063 168 LEU 185 ALA 188 -0.63905 169 GLU 186 ALA 188 -1.18298 170 GLU 186 LEU 189 -0.37562 171 THR 187 LEU 189 -1.00440 172 ALA 188 LYS 190 -0.66470 173 ASP 193 ALA 195 -1.01400 174 ASP 193 ALA 196 -0.39783 175 LYS 194 ALA 196 -1.17491 176 LYS 194 ILE 197 -0.60252 177 ALA 195 ILE 197 -1.32744 178 ALA 195 GLU 198 -0.81065 179 ALA 196 GLU 198 -1.41832 180 ALA 196 ALA 199 -0.54715 181 ILE 197 ALA 199 -1.00315 182 ILE 197 LYS 200 -0.53050 183 GLU 198 LYS 200 -1.23241 184 GLU 198 MET 201 -0.38862 185 ALA 199 MET 201 -0.82350 186 ALA 199 GLN 202 -0.37443 187 LYS 200 GLN 202 -1.41700 188 LYS 200 GLU 203 -0.51556 189 MET 201 GLU 203 -1.22654 190 MET 201 LEU 204 -0.59307 191 GLN 202 LEU 204 -1.67169 192 GLN 202 ALA 205 -0.87213 193 GLU 203 ALA 205 -1.48082 194 GLU 203 GLN 206 -0.39113 195 LEU 204 GLN 206 -0.88252 196 LEU 204 VAL 207 -0.34000 197 ALA 205 VAL 207 -0.64170 198 SER 208 LYS 210 -0.97019 199 SER 208 LEU 211 -0.44171 200 GLN 209 LEU 211 -1.01215 201 GLN 209 MET 212 -0.41030 202 LYS 210 MET 212 -1.22260 203 LYS 210 GLU 213 -0.53532 204 LEU 211 GLU 213 -1.38336 205 LEU 211 ILE 214 -0.78403 206 MET 212 ILE 214 -1.39444 207 MET 212 ALA 215 -0.58581 208 GLU 213 ALA 215 -0.94173 Helix 1 121 135 Helix 2 136 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 136 helix 137 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.374722775477341 1 roznica 0.375011148527478 1 roznica 0.375297128382784 1 roznica 0.375580479793740 1 roznica 0.375860965963024 1 roznica 0.376138348271239 1 roznica 0.376412386045256 1 roznica 0.376682836348403 1 roznica 0.376949453854060 1 roznica 0.377211990764834 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 ARG 80 86 THR 41 LEU 220 87 THR 41 LEU 221 88 ALA 42 ARG 80 89 GLU 43 ASN 45 90 GLU 43 PRO 79 91 ASP 44 GLN 46 92 ASP 44 PRO 77 93 ASP 44 ALA 78 94 ASP 44 PRO 79 95 ASN 45 SER 47 96 ASN 45 PRO 77 97 GLN 46 ALA 48 98 SER 47 ASP 73 99 SER 47 GLY 74 100 ALA 48 ASN 71 101 ALA 48 LEU 72 102 ALA 48 ASP 73 103 ALA 48 THR 223 104 VAL 49 PHE 70 105 VAL 49 ASN 71 106 VAL 49 LEU 222 107 VAL 49 THR 223 108 SER 50 GLN 69 109 SER 50 PHE 70 110 SER 50 ASN 71 111 ILE 51 GLY 68 112 ILE 51 GLN 69 113 ILE 51 PHE 70 114 HIS 52 SER 66 115 HIS 52 LEU 67 116 HIS 52 GLY 68 117 HIS 52 GLN 69 118 VAL 53 LYS 65 119 VAL 53 SER 66 120 VAL 53 LEU 67 121 LEU 54 ASN 64 122 LEU 54 LYS 65 123 LEU 54 SER 66 124 GLN 55 ASN 64 125 GLY 56 ARG 58 126 GLU 57 LYS 59 127 ARG 58 ARG 60 128 LYS 59 ALA 61 129 ARG 60 ALA 62 130 ARG 60 ASP 63 131 ALA 61 ASP 63 132 ALA 62 ASN 64 133 LYS 65 LEU 67 134 SER 66 GLY 68 135 ILE 75 PRO 77 136 ALA 78 ARG 80 137 PRO 79 GLY 81 138 ARG 80 MET 82 139 GLY 81 PRO 83 140 ILE 85 ALA 101 141 ILE 85 LYS 102 142 GLU 86 SER 100 143 GLU 86 ALA 101 144 VAL 87 VAL 99 145 VAL 87 SER 100 146 THR 88 HIS 98 147 THR 88 VAL 99 148 PHE 89 LEU 97 149 PHE 89 HIS 98 150 ASP 90 ILE 96 151 ASP 90 LEU 97 152 ILE 91 ALA 93 153 ILE 91 ASP 94 154 ILE 91 GLY 95 155 ILE 91 ILE 96 156 ILE 91 LEU 97 157 ASP 92 ASP 94 158 ASP 92 GLY 95 159 ALA 93 GLY 95 160 GLY 95 LYS 115 161 ILE 96 THR 113 162 ILE 96 ILE 114 163 ILE 96 LYS 115 164 LEU 97 ILE 112 165 LEU 97 THR 113 166 HIS 98 LYS 111 167 HIS 98 ILE 112 168 HIS 98 THR 113 169 VAL 99 GLN 110 170 VAL 99 LYS 111 171 SER 100 GLU 109 172 SER 100 GLN 110 173 ALA 101 LYS 108 174 ALA 101 GLU 109 175 LYS 102 LYS 104 176 LYS 102 SER 106 177 LYS 102 GLY 107 178 LYS 102 LYS 108 179 ASP 103 ASN 105 180 ASP 103 SER 106 181 LYS 104 SER 106 182 ASN 105 GLY 107 183 ILE 114 ALA 116 184 LYS 115 SER 117 185 ALA 116 SER 118 186 LEU 120 GLU 122 187 LEU 120 ASP 123 188 LEU 120 GLU 124 189 ASN 121 ASP 123 190 ASN 121 GLU 124 191 ASN 121 ILE 125 192 GLU 122 GLU 124 193 GLU 122 ILE 125 194 GLU 122 GLN 126 195 ASP 123 ILE 125 196 ASP 123 GLN 126 197 ASP 123 LYS 127 198 GLU 124 GLN 126 199 GLU 124 LYS 127 200 ILE 125 LYS 127 201 ILE 125 MET 128 202 GLN 126 MET 128 203 GLN 126 VAL 129 204 GLN 126 ARG 130 205 LYS 127 VAL 129 206 LYS 127 ARG 130 207 LYS 127 ASP 131 208 MET 128 ARG 130 209 MET 128 ASP 131 210 VAL 129 ASP 131 211 VAL 129 ALA 132 212 ARG 130 ALA 132 213 ARG 130 GLU 133 214 ASP 131 GLU 133 215 ASP 131 ALA 134 216 ASP 131 ASN 135 217 ALA 132 ALA 134 218 ALA 132 ASN 135 219 GLU 133 ASN 135 220 ALA 134 ALA 136 221 ASN 135 GLU 137 222 ASN 135 ALA 138 223 ALA 136 ALA 138 224 ALA 136 ASP 139 225 GLU 137 ASP 139 226 GLU 137 ARG 140 227 GLU 137 LYS 141 228 ALA 138 ARG 140 229 ALA 138 LYS 141 230 ALA 138 PHE 142 231 ASP 139 LYS 141 232 ASP 139 PHE 142 233 ASP 139 GLU 143 234 ARG 140 PHE 142 235 ARG 140 GLU 143 236 ARG 140 GLU 144 237 LYS 141 GLU 143 238 LYS 141 GLU 144 239 PHE 142 GLU 144 240 PHE 142 LEU 145 241 GLU 143 LEU 145 242 GLU 143 VAL 146 243 GLU 144 VAL 146 244 GLU 144 GLN 147 245 LEU 145 GLN 147 246 LEU 145 THR 148 247 LEU 145 ARG 149 248 VAL 146 THR 148 249 VAL 146 ARG 149 250 VAL 146 ASN 150 251 GLN 147 ARG 149 252 GLN 147 ASN 150 253 THR 148 ASN 150 254 THR 148 GLN 151 255 ARG 149 GLN 151 256 ARG 149 GLY 152 257 ASN 150 GLY 152 258 ASN 150 ASP 153 259 GLN 151 ASP 153 260 GLN 151 HIS 154 261 GLN 151 LEU 155 262 GLY 152 HIS 154 263 GLY 152 LEU 155 264 GLY 152 LEU 156 265 ASP 153 LEU 155 266 ASP 153 LEU 156 267 ASP 153 HIS 157 268 HIS 154 LEU 156 269 HIS 154 HIS 157 270 HIS 154 SER 158 271 LEU 155 HIS 157 272 LEU 155 SER 158 273 LEU 155 THR 159 274 LEU 156 SER 158 275 LEU 156 THR 159 276 HIS 157 THR 159 277 HIS 157 ARG 160 278 SER 158 ARG 160 279 SER 158 LYS 161 280 SER 158 GLN 162 281 THR 159 LYS 161 282 THR 159 GLN 162 283 ARG 160 GLN 162 284 ARG 160 VAL 163 285 LYS 161 VAL 163 286 LYS 161 GLU 164 287 GLN 162 GLU 164 288 GLN 162 GLU 165 289 VAL 163 GLU 165 290 VAL 163 ALA 166 291 GLU 164 ALA 166 292 GLU 165 GLY 167 293 ALA 166 ASP 168 294 ALA 166 LYS 169 295 GLY 167 LYS 169 296 ASP 168 LEU 170 297 LEU 170 ALA 172 298 LEU 170 ASP 173 299 LEU 170 ASP 174 300 PRO 171 ASP 173 301 PRO 171 ASP 174 302 PRO 171 LYS 175 303 ALA 172 ASP 174 304 ALA 172 LYS 175 305 ASP 173 LYS 175 306 ASP 173 THR 176 307 ASP 174 THR 176 308 ASP 174 ALA 177 309 LYS 175 ALA 177 310 LYS 175 ILE 178 311 THR 176 ILE 178 312 THR 176 GLU 179 313 ALA 177 GLU 179 314 ALA 177 SER 180 315 ALA 177 ALA 181 316 ILE 178 SER 180 317 ILE 178 ALA 181 318 ILE 178 LEU 182 319 GLU 179 ALA 181 320 GLU 179 LEU 182 321 SER 180 LEU 182 322 SER 180 THR 183 323 ALA 181 THR 183 324 ALA 181 ALA 184 325 LEU 182 ALA 184 326 LEU 182 LEU 185 327 THR 183 LEU 185 328 THR 183 GLU 186 329 THR 183 THR 187 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ALA 196 LYS 200 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 ILE 197 MET 201 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLN 202 GLN 206 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 GLN 206 SER 208 375 VAL 207 GLN 209 376 SER 208 LYS 210 377 SER 208 LEU 211 378 GLN 209 LEU 211 379 GLN 209 MET 212 380 LYS 210 MET 212 381 LYS 210 GLU 213 382 LYS 210 ILE 214 383 LEU 211 GLU 213 384 LEU 211 ILE 214 385 LEU 211 ALA 215 386 MET 212 ILE 214 387 MET 212 ALA 215 388 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.446690378143 VDW energy between peptide-group centers: -390.888858092083 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.41397 2 VAL 7 ASN 28 -0.54759 3 VAL 7 THR 29 -0.54115 4 PRO 9 LYS 27 -0.37645 5 LEU 10 ALA 26 -0.39982 6 LEU 10 GLN 55 -0.49746 7 LEU 10 GLY 56 -0.31100 8 SER 11 ILE 25 -0.70980 9 SER 11 GLN 55 -0.86143 10 LEU 12 THR 23 -0.47637 11 LEU 12 LEU 24 -0.38507 12 LEU 12 LEU 54 -0.66634 13 GLY 13 MET 21 -0.37322 14 GLY 13 THR 22 -0.46705 15 GLY 13 VAL 53 -0.56174 16 ILE 14 MET 21 -0.45295 17 GLU 15 GLY 19 -0.42682 18 GLU 15 VAL 20 -0.85570 19 THR 16 GLY 18 -1.10454 20 GLY 19 ARG 60 -0.63105 21 VAL 20 LYS 59 -0.42889 22 VAL 20 ARG 60 -0.55581 23 ALA 26 ASN 28 -0.50153 24 PRO 32 ILE 91 -0.34776 25 THR 33 ASP 90 -0.48148 26 LYS 34 THR 88 -0.30775 27 LYS 34 PHE 89 -0.48568 28 HIS 35 THR 88 -0.44937 29 SER 36 VAL 87 -0.37575 30 PHE 39 ARG 219 -0.68878 31 SER 40 LEU 220 -0.36403 32 THR 41 LEU 220 -0.33608 33 GLU 43 ASN 45 -0.76972 34 GLU 43 PRO 79 -0.53925 35 SER 47 ASP 73 -0.33195 36 SER 47 GLY 74 -0.33635 37 ALA 48 LEU 72 -0.50555 38 VAL 49 THR 223 -0.74373 39 SER 50 PHE 70 -0.84780 40 ILE 51 GLN 69 -1.04461 41 HIS 52 GLY 68 -0.56946 42 VAL 53 SER 66 -0.82612 43 LEU 54 ASN 64 -0.32339 44 LEU 54 LYS 65 -0.53923 45 GLN 55 ASN 64 -0.30081 46 ARG 60 ALA 62 -0.89300 47 ALA 61 ASP 63 -0.94913 48 ILE 85 ALA 101 -0.37632 49 GLU 86 ALA 101 -0.31568 50 PHE 89 HIS 98 -0.39638 51 ASP 90 LEU 97 -0.59633 52 ILE 91 GLY 95 -0.44297 53 ILE 91 ILE 96 -0.45522 54 ASP 92 ASP 94 -0.80468 55 GLY 95 LYS 115 -0.30677 56 ILE 96 ILE 114 -0.35574 57 LEU 97 THR 113 -0.60420 58 HIS 98 ILE 112 -0.61877 59 VAL 99 LYS 111 -0.50653 60 SER 100 GLU 109 -0.34271 61 SER 100 GLN 110 -0.56724 62 ALA 101 LYS 108 -0.30874 63 ALA 101 GLU 109 -0.30179 64 LYS 102 GLY 107 -0.44834 65 ASP 103 ASN 105 -0.77957 66 LYS 115 SER 117 -0.91303 67 LEU 120 GLU 124 -0.45618 68 ASN 121 ASP 123 -1.02772 69 ASN 121 GLU 124 -0.65633 70 GLU 122 GLU 124 -1.65437 71 GLU 122 ILE 125 -0.62721 72 ASP 123 ILE 125 -1.14785 73 ASP 123 GLN 126 -0.56927 74 GLU 124 GLN 126 -1.55617 75 GLU 124 LYS 127 -0.67796 76 ILE 125 LYS 127 -1.41106 77 ILE 125 MET 128 -0.37629 78 GLN 126 MET 128 -1.15885 79 GLN 126 VAL 129 -0.61569 80 LYS 127 VAL 129 -1.44622 81 LYS 127 ARG 130 -0.48180 82 MET 128 ARG 130 -0.77077 83 MET 128 ASP 131 -0.44234 84 VAL 129 ASP 131 -1.12922 85 VAL 129 ALA 132 -0.30572 86 ARG 130 ALA 132 -0.59306 87 ASP 131 GLU 133 -1.32657 88 ASP 131 ALA 134 -0.43495 89 ALA 132 ALA 134 -0.88761 90 ALA 132 ASN 135 -0.55411 91 GLU 133 ASN 135 -1.40135 92 ASN 135 GLU 137 -1.34259 93 ASN 135 ALA 138 -0.52738 94 ALA 136 ALA 138 -1.03123 95 ALA 136 ASP 139 -0.49139 96 GLU 137 ASP 139 -1.64420 97 GLU 137 ARG 140 -0.53113 98 ALA 138 ARG 140 -1.11932 99 ALA 138 LYS 141 -0.57518 100 ASP 139 LYS 141 -1.25982 101 ASP 139 PHE 142 -0.44929 102 ARG 140 PHE 142 -0.81390 103 ARG 140 GLU 143 -0.53188 104 LYS 141 GLU 143 -1.53301 105 LYS 141 GLU 144 -0.41820 106 PHE 142 GLU 144 -0.82357 107 PHE 142 LEU 145 -0.36939 108 GLU 143 LEU 145 -1.51149 109 GLU 143 VAL 146 -0.41277 110 GLU 144 VAL 146 -0.75120 111 GLU 144 GLN 147 -0.36154 112 LEU 145 GLN 147 -1.10022 113 LEU 145 THR 148 -0.40610 114 VAL 146 THR 148 -0.75188 115 VAL 146 ARG 149 -0.44857 116 GLN 147 ARG 149 -1.16628 117 GLN 147 ASN 150 -0.40700 118 THR 148 ASN 150 -0.84937 119 THR 148 GLN 151 -0.30957 120 ARG 149 GLN 151 -1.36815 121 ARG 149 GLY 152 -0.45882 122 ASN 150 GLY 152 -1.03294 123 ASN 150 ASP 153 -0.36105 124 GLN 151 ASP 153 -1.08895 125 GLN 151 HIS 154 -0.57138 126 GLY 152 HIS 154 -1.68808 127 GLY 152 LEU 155 -0.82028 128 ASP 153 LEU 155 -1.39434 129 ASP 153 LEU 156 -0.64447 130 HIS 154 LEU 156 -1.15853 131 HIS 154 HIS 157 -0.60347 132 LEU 155 HIS 157 -1.06340 133 LEU 155 SER 158 -0.50297 134 LEU 156 SER 158 -0.91745 135 LEU 156 THR 159 -0.49949 136 HIS 157 THR 159 -0.96278 137 SER 158 ARG 160 -0.55521 138 SER 158 LYS 161 -0.38989 139 THR 159 LYS 161 -1.31373 140 THR 159 GLN 162 -0.35889 141 ARG 160 GLN 162 -0.57900 142 LYS 161 VAL 163 -1.32553 143 LYS 161 GLU 164 -0.47929 144 GLN 162 GLU 164 -0.96457 145 GLN 162 GLU 165 -0.38999 146 VAL 163 GLU 165 -1.24682 147 VAL 163 ALA 166 -0.42452 148 GLU 164 ALA 166 -1.14697 149 ALA 166 ASP 168 -0.90807 150 ALA 166 LYS 169 -0.44104 151 GLY 167 LYS 169 -0.66672 152 PRO 171 ASP 173 -1.32627 153 PRO 171 ASP 174 -0.66442 154 ALA 172 ASP 174 -1.32092 155 ALA 172 LYS 175 -0.47875 156 ASP 173 LYS 175 -0.88700 157 ASP 174 THR 176 -0.84427 158 ASP 174 ALA 177 -0.33663 159 LYS 175 ALA 177 -0.91593 160 LYS 175 ILE 178 -0.41365 161 THR 176 ILE 178 -0.93923 162 THR 176 GLU 179 -0.37412 163 ALA 177 GLU 179 -0.99624 164 ALA 177 SER 180 -0.51605 165 ILE 178 SER 180 -1.38465 166 ILE 178 ALA 181 -0.63312 167 GLU 179 ALA 181 -1.16721 168 GLU 179 LEU 182 -0.45856 169 SER 180 LEU 182 -1.04909 170 SER 180 THR 183 -0.42059 171 ALA 181 THR 183 -1.05840 172 ALA 181 ALA 184 -0.48234 173 LEU 182 ALA 184 -1.17654 174 LEU 182 LEU 185 -0.49280 175 THR 183 LEU 185 -1.13343 176 THR 183 GLU 186 -0.45033 177 ALA 184 GLU 186 -1.16797 178 ALA 184 THR 187 -0.64761 179 LEU 185 THR 187 -1.49988 180 LEU 185 ALA 188 -0.63694 181 GLU 186 ALA 188 -1.17449 182 GLU 186 LEU 189 -0.37239 183 THR 187 LEU 189 -1.00752 184 ALA 188 LYS 190 -0.66285 185 ASP 193 ALA 195 -1.02122 186 ASP 193 ALA 196 -0.39670 187 LYS 194 ALA 196 -1.15711 188 LYS 194 ILE 197 -0.60008 189 ALA 195 ILE 197 -1.33397 190 ALA 195 GLU 198 -0.81720 191 ALA 196 GLU 198 -1.42456 192 ALA 196 ALA 199 -0.55025 193 ILE 197 ALA 199 -1.00522 194 ILE 197 LYS 200 -0.52569 195 GLU 198 LYS 200 -1.21072 196 GLU 198 MET 201 -0.38570 197 ALA 199 MET 201 -0.82615 198 ALA 199 GLN 202 -0.37555 199 LYS 200 GLN 202 -1.43803 200 LYS 200 GLU 203 -0.52226 201 MET 201 GLU 203 -1.22772 202 MET 201 LEU 204 -0.59647 203 GLN 202 LEU 204 -1.67315 204 GLN 202 ALA 205 -0.87367 205 GLU 203 ALA 205 -1.47499 206 GLU 203 GLN 206 -0.39077 207 LEU 204 GLN 206 -0.88096 208 LEU 204 VAL 207 -0.33648 209 ALA 205 VAL 207 -0.63377 210 SER 208 LYS 210 -0.97818 211 SER 208 LEU 211 -0.44417 212 GLN 209 LEU 211 -1.01378 213 GLN 209 MET 212 -0.40999 214 LYS 210 MET 212 -1.22362 215 LYS 210 GLU 213 -0.53534 216 LEU 211 GLU 213 -1.39284 217 LEU 211 ILE 214 -0.79244 218 MET 212 ILE 214 -1.41431 219 MET 212 ALA 215 -0.58759 220 GLU 213 ALA 215 -0.93777 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.41397 2 VAL 7 ASN 28 -0.54759 3 PRO 9 LYS 27 -0.37645 4 LEU 10 ALA 26 -0.39982 5 LEU 10 GLY 56 -0.31100 6 SER 11 ILE 25 -0.70980 7 SER 11 GLN 55 -0.86143 8 LEU 12 THR 23 -0.47637 9 LEU 12 LEU 54 -0.66634 10 GLY 13 THR 22 -0.46705 11 GLY 13 VAL 53 -0.56174 12 ILE 14 MET 21 -0.45295 13 GLU 15 VAL 20 -0.85570 14 THR 16 GLY 18 -1.10454 15 GLY 19 ARG 60 -0.63105 16 VAL 20 LYS 59 -0.42889 17 ALA 26 ASN 28 -0.50153 18 PRO 32 ILE 91 -0.34776 19 THR 33 ASP 90 -0.48148 20 LYS 34 PHE 89 -0.48568 21 HIS 35 THR 88 -0.44937 22 SER 36 VAL 87 -0.37575 23 PHE 39 ARG 219 -0.68878 24 SER 40 LEU 220 -0.36403 25 GLU 43 ASN 45 -0.76972 26 GLU 43 PRO 79 -0.53925 27 SER 47 GLY 74 -0.33635 28 ALA 48 LEU 72 -0.50555 29 VAL 49 THR 223 -0.74373 30 SER 50 PHE 70 -0.84780 31 ILE 51 GLN 69 -1.04461 32 HIS 52 GLY 68 -0.56946 33 VAL 53 SER 66 -0.82612 34 LEU 54 LYS 65 -0.53923 35 GLN 55 ASN 64 -0.30081 36 ARG 60 ALA 62 -0.89300 37 ALA 61 ASP 63 -0.94913 38 ILE 85 ALA 101 -0.37632 39 PHE 89 HIS 98 -0.39638 40 ASP 90 LEU 97 -0.59633 41 ILE 91 ILE 96 -0.45522 42 ASP 92 ASP 94 -0.80468 43 GLY 95 LYS 115 -0.30677 44 ILE 96 ILE 114 -0.35574 45 LEU 97 THR 113 -0.60420 46 HIS 98 ILE 112 -0.61877 47 VAL 99 LYS 111 -0.50653 48 SER 100 GLN 110 -0.56724 49 ALA 101 LYS 108 -0.30874 50 LYS 102 GLY 107 -0.44834 51 ASP 103 ASN 105 -0.77957 52 LYS 115 SER 117 -0.91303 53 LEU 120 GLU 124 -0.45618 54 ASN 121 ASP 123 -1.02772 55 ASN 121 GLU 124 -0.65633 56 GLU 122 GLU 124 -1.65437 57 GLU 122 ILE 125 -0.62721 58 ASP 123 ILE 125 -1.14785 59 ASP 123 GLN 126 -0.56927 60 GLU 124 GLN 126 -1.55617 61 GLU 124 LYS 127 -0.67796 62 ILE 125 LYS 127 -1.41106 63 ILE 125 MET 128 -0.37629 64 GLN 126 MET 128 -1.15885 65 GLN 126 VAL 129 -0.61569 66 LYS 127 VAL 129 -1.44622 67 LYS 127 ARG 130 -0.48180 68 MET 128 ARG 130 -0.77077 69 MET 128 ASP 131 -0.44234 70 VAL 129 ASP 131 -1.12922 71 VAL 129 ALA 132 -0.30572 72 ARG 130 ALA 132 -0.59306 73 ASP 131 GLU 133 -1.32657 74 ASP 131 ALA 134 -0.43495 75 ALA 132 ALA 134 -0.88761 76 ALA 132 ASN 135 -0.55411 77 GLU 133 ASN 135 -1.40135 78 ASN 135 GLU 137 -1.34259 79 ASN 135 ALA 138 -0.52738 80 ALA 136 ALA 138 -1.03123 81 ALA 136 ASP 139 -0.49139 82 GLU 137 ASP 139 -1.64420 83 GLU 137 ARG 140 -0.53113 84 ALA 138 ARG 140 -1.11932 85 ALA 138 LYS 141 -0.57518 86 ASP 139 LYS 141 -1.25982 87 ASP 139 PHE 142 -0.44929 88 ARG 140 PHE 142 -0.81390 89 ARG 140 GLU 143 -0.53188 90 LYS 141 GLU 143 -1.53301 91 LYS 141 GLU 144 -0.41820 92 PHE 142 GLU 144 -0.82357 93 PHE 142 LEU 145 -0.36939 94 GLU 143 LEU 145 -1.51149 95 GLU 143 VAL 146 -0.41277 96 GLU 144 VAL 146 -0.75120 97 GLU 144 GLN 147 -0.36154 98 LEU 145 GLN 147 -1.10022 99 LEU 145 THR 148 -0.40610 100 VAL 146 THR 148 -0.75188 101 VAL 146 ARG 149 -0.44857 102 GLN 147 ARG 149 -1.16628 103 GLN 147 ASN 150 -0.40700 104 THR 148 ASN 150 -0.84937 105 THR 148 GLN 151 -0.30957 106 ARG 149 GLN 151 -1.36815 107 ARG 149 GLY 152 -0.45882 108 ASN 150 GLY 152 -1.03294 109 ASN 150 ASP 153 -0.36105 110 GLN 151 ASP 153 -1.08895 111 GLN 151 HIS 154 -0.57138 112 GLY 152 HIS 154 -1.68808 113 GLY 152 LEU 155 -0.82028 114 ASP 153 LEU 155 -1.39434 115 ASP 153 LEU 156 -0.64447 116 HIS 154 LEU 156 -1.15853 117 HIS 154 HIS 157 -0.60347 118 LEU 155 HIS 157 -1.06340 119 LEU 155 SER 158 -0.50297 120 LEU 156 SER 158 -0.91745 121 LEU 156 THR 159 -0.49949 122 HIS 157 THR 159 -0.96278 123 SER 158 ARG 160 -0.55521 124 SER 158 LYS 161 -0.38989 125 THR 159 LYS 161 -1.31373 126 THR 159 GLN 162 -0.35889 127 ARG 160 GLN 162 -0.57900 128 LYS 161 VAL 163 -1.32553 129 LYS 161 GLU 164 -0.47929 130 GLN 162 GLU 164 -0.96457 131 GLN 162 GLU 165 -0.38999 132 VAL 163 GLU 165 -1.24682 133 VAL 163 ALA 166 -0.42452 134 GLU 164 ALA 166 -1.14697 135 ALA 166 ASP 168 -0.90807 136 ALA 166 LYS 169 -0.44104 137 GLY 167 LYS 169 -0.66672 138 PRO 171 ASP 173 -1.32627 139 PRO 171 ASP 174 -0.66442 140 ALA 172 ASP 174 -1.32092 141 ALA 172 LYS 175 -0.47875 142 ASP 173 LYS 175 -0.88700 143 ASP 174 THR 176 -0.84427 144 ASP 174 ALA 177 -0.33663 145 LYS 175 ALA 177 -0.91593 146 LYS 175 ILE 178 -0.41365 147 THR 176 ILE 178 -0.93923 148 THR 176 GLU 179 -0.37412 149 ALA 177 GLU 179 -0.99624 150 ALA 177 SER 180 -0.51605 151 ILE 178 SER 180 -1.38465 152 ILE 178 ALA 181 -0.63312 153 GLU 179 ALA 181 -1.16721 154 GLU 179 LEU 182 -0.45856 155 SER 180 LEU 182 -1.04909 156 SER 180 THR 183 -0.42059 157 ALA 181 THR 183 -1.05840 158 ALA 181 ALA 184 -0.48234 159 LEU 182 ALA 184 -1.17654 160 LEU 182 LEU 185 -0.49280 161 THR 183 LEU 185 -1.13343 162 THR 183 GLU 186 -0.45033 163 ALA 184 GLU 186 -1.16797 164 ALA 184 THR 187 -0.64761 165 LEU 185 THR 187 -1.49988 166 LEU 185 ALA 188 -0.63694 167 GLU 186 ALA 188 -1.17449 168 GLU 186 LEU 189 -0.37239 169 THR 187 LEU 189 -1.00752 170 ALA 188 LYS 190 -0.66285 171 ASP 193 ALA 195 -1.02122 172 ASP 193 ALA 196 -0.39670 173 LYS 194 ALA 196 -1.15711 174 LYS 194 ILE 197 -0.60008 175 ALA 195 ILE 197 -1.33397 176 ALA 195 GLU 198 -0.81720 177 ALA 196 GLU 198 -1.42456 178 ALA 196 ALA 199 -0.55025 179 ILE 197 ALA 199 -1.00522 180 ILE 197 LYS 200 -0.52569 181 GLU 198 LYS 200 -1.21072 182 GLU 198 MET 201 -0.38570 183 ALA 199 MET 201 -0.82615 184 ALA 199 GLN 202 -0.37555 185 LYS 200 GLN 202 -1.43803 186 LYS 200 GLU 203 -0.52226 187 MET 201 GLU 203 -1.22772 188 MET 201 LEU 204 -0.59647 189 GLN 202 LEU 204 -1.67315 190 GLN 202 ALA 205 -0.87367 191 GLU 203 ALA 205 -1.47499 192 GLU 203 GLN 206 -0.39077 193 LEU 204 GLN 206 -0.88096 194 LEU 204 VAL 207 -0.33648 195 ALA 205 VAL 207 -0.63377 196 SER 208 LYS 210 -0.97818 197 SER 208 LEU 211 -0.44417 198 GLN 209 LEU 211 -1.01378 199 GLN 209 MET 212 -0.40999 200 LYS 210 MET 212 -1.22362 201 LYS 210 GLU 213 -0.53534 202 LEU 211 GLU 213 -1.39284 203 LEU 211 ILE 214 -0.79244 204 MET 212 ILE 214 -1.41431 205 MET 212 ALA 215 -0.58759 206 GLU 213 ALA 215 -0.93777 Helix 1 121 133 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 134 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.377470204047906 1 roznica 0.377723833755997 1 roznica 0.377972624955350 1 roznica 0.378216320704223 1 roznica 0.378454662385438 1 roznica 0.378687390129370 1 roznica 0.378914243314871 1 roznica 0.379134961164935 1 roznica 0.379349283423041 1 roznica 0.379556951074366 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 THR 16 GLY 18 46 THR 16 GLY 19 47 THR 16 LEU 220 48 THR 16 LEU 221 49 MET 17 GLY 19 50 GLY 19 LYS 59 51 GLY 19 ARG 60 52 VAL 20 LYS 59 53 VAL 20 ARG 60 54 THR 23 ILE 25 55 ALA 26 ASN 28 56 LYS 27 THR 29 57 THR 30 PRO 32 58 ILE 31 ILE 91 59 ILE 31 ASP 92 60 PRO 32 ASP 90 61 PRO 32 ILE 91 62 THR 33 PHE 89 63 THR 33 ASP 90 64 LYS 34 THR 88 65 LYS 34 PHE 89 66 HIS 35 VAL 87 67 HIS 35 THR 88 68 SER 36 GLU 86 69 SER 36 VAL 87 70 GLN 37 GLU 86 71 VAL 38 GLN 84 72 VAL 38 ASN 218 73 PHE 39 PRO 83 74 PHE 39 GLN 84 75 PHE 39 ASN 218 76 PHE 39 ARG 219 77 PHE 39 LEU 220 78 SER 40 ARG 80 79 SER 40 GLY 81 80 SER 40 MET 82 81 SER 40 PRO 83 82 SER 40 ARG 219 83 SER 40 LEU 220 84 THR 41 ARG 80 85 THR 41 LEU 220 86 THR 41 LEU 221 87 ALA 42 ARG 80 88 GLU 43 ASN 45 89 GLU 43 PRO 79 90 ASP 44 GLN 46 91 ASP 44 PRO 77 92 ASP 44 ALA 78 93 ASP 44 PRO 79 94 ASN 45 SER 47 95 ASN 45 PRO 77 96 GLN 46 ALA 48 97 SER 47 ASP 73 98 SER 47 GLY 74 99 ALA 48 ASN 71 100 ALA 48 LEU 72 101 ALA 48 ASP 73 102 ALA 48 THR 223 103 VAL 49 PHE 70 104 VAL 49 ASN 71 105 VAL 49 LEU 222 106 VAL 49 THR 223 107 SER 50 GLN 69 108 SER 50 PHE 70 109 SER 50 ASN 71 110 ILE 51 GLY 68 111 ILE 51 GLN 69 112 ILE 51 PHE 70 113 HIS 52 SER 66 114 HIS 52 LEU 67 115 HIS 52 GLY 68 116 HIS 52 GLN 69 117 VAL 53 LYS 65 118 VAL 53 SER 66 119 VAL 53 LEU 67 120 LEU 54 ASN 64 121 LEU 54 LYS 65 122 LEU 54 SER 66 123 GLN 55 ASN 64 124 GLY 56 ARG 58 125 GLU 57 LYS 59 126 ARG 58 ARG 60 127 LYS 59 ALA 61 128 ARG 60 ALA 62 129 ARG 60 ASP 63 130 ALA 61 ASP 63 131 ALA 62 ASN 64 132 LYS 65 LEU 67 133 SER 66 GLY 68 134 ILE 75 PRO 77 135 ALA 78 ARG 80 136 PRO 79 GLY 81 137 ARG 80 MET 82 138 GLY 81 PRO 83 139 ILE 85 ALA 101 140 ILE 85 LYS 102 141 GLU 86 SER 100 142 GLU 86 ALA 101 143 VAL 87 VAL 99 144 VAL 87 SER 100 145 THR 88 HIS 98 146 THR 88 VAL 99 147 PHE 89 LEU 97 148 PHE 89 HIS 98 149 ASP 90 ILE 96 150 ASP 90 LEU 97 151 ILE 91 ALA 93 152 ILE 91 ASP 94 153 ILE 91 GLY 95 154 ILE 91 ILE 96 155 ILE 91 LEU 97 156 ASP 92 ASP 94 157 ASP 92 GLY 95 158 ALA 93 GLY 95 159 GLY 95 LYS 115 160 ILE 96 THR 113 161 ILE 96 ILE 114 162 ILE 96 LYS 115 163 LEU 97 ILE 112 164 LEU 97 THR 113 165 HIS 98 LYS 111 166 HIS 98 ILE 112 167 HIS 98 THR 113 168 VAL 99 GLN 110 169 VAL 99 LYS 111 170 SER 100 GLU 109 171 SER 100 GLN 110 172 ALA 101 LYS 108 173 ALA 101 GLU 109 174 LYS 102 LYS 104 175 LYS 102 SER 106 176 LYS 102 GLY 107 177 LYS 102 LYS 108 178 ASP 103 ASN 105 179 ASP 103 SER 106 180 LYS 104 SER 106 181 ASN 105 GLY 107 182 ILE 114 ALA 116 183 LYS 115 SER 117 184 ALA 116 SER 118 185 LEU 120 GLU 122 186 LEU 120 ASP 123 187 LEU 120 GLU 124 188 ASN 121 ASP 123 189 ASN 121 GLU 124 190 ASN 121 ILE 125 191 GLU 122 GLU 124 192 GLU 122 ILE 125 193 GLU 122 GLN 126 194 ASP 123 ILE 125 195 ASP 123 GLN 126 196 ASP 123 LYS 127 197 GLU 124 GLN 126 198 GLU 124 LYS 127 199 ILE 125 LYS 127 200 ILE 125 MET 128 201 GLN 126 MET 128 202 GLN 126 VAL 129 203 GLN 126 ARG 130 204 LYS 127 VAL 129 205 LYS 127 ARG 130 206 LYS 127 ASP 131 207 MET 128 ARG 130 208 MET 128 ASP 131 209 MET 128 ALA 132 210 VAL 129 ASP 131 211 VAL 129 ALA 132 212 ARG 130 ALA 132 213 ARG 130 GLU 133 214 ASP 131 GLU 133 215 ASP 131 ALA 134 216 ASP 131 ASN 135 217 ALA 132 ALA 134 218 ALA 132 ASN 135 219 GLU 133 ASN 135 220 ALA 134 ALA 136 221 ASN 135 GLU 137 222 ASN 135 ALA 138 223 ALA 136 ALA 138 224 ALA 136 ASP 139 225 GLU 137 ASP 139 226 GLU 137 ARG 140 227 GLU 137 LYS 141 228 ALA 138 ARG 140 229 ALA 138 LYS 141 230 ALA 138 PHE 142 231 ASP 139 LYS 141 232 ASP 139 PHE 142 233 ASP 139 GLU 143 234 ARG 140 PHE 142 235 ARG 140 GLU 143 236 ARG 140 GLU 144 237 LYS 141 GLU 143 238 LYS 141 GLU 144 239 PHE 142 GLU 144 240 PHE 142 LEU 145 241 GLU 143 LEU 145 242 GLU 143 VAL 146 243 GLU 144 VAL 146 244 GLU 144 GLN 147 245 LEU 145 GLN 147 246 LEU 145 THR 148 247 LEU 145 ARG 149 248 VAL 146 THR 148 249 VAL 146 ARG 149 250 VAL 146 ASN 150 251 GLN 147 ARG 149 252 GLN 147 ASN 150 253 THR 148 ASN 150 254 THR 148 GLN 151 255 ARG 149 GLN 151 256 ARG 149 GLY 152 257 ASN 150 GLY 152 258 ASN 150 ASP 153 259 GLN 151 ASP 153 260 GLN 151 HIS 154 261 GLN 151 LEU 155 262 GLY 152 HIS 154 263 GLY 152 LEU 155 264 GLY 152 LEU 156 265 ASP 153 LEU 155 266 ASP 153 LEU 156 267 ASP 153 HIS 157 268 HIS 154 LEU 156 269 HIS 154 HIS 157 270 HIS 154 SER 158 271 LEU 155 HIS 157 272 LEU 155 SER 158 273 LEU 155 THR 159 274 LEU 156 SER 158 275 LEU 156 THR 159 276 HIS 157 THR 159 277 HIS 157 ARG 160 278 SER 158 ARG 160 279 SER 158 LYS 161 280 SER 158 GLN 162 281 THR 159 LYS 161 282 THR 159 GLN 162 283 ARG 160 GLN 162 284 ARG 160 VAL 163 285 LYS 161 VAL 163 286 LYS 161 GLU 164 287 GLN 162 GLU 164 288 GLN 162 GLU 165 289 VAL 163 GLU 165 290 VAL 163 ALA 166 291 GLU 164 ALA 166 292 GLU 165 GLY 167 293 ALA 166 ASP 168 294 ALA 166 LYS 169 295 GLY 167 LYS 169 296 ASP 168 LEU 170 297 LEU 170 ALA 172 298 LEU 170 ASP 173 299 LEU 170 ASP 174 300 PRO 171 ASP 173 301 PRO 171 ASP 174 302 PRO 171 LYS 175 303 ALA 172 ASP 174 304 ALA 172 LYS 175 305 ASP 173 LYS 175 306 ASP 173 THR 176 307 ASP 174 THR 176 308 ASP 174 ALA 177 309 LYS 175 ALA 177 310 LYS 175 ILE 178 311 THR 176 ILE 178 312 THR 176 GLU 179 313 ALA 177 GLU 179 314 ALA 177 SER 180 315 ALA 177 ALA 181 316 ILE 178 SER 180 317 ILE 178 ALA 181 318 ILE 178 LEU 182 319 GLU 179 ALA 181 320 GLU 179 LEU 182 321 SER 180 LEU 182 322 SER 180 THR 183 323 ALA 181 THR 183 324 ALA 181 ALA 184 325 LEU 182 ALA 184 326 LEU 182 LEU 185 327 THR 183 LEU 185 328 THR 183 GLU 186 329 THR 183 THR 187 330 ALA 184 GLU 186 331 ALA 184 THR 187 332 ALA 184 ALA 188 333 LEU 185 THR 187 334 LEU 185 ALA 188 335 GLU 186 ALA 188 336 GLU 186 LEU 189 337 THR 187 LEU 189 338 THR 187 LYS 190 339 ALA 188 LYS 190 340 LEU 189 GLY 191 341 GLY 191 ASP 193 342 GLU 192 LYS 194 343 ASP 193 ALA 195 344 ASP 193 ALA 196 345 LYS 194 ALA 196 346 LYS 194 ILE 197 347 LYS 194 GLU 198 348 ALA 195 ILE 197 349 ALA 195 GLU 198 350 ALA 195 ALA 199 351 ALA 196 GLU 198 352 ALA 196 ALA 199 353 ALA 196 LYS 200 354 ILE 197 ALA 199 355 ILE 197 LYS 200 356 ILE 197 MET 201 357 GLU 198 LYS 200 358 GLU 198 MET 201 359 ALA 199 MET 201 360 ALA 199 GLN 202 361 LYS 200 GLN 202 362 LYS 200 GLU 203 363 MET 201 GLU 203 364 MET 201 LEU 204 365 MET 201 ALA 205 366 GLN 202 LEU 204 367 GLN 202 ALA 205 368 GLN 202 GLN 206 369 GLU 203 ALA 205 370 GLU 203 GLN 206 371 LEU 204 GLN 206 372 LEU 204 VAL 207 373 ALA 205 VAL 207 374 GLN 206 SER 208 375 VAL 207 GLN 209 376 SER 208 LYS 210 377 SER 208 LEU 211 378 GLN 209 LEU 211 379 GLN 209 MET 212 380 LYS 210 MET 212 381 LYS 210 GLU 213 382 LYS 210 ILE 214 383 LEU 211 GLU 213 384 LEU 211 ILE 214 385 LEU 211 ALA 215 386 MET 212 ILE 214 387 MET 212 ALA 215 388 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.603085295185 VDW energy between peptide-group centers: -390.263213426661 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.40983 2 VAL 7 ASN 28 -0.54632 3 VAL 7 THR 29 -0.53718 4 PRO 9 LYS 27 -0.37724 5 LEU 10 ALA 26 -0.40011 6 LEU 10 GLN 55 -0.49697 7 LEU 10 GLY 56 -0.31181 8 SER 11 ILE 25 -0.70192 9 SER 11 GLN 55 -0.86787 10 LEU 12 THR 23 -0.47443 11 LEU 12 LEU 24 -0.37980 12 LEU 12 LEU 54 -0.67002 13 GLY 13 MET 21 -0.37879 14 GLY 13 THR 22 -0.47637 15 GLY 13 VAL 53 -0.56098 16 ILE 14 MET 21 -0.45472 17 GLU 15 GLY 19 -0.42014 18 GLU 15 VAL 20 -0.84785 19 THR 16 GLY 18 -1.08355 20 GLY 19 ARG 60 -0.62366 21 VAL 20 LYS 59 -0.42846 22 VAL 20 ARG 60 -0.55322 23 PRO 32 ILE 91 -0.34642 24 THR 33 ASP 90 -0.48274 25 LYS 34 THR 88 -0.30489 26 LYS 34 PHE 89 -0.48485 27 HIS 35 THR 88 -0.44954 28 SER 36 VAL 87 -0.37508 29 PHE 39 ARG 219 -0.68767 30 SER 40 LEU 220 -0.37028 31 THR 41 LEU 220 -0.34296 32 GLU 43 ASN 45 -0.77328 33 GLU 43 PRO 79 -0.55390 34 SER 47 ASP 73 -0.33162 35 SER 47 GLY 74 -0.33595 36 ALA 48 LEU 72 -0.50904 37 VAL 49 THR 223 -0.74347 38 SER 50 PHE 70 -0.84849 39 ILE 51 GLN 69 -1.03760 40 HIS 52 GLY 68 -0.56652 41 VAL 53 SER 66 -0.82162 42 LEU 54 ASN 64 -0.32327 43 LEU 54 LYS 65 -0.53509 44 GLN 55 ASN 64 -0.30117 45 ARG 60 ALA 62 -0.89689 46 ALA 61 ASP 63 -0.94968 47 ILE 85 ALA 101 -0.36885 48 GLU 86 ALA 101 -0.31407 49 PHE 89 HIS 98 -0.39588 50 ASP 90 LEU 97 -0.59635 51 ILE 91 GLY 95 -0.44501 52 ILE 91 ILE 96 -0.45709 53 ASP 92 ASP 94 -0.81399 54 GLY 95 LYS 115 -0.30451 55 ILE 96 ILE 114 -0.35674 56 LEU 97 THR 113 -0.60505 57 HIS 98 ILE 112 -0.61726 58 VAL 99 LYS 111 -0.50953 59 SER 100 GLU 109 -0.34254 60 SER 100 GLN 110 -0.57202 61 ALA 101 LYS 108 -0.30958 62 ALA 101 GLU 109 -0.30228 63 LYS 102 GLY 107 -0.44726 64 ASP 103 ASN 105 -0.79400 65 LYS 115 SER 117 -0.91392 66 LEU 120 GLU 124 -0.45933 67 ASN 121 ASP 123 -1.02427 68 ASN 121 GLU 124 -0.67497 69 GLU 122 GLU 124 -1.71605 70 GLU 122 ILE 125 -0.63430 71 ASP 123 ILE 125 -1.13410 72 ASP 123 GLN 126 -0.56580 73 GLU 124 GLN 126 -1.53550 74 GLU 124 LYS 127 -0.67790 75 ILE 125 LYS 127 -1.44165 76 ILE 125 MET 128 -0.37496 77 GLN 126 MET 128 -1.16536 78 GLN 126 VAL 129 -0.61662 79 LYS 127 VAL 129 -1.42134 80 LYS 127 ARG 130 -0.47842 81 MET 128 ARG 130 -0.77006 82 MET 128 ASP 131 -0.44788 83 VAL 129 ASP 131 -1.14104 84 VAL 129 ALA 132 -0.30644 85 ARG 130 ALA 132 -0.58713 86 ASP 131 GLU 133 -1.27869 87 ASP 131 ALA 134 -0.42626 88 ALA 132 ALA 134 -0.87469 89 ALA 132 ASN 135 -0.56300 90 GLU 133 ASN 135 -1.46129 91 ASN 135 GLU 137 -1.30591 92 ASN 135 ALA 138 -0.51703 93 ALA 136 ALA 138 -1.02100 94 ALA 136 ASP 139 -0.49098 95 GLU 137 ASP 139 -1.68852 96 GLU 137 ARG 140 -0.53951 97 ALA 138 ARG 140 -1.11018 98 ALA 138 LYS 141 -0.58046 99 ASP 139 LYS 141 -1.26798 100 ASP 139 PHE 142 -0.44207 101 ARG 140 PHE 142 -0.79931 102 ARG 140 GLU 143 -0.52593 103 LYS 141 GLU 143 -1.51264 104 LYS 141 GLU 144 -0.41774 105 PHE 142 GLU 144 -0.83001 106 PHE 142 LEU 145 -0.37098 107 GLU 143 LEU 145 -1.54246 108 GLU 143 VAL 146 -0.41832 109 GLU 144 VAL 146 -0.75259 110 GLU 144 GLN 147 -0.36418 111 LEU 145 GLN 147 -1.11184 112 LEU 145 THR 148 -0.40698 113 VAL 146 THR 148 -0.75954 114 VAL 146 ARG 149 -0.44979 115 GLN 147 ARG 149 -1.16202 116 GLN 147 ASN 150 -0.40299 117 THR 148 ASN 150 -0.84641 118 THR 148 GLN 151 -0.30702 119 ARG 149 GLN 151 -1.37820 120 ARG 149 GLY 152 -0.46291 121 ASN 150 GLY 152 -1.04117 122 ASN 150 ASP 153 -0.35829 123 GLN 151 ASP 153 -1.08271 124 GLN 151 HIS 154 -0.56621 125 GLY 152 HIS 154 -1.67467 126 GLY 152 LEU 155 -0.81462 127 ASP 153 LEU 155 -1.40340 128 ASP 153 LEU 156 -0.64842 129 HIS 154 LEU 156 -1.16879 130 HIS 154 HIS 157 -0.60877 131 LEU 155 HIS 157 -1.06785 132 LEU 155 SER 158 -0.50707 133 LEU 156 SER 158 -0.92706 134 LEU 156 THR 159 -0.50501 135 HIS 157 THR 159 -0.96324 136 SER 158 ARG 160 -0.54790 137 SER 158 LYS 161 -0.38233 138 THR 159 LYS 161 -1.29439 139 THR 159 GLN 162 -0.35680 140 ARG 160 GLN 162 -0.57802 141 LYS 161 VAL 163 -1.35826 142 LYS 161 GLU 164 -0.48602 143 GLN 162 GLU 164 -0.95236 144 GLN 162 GLU 165 -0.38718 145 VAL 163 GLU 165 -1.23414 146 VAL 163 ALA 166 -0.42392 147 GLU 164 ALA 166 -1.15586 148 ALA 166 ASP 168 -0.90736 149 ALA 166 LYS 169 -0.44045 150 GLY 167 LYS 169 -0.66585 151 PRO 171 ASP 173 -1.32922 152 PRO 171 ASP 174 -0.66755 153 ALA 172 ASP 174 -1.33676 154 ALA 172 LYS 175 -0.48263 155 ASP 173 LYS 175 -0.88536 156 ASP 174 THR 176 -0.84268 157 ASP 174 ALA 177 -0.33457 158 LYS 175 ALA 177 -0.91212 159 LYS 175 ILE 178 -0.41207 160 THR 176 ILE 178 -0.93842 161 THR 176 GLU 179 -0.37615 162 ALA 177 GLU 179 -1.00607 163 ALA 177 SER 180 -0.52348 164 ILE 178 SER 180 -1.39367 165 ILE 178 ALA 181 -0.63324 166 GLU 179 ALA 181 -1.15964 167 GLU 179 LEU 182 -0.45670 168 SER 180 LEU 182 -1.03885 169 SER 180 THR 183 -0.42030 170 ALA 181 THR 183 -1.06346 171 ALA 181 ALA 184 -0.48584 172 LEU 182 ALA 184 -1.18845 173 LEU 182 LEU 185 -0.49651 174 THR 183 LEU 185 -1.13267 175 THR 183 GLU 186 -0.45163 176 ALA 184 GLU 186 -1.18133 177 ALA 184 THR 187 -0.64572 178 LEU 185 THR 187 -1.49410 179 LEU 185 ALA 188 -0.63461 180 GLU 186 ALA 188 -1.16879 181 GLU 186 LEU 189 -0.36936 182 THR 187 LEU 189 -1.01066 183 ALA 188 LYS 190 -0.66128 184 ASP 193 ALA 195 -1.02654 185 ASP 193 ALA 196 -0.39639 186 LYS 194 ALA 196 -1.14465 187 LYS 194 ILE 197 -0.59772 188 ALA 195 ILE 197 -1.33699 189 ALA 195 GLU 198 -0.82300 190 ALA 196 GLU 198 -1.42726 191 ALA 196 ALA 199 -0.55300 192 ILE 197 ALA 199 -1.00745 193 ILE 197 LYS 200 -0.52117 194 GLU 198 LYS 200 -1.18822 195 GLU 198 MET 201 -0.38341 196 ALA 199 MET 201 -0.82944 197 ALA 199 GLN 202 -0.37657 198 LYS 200 GLN 202 -1.45918 199 LYS 200 GLU 203 -0.52915 200 MET 201 GLU 203 -1.22974 201 MET 201 LEU 204 -0.59976 202 GLN 202 LEU 204 -1.67573 203 GLN 202 ALA 205 -0.87356 204 GLU 203 ALA 205 -1.46325 205 GLU 203 GLN 206 -0.39056 206 LEU 204 GLN 206 -0.88083 207 LEU 204 VAL 207 -0.33306 208 ALA 205 VAL 207 -0.62565 209 SER 208 LYS 210 -0.98891 210 SER 208 LEU 211 -0.44736 211 GLN 209 LEU 211 -1.01276 212 GLN 209 MET 212 -0.40970 213 LYS 210 MET 212 -1.22576 214 LYS 210 GLU 213 -0.53476 215 LEU 211 GLU 213 -1.39755 216 LEU 211 ILE 214 -0.80114 217 MET 212 ILE 214 -1.43668 218 MET 212 ALA 215 -0.58950 219 GLU 213 ALA 215 -0.93263 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.40983 2 VAL 7 ASN 28 -0.54632 3 PRO 9 LYS 27 -0.37724 4 LEU 10 ALA 26 -0.40011 5 LEU 10 GLY 56 -0.31181 6 SER 11 ILE 25 -0.70192 7 SER 11 GLN 55 -0.86787 8 LEU 12 THR 23 -0.47443 9 LEU 12 LEU 54 -0.67002 10 GLY 13 THR 22 -0.47637 11 GLY 13 VAL 53 -0.56098 12 ILE 14 MET 21 -0.45472 13 GLU 15 VAL 20 -0.84785 14 THR 16 GLY 18 -1.08355 15 GLY 19 ARG 60 -0.62366 16 VAL 20 LYS 59 -0.42846 17 PRO 32 ILE 91 -0.34642 18 THR 33 ASP 90 -0.48274 19 LYS 34 PHE 89 -0.48485 20 HIS 35 THR 88 -0.44954 21 SER 36 VAL 87 -0.37508 22 PHE 39 ARG 219 -0.68767 23 SER 40 LEU 220 -0.37028 24 GLU 43 ASN 45 -0.77328 25 GLU 43 PRO 79 -0.55390 26 SER 47 GLY 74 -0.33595 27 ALA 48 LEU 72 -0.50904 28 VAL 49 THR 223 -0.74347 29 SER 50 PHE 70 -0.84849 30 ILE 51 GLN 69 -1.03760 31 HIS 52 GLY 68 -0.56652 32 VAL 53 SER 66 -0.82162 33 LEU 54 LYS 65 -0.53509 34 GLN 55 ASN 64 -0.30117 35 ARG 60 ALA 62 -0.89689 36 ALA 61 ASP 63 -0.94968 37 ILE 85 ALA 101 -0.36885 38 PHE 89 HIS 98 -0.39588 39 ASP 90 LEU 97 -0.59635 40 ILE 91 ILE 96 -0.45709 41 ASP 92 ASP 94 -0.81399 42 GLY 95 LYS 115 -0.30451 43 ILE 96 ILE 114 -0.35674 44 LEU 97 THR 113 -0.60505 45 HIS 98 ILE 112 -0.61726 46 VAL 99 LYS 111 -0.50953 47 SER 100 GLN 110 -0.57202 48 ALA 101 LYS 108 -0.30958 49 LYS 102 GLY 107 -0.44726 50 ASP 103 ASN 105 -0.79400 51 LYS 115 SER 117 -0.91392 52 LEU 120 GLU 124 -0.45933 53 ASN 121 ASP 123 -1.02427 54 ASN 121 GLU 124 -0.67497 55 GLU 122 GLU 124 -1.71605 56 GLU 122 ILE 125 -0.63430 57 ASP 123 ILE 125 -1.13410 58 ASP 123 GLN 126 -0.56580 59 GLU 124 GLN 126 -1.53550 60 GLU 124 LYS 127 -0.67790 61 ILE 125 LYS 127 -1.44165 62 ILE 125 MET 128 -0.37496 63 GLN 126 MET 128 -1.16536 64 GLN 126 VAL 129 -0.61662 65 LYS 127 VAL 129 -1.42134 66 LYS 127 ARG 130 -0.47842 67 MET 128 ARG 130 -0.77006 68 MET 128 ASP 131 -0.44788 69 VAL 129 ASP 131 -1.14104 70 VAL 129 ALA 132 -0.30644 71 ARG 130 ALA 132 -0.58713 72 ASP 131 GLU 133 -1.27869 73 ASP 131 ALA 134 -0.42626 74 ALA 132 ALA 134 -0.87469 75 ALA 132 ASN 135 -0.56300 76 GLU 133 ASN 135 -1.46129 77 ASN 135 GLU 137 -1.30591 78 ASN 135 ALA 138 -0.51703 79 ALA 136 ALA 138 -1.02100 80 ALA 136 ASP 139 -0.49098 81 GLU 137 ASP 139 -1.68852 82 GLU 137 ARG 140 -0.53951 83 ALA 138 ARG 140 -1.11018 84 ALA 138 LYS 141 -0.58046 85 ASP 139 LYS 141 -1.26798 86 ASP 139 PHE 142 -0.44207 87 ARG 140 PHE 142 -0.79931 88 ARG 140 GLU 143 -0.52593 89 LYS 141 GLU 143 -1.51264 90 LYS 141 GLU 144 -0.41774 91 PHE 142 GLU 144 -0.83001 92 PHE 142 LEU 145 -0.37098 93 GLU 143 LEU 145 -1.54246 94 GLU 143 VAL 146 -0.41832 95 GLU 144 VAL 146 -0.75259 96 GLU 144 GLN 147 -0.36418 97 LEU 145 GLN 147 -1.11184 98 LEU 145 THR 148 -0.40698 99 VAL 146 THR 148 -0.75954 100 VAL 146 ARG 149 -0.44979 101 GLN 147 ARG 149 -1.16202 102 GLN 147 ASN 150 -0.40299 103 THR 148 ASN 150 -0.84641 104 THR 148 GLN 151 -0.30702 105 ARG 149 GLN 151 -1.37820 106 ARG 149 GLY 152 -0.46291 107 ASN 150 GLY 152 -1.04117 108 ASN 150 ASP 153 -0.35829 109 GLN 151 ASP 153 -1.08271 110 GLN 151 HIS 154 -0.56621 111 GLY 152 HIS 154 -1.67467 112 GLY 152 LEU 155 -0.81462 113 ASP 153 LEU 155 -1.40340 114 ASP 153 LEU 156 -0.64842 115 HIS 154 LEU 156 -1.16879 116 HIS 154 HIS 157 -0.60877 117 LEU 155 HIS 157 -1.06785 118 LEU 155 SER 158 -0.50707 119 LEU 156 SER 158 -0.92706 120 LEU 156 THR 159 -0.50501 121 HIS 157 THR 159 -0.96324 122 SER 158 ARG 160 -0.54790 123 SER 158 LYS 161 -0.38233 124 THR 159 LYS 161 -1.29439 125 THR 159 GLN 162 -0.35680 126 ARG 160 GLN 162 -0.57802 127 LYS 161 VAL 163 -1.35826 128 LYS 161 GLU 164 -0.48602 129 GLN 162 GLU 164 -0.95236 130 GLN 162 GLU 165 -0.38718 131 VAL 163 GLU 165 -1.23414 132 VAL 163 ALA 166 -0.42392 133 GLU 164 ALA 166 -1.15586 134 ALA 166 ASP 168 -0.90736 135 ALA 166 LYS 169 -0.44045 136 GLY 167 LYS 169 -0.66585 137 PRO 171 ASP 173 -1.32922 138 PRO 171 ASP 174 -0.66755 139 ALA 172 ASP 174 -1.33676 140 ALA 172 LYS 175 -0.48263 141 ASP 173 LYS 175 -0.88536 142 ASP 174 THR 176 -0.84268 143 ASP 174 ALA 177 -0.33457 144 LYS 175 ALA 177 -0.91212 145 LYS 175 ILE 178 -0.41207 146 THR 176 ILE 178 -0.93842 147 THR 176 GLU 179 -0.37615 148 ALA 177 GLU 179 -1.00607 149 ALA 177 SER 180 -0.52348 150 ILE 178 SER 180 -1.39367 151 ILE 178 ALA 181 -0.63324 152 GLU 179 ALA 181 -1.15964 153 GLU 179 LEU 182 -0.45670 154 SER 180 LEU 182 -1.03885 155 SER 180 THR 183 -0.42030 156 ALA 181 THR 183 -1.06346 157 ALA 181 ALA 184 -0.48584 158 LEU 182 ALA 184 -1.18845 159 LEU 182 LEU 185 -0.49651 160 THR 183 LEU 185 -1.13267 161 THR 183 GLU 186 -0.45163 162 ALA 184 GLU 186 -1.18133 163 ALA 184 THR 187 -0.64572 164 LEU 185 THR 187 -1.49410 165 LEU 185 ALA 188 -0.63461 166 GLU 186 ALA 188 -1.16879 167 GLU 186 LEU 189 -0.36936 168 THR 187 LEU 189 -1.01066 169 ALA 188 LYS 190 -0.66128 170 ASP 193 ALA 195 -1.02654 171 ASP 193 ALA 196 -0.39639 172 LYS 194 ALA 196 -1.14465 173 LYS 194 ILE 197 -0.59772 174 ALA 195 ILE 197 -1.33699 175 ALA 195 GLU 198 -0.82300 176 ALA 196 GLU 198 -1.42726 177 ALA 196 ALA 199 -0.55300 178 ILE 197 ALA 199 -1.00745 179 ILE 197 LYS 200 -0.52117 180 GLU 198 LYS 200 -1.18822 181 GLU 198 MET 201 -0.38341 182 ALA 199 MET 201 -0.82944 183 ALA 199 GLN 202 -0.37657 184 LYS 200 GLN 202 -1.45918 185 LYS 200 GLU 203 -0.52915 186 MET 201 GLU 203 -1.22974 187 MET 201 LEU 204 -0.59976 188 GLN 202 LEU 204 -1.67573 189 GLN 202 ALA 205 -0.87356 190 GLU 203 ALA 205 -1.46325 191 GLU 203 GLN 206 -0.39056 192 LEU 204 GLN 206 -0.88083 193 LEU 204 VAL 207 -0.33306 194 ALA 205 VAL 207 -0.62565 195 SER 208 LYS 210 -0.98891 196 SER 208 LEU 211 -0.44736 197 GLN 209 LEU 211 -1.01276 198 GLN 209 MET 212 -0.40970 199 LYS 210 MET 212 -1.22576 200 LYS 210 GLU 213 -0.53476 201 LEU 211 GLU 213 -1.39755 202 LEU 211 ILE 214 -0.80114 203 MET 212 ILE 214 -1.43668 204 MET 212 ALA 215 -0.58950 205 GLU 213 ALA 215 -0.93263 Helix 1 121 133 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 134 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.379757736293748 1 roznica 0.379951355831970 1 roznica 0.380137559453873 1 roznica 0.380316101697691 1 roznica 0.380486742836278 1 roznica 0.380649249862365 1 roznica 0.380803397471433 1 roznica 0.380948969043257 1 roznica 0.381085757617250 1 roznica 0.381213566839277 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 THR 16 GLY 18 46 THR 16 GLY 19 47 THR 16 LEU 220 48 THR 16 LEU 221 49 MET 17 GLY 19 50 GLY 19 LYS 59 51 GLY 19 ARG 60 52 VAL 20 LYS 59 53 VAL 20 ARG 60 54 THR 23 ILE 25 55 ALA 26 ASN 28 56 LYS 27 THR 29 57 THR 30 PRO 32 58 ILE 31 ILE 91 59 ILE 31 ASP 92 60 PRO 32 ASP 90 61 PRO 32 ILE 91 62 THR 33 PHE 89 63 THR 33 ASP 90 64 LYS 34 THR 88 65 LYS 34 PHE 89 66 HIS 35 VAL 87 67 HIS 35 THR 88 68 SER 36 GLU 86 69 SER 36 VAL 87 70 GLN 37 GLU 86 71 VAL 38 GLN 84 72 VAL 38 ASN 218 73 PHE 39 PRO 83 74 PHE 39 GLN 84 75 PHE 39 ASN 218 76 PHE 39 ARG 219 77 PHE 39 LEU 220 78 SER 40 ALA 42 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 ARG 80 86 THR 41 LEU 220 87 THR 41 LEU 221 88 ALA 42 PRO 79 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 GLY 95 LYS 115 162 ILE 96 THR 113 163 ILE 96 ILE 114 164 ILE 96 LYS 115 165 LEU 97 ILE 112 166 LEU 97 THR 113 167 HIS 98 LYS 111 168 HIS 98 ILE 112 169 HIS 98 THR 113 170 VAL 99 GLN 110 171 VAL 99 LYS 111 172 SER 100 GLU 109 173 SER 100 GLN 110 174 ALA 101 LYS 108 175 ALA 101 GLU 109 176 LYS 102 LYS 104 177 LYS 102 SER 106 178 LYS 102 GLY 107 179 LYS 102 LYS 108 180 ASP 103 ASN 105 181 ASP 103 SER 106 182 LYS 104 SER 106 183 ASN 105 GLY 107 184 ILE 114 ALA 116 185 LYS 115 SER 117 186 ALA 116 SER 118 187 LEU 120 GLU 122 188 LEU 120 ASP 123 189 LEU 120 GLU 124 190 ASN 121 ASP 123 191 ASN 121 GLU 124 192 ASN 121 ILE 125 193 GLU 122 GLU 124 194 GLU 122 ILE 125 195 GLU 122 GLN 126 196 ASP 123 ILE 125 197 ASP 123 GLN 126 198 ASP 123 LYS 127 199 GLU 124 GLN 126 200 GLU 124 LYS 127 201 ILE 125 LYS 127 202 ILE 125 MET 128 203 GLN 126 MET 128 204 GLN 126 VAL 129 205 GLN 126 ARG 130 206 LYS 127 VAL 129 207 LYS 127 ARG 130 208 LYS 127 ASP 131 209 MET 128 ARG 130 210 MET 128 ASP 131 211 MET 128 ALA 132 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 GLU 137 LYS 141 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 ARG 140 GLU 144 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 THR 183 THR 187 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 ILE 197 MET 201 360 GLU 198 LYS 200 361 GLU 198 MET 201 362 ALA 199 MET 201 363 ALA 199 GLN 202 364 LYS 200 GLN 202 365 LYS 200 GLU 203 366 MET 201 GLU 203 367 MET 201 LEU 204 368 MET 201 ALA 205 369 GLN 202 LEU 204 370 GLN 202 ALA 205 371 GLN 202 GLN 206 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.702844056100 VDW energy between peptide-group centers: -389.821976999972 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.40600 2 VAL 7 ASN 28 -0.54480 3 VAL 7 THR 29 -0.53295 4 PRO 9 LYS 27 -0.37789 5 LEU 10 ALA 26 -0.40086 6 LEU 10 GLN 55 -0.49738 7 LEU 10 GLY 56 -0.31241 8 SER 11 ILE 25 -0.69372 9 SER 11 GLN 55 -0.87327 10 LEU 12 THR 23 -0.47249 11 LEU 12 LEU 24 -0.37531 12 LEU 12 LEU 54 -0.67544 13 GLY 13 MET 21 -0.38417 14 GLY 13 THR 22 -0.48551 15 GLY 13 VAL 53 -0.56011 16 ILE 14 MET 21 -0.45598 17 GLU 15 GLY 19 -0.41351 18 GLU 15 VAL 20 -0.84317 19 THR 16 GLY 18 -1.06191 20 GLY 19 ARG 60 -0.61678 21 VAL 20 LYS 59 -0.42635 22 VAL 20 ARG 60 -0.54914 23 PRO 32 ILE 91 -0.34577 24 THR 33 ASP 90 -0.48420 25 LYS 34 THR 88 -0.30219 26 LYS 34 PHE 89 -0.48452 27 HIS 35 THR 88 -0.45083 28 SER 36 VAL 87 -0.37417 29 PHE 39 ARG 219 -0.68563 30 SER 40 LEU 220 -0.37691 31 THR 41 LEU 220 -0.34973 32 GLU 43 ASN 45 -0.77884 33 GLU 43 PRO 79 -0.56346 34 SER 47 ASP 73 -0.33239 35 SER 47 GLY 74 -0.33514 36 ALA 48 LEU 72 -0.51133 37 VAL 49 THR 223 -0.74226 38 SER 50 PHE 70 -0.84996 39 ILE 51 GLN 69 -1.03032 40 HIS 52 GLY 68 -0.56332 41 VAL 53 SER 66 -0.81645 42 LEU 54 ASN 64 -0.32301 43 LEU 54 LYS 65 -0.53060 44 GLN 55 ASN 64 -0.30185 45 ARG 60 ALA 62 -0.90017 46 ALA 61 ASP 63 -0.94892 47 ILE 85 ALA 101 -0.36223 48 GLU 86 ALA 101 -0.31319 49 PHE 89 HIS 98 -0.39560 50 ASP 90 LEU 97 -0.59638 51 ILE 91 GLY 95 -0.44618 52 ILE 91 ILE 96 -0.45896 53 ASP 92 ASP 94 -0.82415 54 ASP 92 GLY 95 -0.30059 55 GLY 95 LYS 115 -0.30256 56 ILE 96 ILE 114 -0.35839 57 LEU 97 THR 113 -0.60571 58 HIS 98 ILE 112 -0.61664 59 VAL 99 LYS 111 -0.51309 60 SER 100 GLU 109 -0.34194 61 SER 100 GLN 110 -0.57559 62 ALA 101 LYS 108 -0.30990 63 ALA 101 GLU 109 -0.30184 64 LYS 102 GLY 107 -0.44545 65 ASP 103 ASN 105 -0.80743 66 LYS 115 SER 117 -0.91449 67 LEU 120 GLU 124 -0.46165 68 ASN 121 ASP 123 -1.02263 69 ASN 121 GLU 124 -0.68796 70 GLU 122 GLU 124 -1.75905 71 GLU 122 ILE 125 -0.64075 72 ASP 123 ILE 125 -1.13045 73 ASP 123 GLN 126 -0.56487 74 GLU 124 GLN 126 -1.51892 75 GLU 124 LYS 127 -0.67803 76 ILE 125 LYS 127 -1.46523 77 ILE 125 MET 128 -0.37314 78 GLN 126 MET 128 -1.17009 79 GLN 126 VAL 129 -0.61613 80 LYS 127 VAL 129 -1.39868 81 LYS 127 ARG 130 -0.47597 82 MET 128 ARG 130 -0.77198 83 MET 128 ASP 131 -0.45336 84 VAL 129 ASP 131 -1.15013 85 VAL 129 ALA 132 -0.30801 86 ARG 130 ALA 132 -0.58363 87 ASP 131 GLU 133 -1.23809 88 ASP 131 ALA 134 -0.41797 89 ALA 132 ALA 134 -0.86138 90 ALA 132 ASN 135 -0.56880 91 GLU 133 ASN 135 -1.50583 92 ASN 135 GLU 137 -1.27413 93 ASN 135 ALA 138 -0.50947 94 ALA 136 ALA 138 -1.01288 95 ALA 136 ASP 139 -0.48858 96 GLU 137 ASP 139 -1.70891 97 GLU 137 ARG 140 -0.54466 98 ALA 138 ARG 140 -1.10015 99 ALA 138 LYS 141 -0.58427 100 ASP 139 LYS 141 -1.27746 101 ASP 139 PHE 142 -0.43813 102 ARG 140 PHE 142 -0.78918 103 ARG 140 GLU 143 -0.52223 104 LYS 141 GLU 143 -1.49971 105 LYS 141 GLU 144 -0.41748 106 PHE 142 GLU 144 -0.83562 107 PHE 142 LEU 145 -0.37143 108 GLU 143 LEU 145 -1.56309 109 GLU 143 VAL 146 -0.42208 110 GLU 144 VAL 146 -0.75474 111 GLU 144 GLN 147 -0.36763 112 LEU 145 GLN 147 -1.12793 113 LEU 145 THR 148 -0.40880 114 VAL 146 THR 148 -0.76544 115 VAL 146 ARG 149 -0.45119 116 GLN 147 ARG 149 -1.15998 117 GLN 147 ASN 150 -0.39899 118 THR 148 ASN 150 -0.84139 119 THR 148 GLN 151 -0.30422 120 ARG 149 GLN 151 -1.38585 121 ARG 149 GLY 152 -0.46570 122 ASN 150 GLY 152 -1.04687 123 ASN 150 ASP 153 -0.35566 124 GLN 151 ASP 153 -1.07895 125 GLN 151 HIS 154 -0.56197 126 GLY 152 HIS 154 -1.66664 127 GLY 152 LEU 155 -0.81047 128 ASP 153 LEU 155 -1.41405 129 ASP 153 LEU 156 -0.65223 130 HIS 154 LEU 156 -1.17851 131 HIS 154 HIS 157 -0.61457 132 LEU 155 HIS 157 -1.07508 133 LEU 155 SER 158 -0.51144 134 LEU 156 SER 158 -0.93486 135 LEU 156 THR 159 -0.50904 136 HIS 157 THR 159 -0.96179 137 SER 158 ARG 160 -0.54453 138 SER 158 LYS 161 -0.37692 139 THR 159 LYS 161 -1.27456 140 THR 159 GLN 162 -0.35528 141 ARG 160 GLN 162 -0.57861 142 LYS 161 VAL 163 -1.37949 143 LYS 161 GLU 164 -0.49120 144 GLN 162 GLU 164 -0.94246 145 GLN 162 GLU 165 -0.38518 146 VAL 163 GLU 165 -1.22219 147 VAL 163 ALA 166 -0.42388 148 GLU 164 ALA 166 -1.16427 149 ALA 166 ASP 168 -0.90302 150 ALA 166 LYS 169 -0.43869 151 GLY 167 LYS 169 -0.66496 152 PRO 171 ASP 173 -1.32687 153 PRO 171 ASP 174 -0.67037 154 ALA 172 ASP 174 -1.35197 155 ALA 172 LYS 175 -0.48679 156 ASP 173 LYS 175 -0.88349 157 ASP 174 THR 176 -0.84062 158 ASP 174 ALA 177 -0.33321 159 LYS 175 ALA 177 -0.91010 160 LYS 175 ILE 178 -0.41146 161 THR 176 ILE 178 -0.94018 162 THR 176 GLU 179 -0.37837 163 ALA 177 GLU 179 -1.01428 164 ALA 177 SER 180 -0.52878 165 ILE 178 SER 180 -1.39753 166 ILE 178 ALA 181 -0.63187 167 GLU 179 ALA 181 -1.15275 168 GLU 179 LEU 182 -0.45567 169 SER 180 LEU 182 -1.03030 170 SER 180 THR 183 -0.42068 171 ALA 181 THR 183 -1.06923 172 ALA 181 ALA 184 -0.48946 173 LEU 182 ALA 184 -1.19635 174 LEU 182 LEU 185 -0.49993 175 THR 183 LEU 185 -1.13183 176 THR 183 GLU 186 -0.45290 177 ALA 184 GLU 186 -1.19497 178 ALA 184 THR 187 -0.64408 179 LEU 185 THR 187 -1.48370 180 LEU 185 ALA 188 -0.63205 181 GLU 186 ALA 188 -1.16657 182 GLU 186 LEU 189 -0.36686 183 THR 187 LEU 189 -1.01238 184 ALA 188 LYS 190 -0.66010 185 ASP 193 ALA 195 -1.02882 186 ASP 193 ALA 196 -0.39685 187 LYS 194 ALA 196 -1.13946 188 LYS 194 ILE 197 -0.59570 189 ALA 195 ILE 197 -1.33563 190 ALA 195 GLU 198 -0.82742 191 ALA 196 GLU 198 -1.42816 192 ALA 196 ALA 199 -0.55543 193 ILE 197 ALA 199 -1.00989 194 ILE 197 LYS 200 -0.51773 195 GLU 198 LYS 200 -1.16903 196 GLU 198 MET 201 -0.38197 197 ALA 199 MET 201 -0.83231 198 ALA 199 GLN 202 -0.37739 199 LYS 200 GLN 202 -1.47755 200 LYS 200 GLU 203 -0.53563 201 MET 201 GLU 203 -1.23326 202 MET 201 LEU 204 -0.60300 203 GLN 202 LEU 204 -1.67853 204 GLN 202 ALA 205 -0.87233 205 GLU 203 ALA 205 -1.44944 206 GLU 203 GLN 206 -0.39030 207 LEU 204 GLN 206 -0.88162 208 LEU 204 VAL 207 -0.33015 209 ALA 205 VAL 207 -0.61835 210 SER 208 LYS 210 -1.00188 211 SER 208 LEU 211 -0.45101 212 GLN 209 LEU 211 -1.00962 213 GLN 209 MET 212 -0.40960 214 LYS 210 MET 212 -1.22702 215 LYS 210 GLU 213 -0.53336 216 LEU 211 GLU 213 -1.39699 217 LEU 211 ILE 214 -0.80962 218 MET 212 ILE 214 -1.45890 219 MET 212 ALA 215 -0.59152 220 GLU 213 ALA 215 -0.92657 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.40600 2 VAL 7 ASN 28 -0.54480 3 PRO 9 LYS 27 -0.37789 4 LEU 10 ALA 26 -0.40086 5 LEU 10 GLY 56 -0.31241 6 SER 11 ILE 25 -0.69372 7 SER 11 GLN 55 -0.87327 8 LEU 12 THR 23 -0.47249 9 LEU 12 LEU 54 -0.67544 10 GLY 13 THR 22 -0.48551 11 GLY 13 VAL 53 -0.56011 12 ILE 14 MET 21 -0.45598 13 GLU 15 VAL 20 -0.84317 14 THR 16 GLY 18 -1.06191 15 GLY 19 ARG 60 -0.61678 16 VAL 20 LYS 59 -0.42635 17 PRO 32 ILE 91 -0.34577 18 THR 33 ASP 90 -0.48420 19 LYS 34 PHE 89 -0.48452 20 HIS 35 THR 88 -0.45083 21 SER 36 VAL 87 -0.37417 22 PHE 39 ARG 219 -0.68563 23 SER 40 LEU 220 -0.37691 24 GLU 43 ASN 45 -0.77884 25 GLU 43 PRO 79 -0.56346 26 SER 47 GLY 74 -0.33514 27 ALA 48 LEU 72 -0.51133 28 VAL 49 THR 223 -0.74226 29 SER 50 PHE 70 -0.84996 30 ILE 51 GLN 69 -1.03032 31 HIS 52 GLY 68 -0.56332 32 VAL 53 SER 66 -0.81645 33 LEU 54 LYS 65 -0.53060 34 GLN 55 ASN 64 -0.30185 35 ARG 60 ALA 62 -0.90017 36 ALA 61 ASP 63 -0.94892 37 ILE 85 ALA 101 -0.36223 38 PHE 89 HIS 98 -0.39560 39 ASP 90 LEU 97 -0.59638 40 ILE 91 ILE 96 -0.45896 41 ASP 92 ASP 94 -0.82415 42 ASP 92 GLY 95 -0.30059 43 GLY 95 LYS 115 -0.30256 44 ILE 96 ILE 114 -0.35839 45 LEU 97 THR 113 -0.60571 46 HIS 98 ILE 112 -0.61664 47 VAL 99 LYS 111 -0.51309 48 SER 100 GLN 110 -0.57559 49 ALA 101 LYS 108 -0.30990 50 LYS 102 GLY 107 -0.44545 51 ASP 103 ASN 105 -0.80743 52 LYS 115 SER 117 -0.91449 53 LEU 120 GLU 124 -0.46165 54 ASN 121 ASP 123 -1.02263 55 ASN 121 GLU 124 -0.68796 56 GLU 122 GLU 124 -1.75905 57 GLU 122 ILE 125 -0.64075 58 ASP 123 ILE 125 -1.13045 59 ASP 123 GLN 126 -0.56487 60 GLU 124 GLN 126 -1.51892 61 GLU 124 LYS 127 -0.67803 62 ILE 125 LYS 127 -1.46523 63 ILE 125 MET 128 -0.37314 64 GLN 126 MET 128 -1.17009 65 GLN 126 VAL 129 -0.61613 66 LYS 127 VAL 129 -1.39868 67 LYS 127 ARG 130 -0.47597 68 MET 128 ARG 130 -0.77198 69 MET 128 ASP 131 -0.45336 70 VAL 129 ASP 131 -1.15013 71 VAL 129 ALA 132 -0.30801 72 ARG 130 ALA 132 -0.58363 73 ASP 131 GLU 133 -1.23809 74 ASP 131 ALA 134 -0.41797 75 ALA 132 ALA 134 -0.86138 76 ALA 132 ASN 135 -0.56880 77 GLU 133 ASN 135 -1.50583 78 ASN 135 GLU 137 -1.27413 79 ASN 135 ALA 138 -0.50947 80 ALA 136 ALA 138 -1.01288 81 ALA 136 ASP 139 -0.48858 82 GLU 137 ASP 139 -1.70891 83 GLU 137 ARG 140 -0.54466 84 ALA 138 ARG 140 -1.10015 85 ALA 138 LYS 141 -0.58427 86 ASP 139 LYS 141 -1.27746 87 ASP 139 PHE 142 -0.43813 88 ARG 140 PHE 142 -0.78918 89 ARG 140 GLU 143 -0.52223 90 LYS 141 GLU 143 -1.49971 91 LYS 141 GLU 144 -0.41748 92 PHE 142 GLU 144 -0.83562 93 PHE 142 LEU 145 -0.37143 94 GLU 143 LEU 145 -1.56309 95 GLU 143 VAL 146 -0.42208 96 GLU 144 VAL 146 -0.75474 97 GLU 144 GLN 147 -0.36763 98 LEU 145 GLN 147 -1.12793 99 LEU 145 THR 148 -0.40880 100 VAL 146 THR 148 -0.76544 101 VAL 146 ARG 149 -0.45119 102 GLN 147 ARG 149 -1.15998 103 GLN 147 ASN 150 -0.39899 104 THR 148 ASN 150 -0.84139 105 THR 148 GLN 151 -0.30422 106 ARG 149 GLN 151 -1.38585 107 ARG 149 GLY 152 -0.46570 108 ASN 150 GLY 152 -1.04687 109 ASN 150 ASP 153 -0.35566 110 GLN 151 ASP 153 -1.07895 111 GLN 151 HIS 154 -0.56197 112 GLY 152 HIS 154 -1.66664 113 GLY 152 LEU 155 -0.81047 114 ASP 153 LEU 155 -1.41405 115 ASP 153 LEU 156 -0.65223 116 HIS 154 LEU 156 -1.17851 117 HIS 154 HIS 157 -0.61457 118 LEU 155 HIS 157 -1.07508 119 LEU 155 SER 158 -0.51144 120 LEU 156 SER 158 -0.93486 121 LEU 156 THR 159 -0.50904 122 HIS 157 THR 159 -0.96179 123 SER 158 ARG 160 -0.54453 124 SER 158 LYS 161 -0.37692 125 THR 159 LYS 161 -1.27456 126 THR 159 GLN 162 -0.35528 127 ARG 160 GLN 162 -0.57861 128 LYS 161 VAL 163 -1.37949 129 LYS 161 GLU 164 -0.49120 130 GLN 162 GLU 164 -0.94246 131 GLN 162 GLU 165 -0.38518 132 VAL 163 GLU 165 -1.22219 133 VAL 163 ALA 166 -0.42388 134 GLU 164 ALA 166 -1.16427 135 ALA 166 ASP 168 -0.90302 136 ALA 166 LYS 169 -0.43869 137 GLY 167 LYS 169 -0.66496 138 PRO 171 ASP 173 -1.32687 139 PRO 171 ASP 174 -0.67037 140 ALA 172 ASP 174 -1.35197 141 ALA 172 LYS 175 -0.48679 142 ASP 173 LYS 175 -0.88349 143 ASP 174 THR 176 -0.84062 144 ASP 174 ALA 177 -0.33321 145 LYS 175 ALA 177 -0.91010 146 LYS 175 ILE 178 -0.41146 147 THR 176 ILE 178 -0.94018 148 THR 176 GLU 179 -0.37837 149 ALA 177 GLU 179 -1.01428 150 ALA 177 SER 180 -0.52878 151 ILE 178 SER 180 -1.39753 152 ILE 178 ALA 181 -0.63187 153 GLU 179 ALA 181 -1.15275 154 GLU 179 LEU 182 -0.45567 155 SER 180 LEU 182 -1.03030 156 SER 180 THR 183 -0.42068 157 ALA 181 THR 183 -1.06923 158 ALA 181 ALA 184 -0.48946 159 LEU 182 ALA 184 -1.19635 160 LEU 182 LEU 185 -0.49993 161 THR 183 LEU 185 -1.13183 162 THR 183 GLU 186 -0.45290 163 ALA 184 GLU 186 -1.19497 164 ALA 184 THR 187 -0.64408 165 LEU 185 THR 187 -1.48370 166 LEU 185 ALA 188 -0.63205 167 GLU 186 ALA 188 -1.16657 168 GLU 186 LEU 189 -0.36686 169 THR 187 LEU 189 -1.01238 170 ALA 188 LYS 190 -0.66010 171 ASP 193 ALA 195 -1.02882 172 ASP 193 ALA 196 -0.39685 173 LYS 194 ALA 196 -1.13946 174 LYS 194 ILE 197 -0.59570 175 ALA 195 ILE 197 -1.33563 176 ALA 195 GLU 198 -0.82742 177 ALA 196 GLU 198 -1.42816 178 ALA 196 ALA 199 -0.55543 179 ILE 197 ALA 199 -1.00989 180 ILE 197 LYS 200 -0.51773 181 GLU 198 LYS 200 -1.16903 182 GLU 198 MET 201 -0.38197 183 ALA 199 MET 201 -0.83231 184 ALA 199 GLN 202 -0.37739 185 LYS 200 GLN 202 -1.47755 186 LYS 200 GLU 203 -0.53563 187 MET 201 GLU 203 -1.23326 188 MET 201 LEU 204 -0.60300 189 GLN 202 LEU 204 -1.67853 190 GLN 202 ALA 205 -0.87233 191 GLU 203 ALA 205 -1.44944 192 GLU 203 GLN 206 -0.39030 193 LEU 204 GLN 206 -0.88162 194 LEU 204 VAL 207 -0.33015 195 ALA 205 VAL 207 -0.61835 196 SER 208 LYS 210 -1.00188 197 SER 208 LEU 211 -0.45101 198 GLN 209 LEU 211 -1.00962 199 GLN 209 MET 212 -0.40960 200 LYS 210 MET 212 -1.22702 201 LYS 210 GLU 213 -0.53336 202 LEU 211 GLU 213 -1.39699 203 LEU 211 ILE 214 -0.80962 204 MET 212 ILE 214 -1.45890 205 MET 212 ALA 215 -0.59152 206 GLU 213 ALA 215 -0.92657 Helix 1 121 133 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 92 98 94 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 93 99 95 beta 95 101 116 110 helix 122 134 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.381332236392484 1 roznica 0.381441569362217 1 roznica 0.381541406718778 1 roznica 0.381631603685262 1 roznica 0.381712030610998 1 roznica 0.381782573841366 1 roznica 0.381843136559775 1 roznica 0.381893639631328 1 roznica 0.381934022418034 1 Velocities reset to random values, time 9.00 Momenta zeroed out, time 9.00 roznica 0.381960137923594 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 THR 16 GLY 18 46 THR 16 GLY 19 47 THR 16 LEU 220 48 THR 16 LEU 221 49 MET 17 GLY 19 50 GLY 19 LYS 59 51 GLY 19 ARG 60 52 VAL 20 LYS 59 53 VAL 20 ARG 60 54 THR 23 ILE 25 55 ALA 26 ASN 28 56 LYS 27 THR 29 57 THR 30 PRO 32 58 ILE 31 ILE 91 59 ILE 31 ASP 92 60 PRO 32 ASP 90 61 PRO 32 ILE 91 62 THR 33 PHE 89 63 THR 33 ASP 90 64 LYS 34 THR 88 65 LYS 34 PHE 89 66 HIS 35 VAL 87 67 HIS 35 THR 88 68 SER 36 GLU 86 69 SER 36 VAL 87 70 GLN 37 GLU 86 71 VAL 38 GLN 84 72 VAL 38 ASN 218 73 PHE 39 PRO 83 74 PHE 39 GLN 84 75 PHE 39 ASN 218 76 PHE 39 ARG 219 77 PHE 39 LEU 220 78 SER 40 ALA 42 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 ARG 80 86 THR 41 LEU 220 87 THR 41 LEU 221 88 ALA 42 PRO 79 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 GLY 95 LYS 115 162 ILE 96 THR 113 163 ILE 96 ILE 114 164 ILE 96 LYS 115 165 LEU 97 ILE 112 166 LEU 97 THR 113 167 HIS 98 LYS 111 168 HIS 98 ILE 112 169 HIS 98 THR 113 170 VAL 99 GLN 110 171 VAL 99 LYS 111 172 SER 100 GLU 109 173 SER 100 GLN 110 174 ALA 101 LYS 108 175 ALA 101 GLU 109 176 LYS 102 LYS 104 177 LYS 102 SER 106 178 LYS 102 GLY 107 179 LYS 102 LYS 108 180 ASP 103 ASN 105 181 ASP 103 SER 106 182 LYS 104 SER 106 183 ASN 105 GLY 107 184 ILE 114 ALA 116 185 LYS 115 SER 117 186 ALA 116 SER 118 187 LEU 120 GLU 122 188 LEU 120 ASP 123 189 LEU 120 GLU 124 190 ASN 121 ASP 123 191 ASN 121 GLU 124 192 ASN 121 ILE 125 193 GLU 122 GLU 124 194 GLU 122 ILE 125 195 GLU 122 GLN 126 196 ASP 123 ILE 125 197 ASP 123 GLN 126 198 ASP 123 LYS 127 199 GLU 124 GLN 126 200 GLU 124 LYS 127 201 ILE 125 LYS 127 202 ILE 125 MET 128 203 GLN 126 MET 128 204 GLN 126 VAL 129 205 GLN 126 ARG 130 206 LYS 127 VAL 129 207 LYS 127 ARG 130 208 LYS 127 ASP 131 209 MET 128 ARG 130 210 MET 128 ASP 131 211 MET 128 ALA 132 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 GLU 137 LYS 141 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 ARG 140 GLU 144 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 THR 183 THR 187 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 ILE 197 MET 201 360 GLU 198 LYS 200 361 GLU 198 MET 201 362 ALA 199 MET 201 363 ALA 199 GLN 202 364 LYS 200 GLN 202 365 LYS 200 GLU 203 366 MET 201 GLU 203 367 MET 201 LEU 204 368 MET 201 ALA 205 369 GLN 202 LEU 204 370 GLN 202 ALA 205 371 GLN 202 GLN 206 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.740186252099 VDW energy between peptide-group centers: -389.681667951989 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.40269 2 VAL 7 ASN 28 -0.54232 3 VAL 7 THR 29 -0.52858 4 PRO 9 LYS 27 -0.37850 5 LEU 10 ALA 26 -0.40223 6 LEU 10 GLN 55 -0.49865 7 LEU 10 GLY 56 -0.31242 8 SER 11 ILE 25 -0.68499 9 SER 11 GLN 55 -0.87787 10 LEU 12 THR 23 -0.47075 11 LEU 12 LEU 24 -0.37159 12 LEU 12 LEU 54 -0.68300 13 GLY 13 MET 21 -0.38932 14 GLY 13 THR 22 -0.49348 15 GLY 13 VAL 53 -0.55885 16 ILE 14 MET 21 -0.45677 17 GLU 15 GLY 19 -0.40719 18 GLU 15 VAL 20 -0.84150 19 THR 16 GLY 18 -1.04076 20 GLY 19 ARG 60 -0.61163 21 VAL 20 LYS 59 -0.42279 22 VAL 20 ARG 60 -0.54418 23 PRO 32 ILE 91 -0.34588 24 THR 33 ASP 90 -0.48602 25 LYS 34 PHE 89 -0.48469 26 HIS 35 THR 88 -0.45335 27 SER 36 VAL 87 -0.37313 28 PHE 39 ARG 219 -0.68263 29 SER 40 LEU 220 -0.38365 30 THR 41 LEU 220 -0.35612 31 GLU 43 ASN 45 -0.78531 32 GLU 43 PRO 79 -0.56663 33 SER 47 ASP 73 -0.33394 34 SER 47 GLY 74 -0.33411 35 ALA 48 LEU 72 -0.51223 36 VAL 49 THR 223 -0.73981 37 SER 50 PHE 70 -0.85209 38 ILE 51 GLN 69 -1.02328 39 HIS 52 GLY 68 -0.55940 40 VAL 53 SER 66 -0.81058 41 LEU 54 ASN 64 -0.32242 42 LEU 54 LYS 65 -0.52629 43 GLN 55 ASN 64 -0.30273 44 ARG 60 ALA 62 -0.90268 45 ALA 61 ASP 63 -0.94812 46 ILE 85 ALA 101 -0.35638 47 GLU 86 ALA 101 -0.31321 48 PHE 89 HIS 98 -0.39563 49 ASP 90 LEU 97 -0.59646 50 ILE 91 GLY 95 -0.44636 51 ILE 91 ILE 96 -0.46067 52 ASP 92 ASP 94 -0.83405 53 ASP 92 GLY 95 -0.30148 54 GLY 95 LYS 115 -0.30105 55 ILE 96 ILE 114 -0.36071 56 LEU 97 THR 113 -0.60639 57 HIS 98 ILE 112 -0.61724 58 VAL 99 LYS 111 -0.51701 59 SER 100 GLU 109 -0.34068 60 SER 100 GLN 110 -0.57814 61 ALA 101 LYS 108 -0.30976 62 ALA 101 GLU 109 -0.30043 63 LYS 102 GLY 107 -0.44281 64 ASP 103 ASN 105 -0.81811 65 LYS 115 SER 117 -0.91304 66 LEU 120 GLU 124 -0.46318 67 ASN 121 ASP 123 -1.02296 68 ASN 121 GLU 124 -0.69345 69 GLU 122 GLU 124 -1.77630 70 GLU 122 ILE 125 -0.64607 71 ASP 123 ILE 125 -1.13651 72 ASP 123 GLN 126 -0.56707 73 GLU 124 GLN 126 -1.50921 74 GLU 124 LYS 127 -0.67816 75 ILE 125 LYS 127 -1.47773 76 ILE 125 MET 128 -0.37085 77 GLN 126 MET 128 -1.17181 78 GLN 126 VAL 129 -0.61434 79 LYS 127 VAL 129 -1.38356 80 LYS 127 ARG 130 -0.47527 81 MET 128 ARG 130 -0.77682 82 MET 128 ASP 131 -0.45846 83 VAL 129 ASP 131 -1.15697 84 VAL 129 ALA 132 -0.31042 85 ARG 130 ALA 132 -0.58280 86 ASP 131 GLU 133 -1.21016 87 ASP 131 ALA 134 -0.41119 88 ALA 132 ALA 134 -0.84989 89 ALA 132 ASN 135 -0.57005 90 GLU 133 ASN 135 -1.52703 91 ASN 135 GLU 137 -1.25275 92 ASN 135 ALA 138 -0.50546 93 ALA 136 ALA 138 -1.00805 94 ALA 136 ASP 139 -0.48443 95 GLU 137 ASP 139 -1.70151 96 GLU 137 ARG 140 -0.54569 97 ALA 138 ARG 140 -1.09186 98 ALA 138 LYS 141 -0.58672 99 ASP 139 LYS 141 -1.28837 100 ASP 139 PHE 142 -0.43785 101 ARG 140 PHE 142 -0.78456 102 ARG 140 GLU 143 -0.52113 103 LYS 141 GLU 143 -1.49487 104 LYS 141 GLU 144 -0.41753 105 PHE 142 GLU 144 -0.84014 106 PHE 142 LEU 145 -0.37090 107 GLU 143 LEU 145 -1.57155 108 GLU 143 VAL 146 -0.42382 109 GLU 144 VAL 146 -0.75704 110 GLU 144 GLN 147 -0.37166 111 LEU 145 GLN 147 -1.14662 112 LEU 145 THR 148 -0.41148 113 VAL 146 THR 148 -0.76884 114 VAL 146 ARG 149 -0.45271 115 GLN 147 ARG 149 -1.16032 116 GLN 147 ASN 150 -0.39528 117 THR 148 ASN 150 -0.83440 118 THR 148 GLN 151 -0.30137 119 ARG 149 GLN 151 -1.38999 120 ARG 149 GLY 152 -0.46685 121 ASN 150 GLY 152 -1.04829 122 ASN 150 ASP 153 -0.35307 123 GLN 151 ASP 153 -1.07579 124 GLN 151 HIS 154 -0.55845 125 GLY 152 HIS 154 -1.66266 126 GLY 152 LEU 155 -0.80803 127 ASP 153 LEU 155 -1.42424 128 ASP 153 LEU 156 -0.65583 129 HIS 154 LEU 156 -1.18721 130 HIS 154 HIS 157 -0.62080 131 LEU 155 HIS 157 -1.08429 132 LEU 155 SER 158 -0.51604 133 LEU 156 SER 158 -0.94043 134 LEU 156 THR 159 -0.51119 135 HIS 157 THR 159 -0.95855 136 SER 158 ARG 160 -0.54506 137 SER 158 LYS 161 -0.37412 138 THR 159 LYS 161 -1.25691 139 THR 159 GLN 162 -0.35447 140 ARG 160 GLN 162 -0.58060 141 LYS 161 VAL 163 -1.38494 142 LYS 161 GLU 164 -0.49437 143 GLN 162 GLU 164 -0.93695 144 GLN 162 GLU 165 -0.38448 145 VAL 163 GLU 165 -1.21236 146 VAL 163 ALA 166 -0.42441 147 GLU 164 ALA 166 -1.17218 148 ALA 166 ASP 168 -0.89545 149 ALA 166 LYS 169 -0.43532 150 GLY 167 LYS 169 -0.66342 151 PRO 171 ASP 173 -1.32112 152 PRO 171 ASP 174 -0.67294 153 ALA 172 ASP 174 -1.36433 154 ALA 172 LYS 175 -0.49087 155 ASP 173 LYS 175 -0.88167 156 ASP 174 THR 176 -0.83805 157 ASP 174 ALA 177 -0.33284 158 LYS 175 ALA 177 -0.91051 159 LYS 175 ILE 178 -0.41180 160 THR 176 ILE 178 -0.94333 161 THR 176 GLU 179 -0.38026 162 ALA 177 GLU 179 -1.01947 163 ALA 177 SER 180 -0.53123 164 ILE 178 SER 180 -1.39675 165 ILE 178 ALA 181 -0.62953 166 GLU 179 ALA 181 -1.14908 167 GLU 179 LEU 182 -0.45579 168 SER 180 LEU 182 -1.02450 169 SER 180 THR 183 -0.42158 170 ALA 181 THR 183 -1.07505 171 ALA 181 ALA 184 -0.49301 172 LEU 182 ALA 184 -1.20061 173 LEU 182 LEU 185 -0.50325 174 THR 183 LEU 185 -1.13247 175 THR 183 GLU 186 -0.45421 176 ALA 184 GLU 186 -1.20664 177 ALA 184 THR 187 -0.64319 178 LEU 185 THR 187 -1.47058 179 LEU 185 ALA 188 -0.62942 180 GLU 186 ALA 188 -1.16749 181 GLU 186 LEU 189 -0.36508 182 THR 187 LEU 189 -1.01167 183 ALA 188 LYS 190 -0.65932 184 ASP 193 ALA 195 -1.02763 185 ASP 193 ALA 196 -0.39790 186 LYS 194 ALA 196 -1.14205 187 LYS 194 ILE 197 -0.59430 188 ALA 195 ILE 197 -1.33031 189 ALA 195 GLU 198 -0.83003 190 ALA 196 GLU 198 -1.42922 191 ALA 196 ALA 199 -0.55768 192 ILE 197 ALA 199 -1.01250 193 ILE 197 LYS 200 -0.51603 194 GLU 198 LYS 200 -1.15696 195 GLU 198 MET 201 -0.38157 196 ALA 199 MET 201 -0.83387 197 ALA 199 GLN 202 -0.37800 198 LYS 200 GLN 202 -1.49031 199 LYS 200 GLU 203 -0.54101 200 MET 201 GLU 203 -1.23858 201 MET 201 LEU 204 -0.60625 202 GLN 202 LEU 204 -1.68039 203 GLN 202 ALA 205 -0.87064 204 GLU 203 ALA 205 -1.43783 205 GLU 203 GLN 206 -0.38986 206 LEU 204 GLN 206 -0.88270 207 LEU 204 VAL 207 -0.32802 208 ALA 205 VAL 207 -0.61258 209 SER 208 LYS 210 -1.01610 210 SER 208 LEU 211 -0.45487 211 GLN 209 LEU 211 -1.00553 212 GLN 209 MET 212 -0.40986 213 LYS 210 MET 212 -1.22545 214 LYS 210 GLU 213 -0.53099 215 LEU 211 GLU 213 -1.39179 216 LEU 211 ILE 214 -0.81746 217 MET 212 ILE 214 -1.47838 218 MET 212 ALA 215 -0.59380 219 GLU 213 ALA 215 -0.92064 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.40269 2 VAL 7 ASN 28 -0.54232 3 PRO 9 LYS 27 -0.37850 4 LEU 10 ALA 26 -0.40223 5 LEU 10 GLY 56 -0.31242 6 SER 11 ILE 25 -0.68499 7 SER 11 GLN 55 -0.87787 8 LEU 12 THR 23 -0.47075 9 LEU 12 LEU 54 -0.68300 10 GLY 13 THR 22 -0.49348 11 GLY 13 VAL 53 -0.55885 12 ILE 14 MET 21 -0.45677 13 GLU 15 VAL 20 -0.84150 14 THR 16 GLY 18 -1.04076 15 GLY 19 ARG 60 -0.61163 16 VAL 20 LYS 59 -0.42279 17 PRO 32 ILE 91 -0.34588 18 THR 33 ASP 90 -0.48602 19 LYS 34 PHE 89 -0.48469 20 HIS 35 THR 88 -0.45335 21 SER 36 VAL 87 -0.37313 22 PHE 39 ARG 219 -0.68263 23 SER 40 LEU 220 -0.38365 24 GLU 43 ASN 45 -0.78531 25 GLU 43 PRO 79 -0.56663 26 SER 47 GLY 74 -0.33411 27 ALA 48 LEU 72 -0.51223 28 VAL 49 THR 223 -0.73981 29 SER 50 PHE 70 -0.85209 30 ILE 51 GLN 69 -1.02328 31 HIS 52 GLY 68 -0.55940 32 VAL 53 SER 66 -0.81058 33 LEU 54 LYS 65 -0.52629 34 GLN 55 ASN 64 -0.30273 35 ARG 60 ALA 62 -0.90268 36 ALA 61 ASP 63 -0.94812 37 ILE 85 ALA 101 -0.35638 38 PHE 89 HIS 98 -0.39563 39 ASP 90 LEU 97 -0.59646 40 ILE 91 ILE 96 -0.46067 41 ASP 92 ASP 94 -0.83405 42 ASP 92 GLY 95 -0.30148 43 GLY 95 LYS 115 -0.30105 44 ILE 96 ILE 114 -0.36071 45 LEU 97 THR 113 -0.60639 46 HIS 98 ILE 112 -0.61724 47 VAL 99 LYS 111 -0.51701 48 SER 100 GLN 110 -0.57814 49 ALA 101 LYS 108 -0.30976 50 LYS 102 GLY 107 -0.44281 51 ASP 103 ASN 105 -0.81811 52 LYS 115 SER 117 -0.91304 53 LEU 120 GLU 124 -0.46318 54 ASN 121 ASP 123 -1.02296 55 ASN 121 GLU 124 -0.69345 56 GLU 122 GLU 124 -1.77630 57 GLU 122 ILE 125 -0.64607 58 ASP 123 ILE 125 -1.13651 59 ASP 123 GLN 126 -0.56707 60 GLU 124 GLN 126 -1.50921 61 GLU 124 LYS 127 -0.67816 62 ILE 125 LYS 127 -1.47773 63 ILE 125 MET 128 -0.37085 64 GLN 126 MET 128 -1.17181 65 GLN 126 VAL 129 -0.61434 66 LYS 127 VAL 129 -1.38356 67 LYS 127 ARG 130 -0.47527 68 MET 128 ARG 130 -0.77682 69 MET 128 ASP 131 -0.45846 70 VAL 129 ASP 131 -1.15697 71 VAL 129 ALA 132 -0.31042 72 ARG 130 ALA 132 -0.58280 73 ASP 131 GLU 133 -1.21016 74 ASP 131 ALA 134 -0.41119 75 ALA 132 ALA 134 -0.84989 76 ALA 132 ASN 135 -0.57005 77 GLU 133 ASN 135 -1.52703 78 ASN 135 GLU 137 -1.25275 79 ASN 135 ALA 138 -0.50546 80 ALA 136 ALA 138 -1.00805 81 ALA 136 ASP 139 -0.48443 82 GLU 137 ASP 139 -1.70151 83 GLU 137 ARG 140 -0.54569 84 ALA 138 ARG 140 -1.09186 85 ALA 138 LYS 141 -0.58672 86 ASP 139 LYS 141 -1.28837 87 ASP 139 PHE 142 -0.43785 88 ARG 140 PHE 142 -0.78456 89 ARG 140 GLU 143 -0.52113 90 LYS 141 GLU 143 -1.49487 91 LYS 141 GLU 144 -0.41753 92 PHE 142 GLU 144 -0.84014 93 PHE 142 LEU 145 -0.37090 94 GLU 143 LEU 145 -1.57155 95 GLU 143 VAL 146 -0.42382 96 GLU 144 VAL 146 -0.75704 97 GLU 144 GLN 147 -0.37166 98 LEU 145 GLN 147 -1.14662 99 LEU 145 THR 148 -0.41148 100 VAL 146 THR 148 -0.76884 101 VAL 146 ARG 149 -0.45271 102 GLN 147 ARG 149 -1.16032 103 GLN 147 ASN 150 -0.39528 104 THR 148 ASN 150 -0.83440 105 THR 148 GLN 151 -0.30137 106 ARG 149 GLN 151 -1.38999 107 ARG 149 GLY 152 -0.46685 108 ASN 150 GLY 152 -1.04829 109 ASN 150 ASP 153 -0.35307 110 GLN 151 ASP 153 -1.07579 111 GLN 151 HIS 154 -0.55845 112 GLY 152 HIS 154 -1.66266 113 GLY 152 LEU 155 -0.80803 114 ASP 153 LEU 155 -1.42424 115 ASP 153 LEU 156 -0.65583 116 HIS 154 LEU 156 -1.18721 117 HIS 154 HIS 157 -0.62080 118 LEU 155 HIS 157 -1.08429 119 LEU 155 SER 158 -0.51604 120 LEU 156 SER 158 -0.94043 121 LEU 156 THR 159 -0.51119 122 HIS 157 THR 159 -0.95855 123 SER 158 ARG 160 -0.54506 124 SER 158 LYS 161 -0.37412 125 THR 159 LYS 161 -1.25691 126 THR 159 GLN 162 -0.35447 127 ARG 160 GLN 162 -0.58060 128 LYS 161 VAL 163 -1.38494 129 LYS 161 GLU 164 -0.49437 130 GLN 162 GLU 164 -0.93695 131 GLN 162 GLU 165 -0.38448 132 VAL 163 GLU 165 -1.21236 133 VAL 163 ALA 166 -0.42441 134 GLU 164 ALA 166 -1.17218 135 ALA 166 ASP 168 -0.89545 136 ALA 166 LYS 169 -0.43532 137 GLY 167 LYS 169 -0.66342 138 PRO 171 ASP 173 -1.32112 139 PRO 171 ASP 174 -0.67294 140 ALA 172 ASP 174 -1.36433 141 ALA 172 LYS 175 -0.49087 142 ASP 173 LYS 175 -0.88167 143 ASP 174 THR 176 -0.83805 144 ASP 174 ALA 177 -0.33284 145 LYS 175 ALA 177 -0.91051 146 LYS 175 ILE 178 -0.41180 147 THR 176 ILE 178 -0.94333 148 THR 176 GLU 179 -0.38026 149 ALA 177 GLU 179 -1.01947 150 ALA 177 SER 180 -0.53123 151 ILE 178 SER 180 -1.39675 152 ILE 178 ALA 181 -0.62953 153 GLU 179 ALA 181 -1.14908 154 GLU 179 LEU 182 -0.45579 155 SER 180 LEU 182 -1.02450 156 SER 180 THR 183 -0.42158 157 ALA 181 THR 183 -1.07505 158 ALA 181 ALA 184 -0.49301 159 LEU 182 ALA 184 -1.20061 160 LEU 182 LEU 185 -0.50325 161 THR 183 LEU 185 -1.13247 162 THR 183 GLU 186 -0.45421 163 ALA 184 GLU 186 -1.20664 164 ALA 184 THR 187 -0.64319 165 LEU 185 THR 187 -1.47058 166 LEU 185 ALA 188 -0.62942 167 GLU 186 ALA 188 -1.16749 168 GLU 186 LEU 189 -0.36508 169 THR 187 LEU 189 -1.01167 170 ALA 188 LYS 190 -0.65932 171 ASP 193 ALA 195 -1.02763 172 ASP 193 ALA 196 -0.39790 173 LYS 194 ALA 196 -1.14205 174 LYS 194 ILE 197 -0.59430 175 ALA 195 ILE 197 -1.33031 176 ALA 195 GLU 198 -0.83003 177 ALA 196 GLU 198 -1.42922 178 ALA 196 ALA 199 -0.55768 179 ILE 197 ALA 199 -1.01250 180 ILE 197 LYS 200 -0.51603 181 GLU 198 LYS 200 -1.15696 182 GLU 198 MET 201 -0.38157 183 ALA 199 MET 201 -0.83387 184 ALA 199 GLN 202 -0.37800 185 LYS 200 GLN 202 -1.49031 186 LYS 200 GLU 203 -0.54101 187 MET 201 GLU 203 -1.23858 188 MET 201 LEU 204 -0.60625 189 GLN 202 LEU 204 -1.68039 190 GLN 202 ALA 205 -0.87064 191 GLU 203 ALA 205 -1.43783 192 GLU 203 GLN 206 -0.38986 193 LEU 204 GLN 206 -0.88270 194 LEU 204 VAL 207 -0.32802 195 ALA 205 VAL 207 -0.61258 196 SER 208 LYS 210 -1.01610 197 SER 208 LEU 211 -0.45487 198 GLN 209 LEU 211 -1.00553 199 GLN 209 MET 212 -0.40986 200 LYS 210 MET 212 -1.22545 201 LYS 210 GLU 213 -0.53099 202 LEU 211 GLU 213 -1.39179 203 LEU 211 ILE 214 -0.81746 204 MET 212 ILE 214 -1.47838 205 MET 212 ALA 215 -0.59380 206 GLU 213 ALA 215 -0.92064 Helix 1 121 133 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 92 98 94 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 93 99 95 beta 95 101 116 110 helix 122 134 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.381939088484468 1 roznica 0.381907761106540 1 roznica 0.381866181788305 1 roznica 0.381814398176836 1 roznica 0.381752479758149 1 roznica 0.381680517814744 1 roznica 0.381598625144638 1 roznica 0.381506935554445 1 roznica 0.381405603132667 1 roznica 0.381294801308284 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 THR 16 GLY 18 46 THR 16 GLY 19 47 THR 16 LEU 220 48 THR 16 LEU 221 49 MET 17 GLY 19 50 GLY 19 LYS 59 51 GLY 19 ARG 60 52 VAL 20 LYS 59 53 VAL 20 ARG 60 54 THR 23 ILE 25 55 ALA 26 ASN 28 56 LYS 27 THR 29 57 THR 30 PRO 32 58 ILE 31 ILE 91 59 ILE 31 ASP 92 60 PRO 32 ASP 90 61 PRO 32 ILE 91 62 THR 33 PHE 89 63 THR 33 ASP 90 64 LYS 34 THR 88 65 LYS 34 PHE 89 66 HIS 35 VAL 87 67 HIS 35 THR 88 68 SER 36 GLU 86 69 SER 36 VAL 87 70 GLN 37 GLU 86 71 VAL 38 GLN 84 72 VAL 38 ASN 218 73 PHE 39 PRO 83 74 PHE 39 GLN 84 75 PHE 39 ASN 218 76 PHE 39 ARG 219 77 PHE 39 LEU 220 78 SER 40 ALA 42 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 ARG 80 86 THR 41 LEU 220 87 THR 41 LEU 221 88 ALA 42 PRO 79 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 GLY 95 LYS 115 162 ILE 96 THR 113 163 ILE 96 ILE 114 164 ILE 96 LYS 115 165 LEU 97 ILE 112 166 LEU 97 THR 113 167 HIS 98 LYS 111 168 HIS 98 ILE 112 169 HIS 98 THR 113 170 VAL 99 GLN 110 171 VAL 99 LYS 111 172 SER 100 GLU 109 173 SER 100 GLN 110 174 ALA 101 LYS 108 175 ALA 101 GLU 109 176 LYS 102 LYS 104 177 LYS 102 SER 106 178 LYS 102 GLY 107 179 LYS 102 LYS 108 180 ASP 103 ASN 105 181 ASP 103 SER 106 182 LYS 104 SER 106 183 ASN 105 GLY 107 184 ILE 114 ALA 116 185 LYS 115 SER 117 186 ALA 116 SER 118 187 LEU 120 GLU 122 188 LEU 120 ASP 123 189 LEU 120 GLU 124 190 ASN 121 ASP 123 191 ASN 121 GLU 124 192 ASN 121 ILE 125 193 GLU 122 GLU 124 194 GLU 122 ILE 125 195 GLU 122 GLN 126 196 ASP 123 ILE 125 197 ASP 123 GLN 126 198 ASP 123 LYS 127 199 GLU 124 GLN 126 200 GLU 124 LYS 127 201 ILE 125 LYS 127 202 ILE 125 MET 128 203 GLN 126 MET 128 204 GLN 126 VAL 129 205 GLN 126 ARG 130 206 LYS 127 VAL 129 207 LYS 127 ARG 130 208 LYS 127 ASP 131 209 MET 128 ARG 130 210 MET 128 ASP 131 211 MET 128 ALA 132 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 GLU 137 LYS 141 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 ARG 140 GLU 144 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 THR 183 THR 187 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 ILE 197 MET 201 360 GLU 198 LYS 200 361 GLU 198 MET 201 362 ALA 199 MET 201 363 ALA 199 GLN 202 364 LYS 200 GLN 202 365 LYS 200 GLU 203 366 MET 201 GLU 203 367 MET 201 LEU 204 368 MET 201 ALA 205 369 GLN 202 LEU 204 370 GLN 202 ALA 205 371 GLN 202 GLN 206 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.729216873326 VDW energy between peptide-group centers: -389.696948137234 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.39962 2 VAL 7 ASN 28 -0.53993 3 VAL 7 THR 29 -0.52960 4 PRO 9 LYS 27 -0.38018 5 LEU 10 ALA 26 -0.40411 6 LEU 10 GLN 55 -0.49952 7 LEU 10 GLY 56 -0.31214 8 SER 11 ILE 25 -0.67968 9 SER 11 GLN 55 -0.88645 10 LEU 12 THR 23 -0.47173 11 LEU 12 LEU 24 -0.37191 12 LEU 12 LEU 54 -0.68531 13 GLY 13 MET 21 -0.38507 14 GLY 13 THR 22 -0.48945 15 GLY 13 VAL 53 -0.55992 16 ILE 14 MET 21 -0.45273 17 GLU 15 GLY 19 -0.40349 18 GLU 15 VAL 20 -0.83339 19 THR 16 GLY 18 -1.03392 20 GLY 19 ARG 60 -0.61074 21 VAL 20 LYS 59 -0.42264 22 VAL 20 ARG 60 -0.54637 23 PRO 32 ILE 91 -0.34698 24 THR 33 ASP 90 -0.48876 25 LYS 34 THR 88 -0.30004 26 LYS 34 PHE 89 -0.48542 27 HIS 35 THR 88 -0.45195 28 SER 36 VAL 87 -0.37220 29 PHE 39 ARG 219 -0.68087 30 SER 40 LEU 220 -0.38306 31 THR 41 LEU 220 -0.35559 32 GLU 43 ASN 45 -0.79369 33 GLU 43 PRO 79 -0.56409 34 SER 47 ASP 73 -0.33520 35 SER 47 GLY 74 -0.33572 36 ALA 48 LEU 72 -0.50956 37 VAL 49 THR 223 -0.74554 38 SER 50 PHE 70 -0.85332 39 ILE 51 GLN 69 -1.01577 40 HIS 52 GLY 68 -0.55838 41 VAL 53 SER 66 -0.80513 42 LEU 54 ASN 64 -0.32396 43 LEU 54 LYS 65 -0.52416 44 GLN 55 ASN 64 -0.30297 45 ARG 60 ALA 62 -0.90295 46 ALA 61 ASP 63 -0.96334 47 ILE 85 ALA 101 -0.35907 48 GLU 86 ALA 101 -0.31572 49 PHE 89 HIS 98 -0.39501 50 ASP 90 LEU 97 -0.59538 51 ILE 91 GLY 95 -0.44524 52 ILE 91 ILE 96 -0.46151 53 ASP 92 ASP 94 -0.83735 54 GLY 95 LYS 115 -0.30595 55 ILE 96 ILE 114 -0.36053 56 LEU 97 THR 113 -0.60597 57 HIS 98 ILE 112 -0.61916 58 VAL 99 LYS 111 -0.51897 59 SER 100 GLU 109 -0.34248 60 SER 100 GLN 110 -0.57296 61 ALA 101 LYS 108 -0.30617 62 LYS 102 GLY 107 -0.43799 63 ASP 103 ASN 105 -0.81251 64 LYS 115 SER 117 -0.90980 65 LEU 120 GLU 124 -0.46552 66 ASN 121 ASP 123 -1.02455 67 ASN 121 GLU 124 -0.68582 68 GLU 122 GLU 124 -1.74062 69 GLU 122 ILE 125 -0.64336 70 ASP 123 ILE 125 -1.14273 71 ASP 123 GLN 126 -0.56621 72 GLU 124 GLN 126 -1.50601 73 GLU 124 LYS 127 -0.67505 74 ILE 125 LYS 127 -1.46172 75 ILE 125 MET 128 -0.36892 76 GLN 126 MET 128 -1.17198 77 GLN 126 VAL 129 -0.61396 78 LYS 127 VAL 129 -1.38551 79 LYS 127 ARG 130 -0.47775 80 MET 128 ARG 130 -0.78303 81 MET 128 ASP 131 -0.45874 82 VAL 129 ASP 131 -1.14200 83 VAL 129 ALA 132 -0.30781 84 ARG 130 ALA 132 -0.58103 85 ASP 131 GLU 133 -1.21750 86 ASP 131 ALA 134 -0.41437 87 ALA 132 ALA 134 -0.85451 88 ALA 132 ASN 135 -0.57013 89 GLU 133 ASN 135 -1.52496 90 ASN 135 GLU 137 -1.24647 91 ASN 135 ALA 138 -0.50795 92 ALA 136 ALA 138 -1.01672 93 ALA 136 ASP 139 -0.48440 94 GLU 137 ASP 139 -1.68141 95 GLU 137 ARG 140 -0.54352 96 ALA 138 ARG 140 -1.09292 97 ALA 138 LYS 141 -0.58966 98 ASP 139 LYS 141 -1.30040 99 ASP 139 PHE 142 -0.43900 100 ARG 140 PHE 142 -0.78392 101 ARG 140 GLU 143 -0.52197 102 LYS 141 GLU 143 -1.50648 103 LYS 141 GLU 144 -0.41755 104 PHE 142 GLU 144 -0.83910 105 PHE 142 LEU 145 -0.36837 106 GLU 143 LEU 145 -1.56864 107 GLU 143 VAL 146 -0.42251 108 GLU 144 VAL 146 -0.75545 109 GLU 144 GLN 147 -0.37045 110 LEU 145 GLN 147 -1.14563 111 LEU 145 THR 148 -0.41235 112 VAL 146 THR 148 -0.76869 113 VAL 146 ARG 149 -0.45233 114 GLN 147 ARG 149 -1.15951 115 GLN 147 ASN 150 -0.39432 116 THR 148 ASN 150 -0.83112 117 THR 148 GLN 151 -0.30131 118 ARG 149 GLN 151 -1.39668 119 ARG 149 GLY 152 -0.46641 120 ASN 150 GLY 152 -1.05172 121 ASN 150 ASP 153 -0.35497 122 GLN 151 ASP 153 -1.08085 123 GLN 151 HIS 154 -0.56141 124 GLY 152 HIS 154 -1.68323 125 GLY 152 LEU 155 -0.80810 126 ASP 153 LEU 155 -1.42080 127 ASP 153 LEU 156 -0.65690 128 HIS 154 LEU 156 -1.19264 129 HIS 154 HIS 157 -0.62158 130 LEU 155 HIS 157 -1.08909 131 LEU 155 SER 158 -0.51465 132 LEU 156 SER 158 -0.93531 133 LEU 156 THR 159 -0.50679 134 HIS 157 THR 159 -0.95128 135 SER 158 ARG 160 -0.54553 136 SER 158 LYS 161 -0.37519 137 THR 159 LYS 161 -1.26420 138 THR 159 GLN 162 -0.35541 139 ARG 160 GLN 162 -0.57951 140 LYS 161 VAL 163 -1.36897 141 LYS 161 GLU 164 -0.49617 142 GLN 162 GLU 164 -0.94627 143 GLN 162 GLU 165 -0.38751 144 VAL 163 GLU 165 -1.22177 145 VAL 163 ALA 166 -0.42723 146 GLU 164 ALA 166 -1.17307 147 ALA 166 ASP 168 -0.89156 148 ALA 166 LYS 169 -0.43638 149 GLY 167 LYS 169 -0.66938 150 PRO 171 ASP 173 -1.31576 151 PRO 171 ASP 174 -0.67511 152 ALA 172 ASP 174 -1.37230 153 ALA 172 LYS 175 -0.49353 154 ASP 173 LYS 175 -0.87742 155 ASP 174 THR 176 -0.83676 156 ASP 174 ALA 177 -0.33137 157 LYS 175 ALA 177 -0.90277 158 LYS 175 ILE 178 -0.41085 159 THR 176 ILE 178 -0.94937 160 THR 176 GLU 179 -0.38007 161 ALA 177 GLU 179 -1.01853 162 ALA 177 SER 180 -0.52830 163 ILE 178 SER 180 -1.39615 164 ILE 178 ALA 181 -0.62566 165 GLU 179 ALA 181 -1.14701 166 GLU 179 LEU 182 -0.45507 167 SER 180 LEU 182 -1.02408 168 SER 180 THR 183 -0.42128 169 ALA 181 THR 183 -1.07638 170 ALA 181 ALA 184 -0.49433 171 LEU 182 ALA 184 -1.19840 172 LEU 182 LEU 185 -0.50667 173 THR 183 LEU 185 -1.14649 174 THR 183 GLU 186 -0.45663 175 ALA 184 GLU 186 -1.20224 176 ALA 184 THR 187 -0.64825 177 LEU 185 THR 187 -1.47716 178 LEU 185 ALA 188 -0.63174 179 GLU 186 ALA 188 -1.16809 180 GLU 186 LEU 189 -0.36630 181 THR 187 LEU 189 -1.01294 182 ALA 188 LYS 190 -0.65728 183 ASP 193 ALA 195 -1.02031 184 ASP 193 ALA 196 -0.39618 185 LYS 194 ALA 196 -1.14663 186 LYS 194 ILE 197 -0.59647 187 ALA 195 ILE 197 -1.32885 188 ALA 195 GLU 198 -0.83001 189 ALA 196 GLU 198 -1.43453 190 ALA 196 ALA 199 -0.55889 191 ILE 197 ALA 199 -1.00609 192 ILE 197 LYS 200 -0.51715 193 GLU 198 LYS 200 -1.16611 194 GLU 198 MET 201 -0.38244 195 ALA 199 MET 201 -0.83302 196 ALA 199 GLN 202 -0.37960 197 LYS 200 GLN 202 -1.48650 198 LYS 200 GLU 203 -0.53920 199 MET 201 GLU 203 -1.23837 200 MET 201 LEU 204 -0.60532 201 GLN 202 LEU 204 -1.67538 202 GLN 202 ALA 205 -0.86896 203 GLU 203 ALA 205 -1.44348 204 GLU 203 GLN 206 -0.38894 205 LEU 204 GLN 206 -0.88279 206 LEU 204 VAL 207 -0.32647 207 ALA 205 VAL 207 -0.60633 208 SER 208 LYS 210 -1.02554 209 SER 208 LEU 211 -0.45795 210 GLN 209 LEU 211 -1.00575 211 GLN 209 MET 212 -0.41039 212 LYS 210 MET 212 -1.21425 213 LYS 210 GLU 213 -0.52907 214 LEU 211 GLU 213 -1.39441 215 LEU 211 ILE 214 -0.82193 216 MET 212 ILE 214 -1.48667 217 MET 212 ALA 215 -0.59530 218 GLU 213 ALA 215 -0.91899 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.39962 2 VAL 7 ASN 28 -0.53993 3 PRO 9 LYS 27 -0.38018 4 LEU 10 ALA 26 -0.40411 5 LEU 10 GLY 56 -0.31214 6 SER 11 ILE 25 -0.67968 7 SER 11 GLN 55 -0.88645 8 LEU 12 THR 23 -0.47173 9 LEU 12 LEU 54 -0.68531 10 GLY 13 THR 22 -0.48945 11 GLY 13 VAL 53 -0.55992 12 ILE 14 MET 21 -0.45273 13 GLU 15 VAL 20 -0.83339 14 THR 16 GLY 18 -1.03392 15 GLY 19 ARG 60 -0.61074 16 VAL 20 LYS 59 -0.42264 17 PRO 32 ILE 91 -0.34698 18 THR 33 ASP 90 -0.48876 19 LYS 34 PHE 89 -0.48542 20 HIS 35 THR 88 -0.45195 21 SER 36 VAL 87 -0.37220 22 PHE 39 ARG 219 -0.68087 23 SER 40 LEU 220 -0.38306 24 GLU 43 ASN 45 -0.79369 25 GLU 43 PRO 79 -0.56409 26 SER 47 GLY 74 -0.33572 27 ALA 48 LEU 72 -0.50956 28 VAL 49 THR 223 -0.74554 29 SER 50 PHE 70 -0.85332 30 ILE 51 GLN 69 -1.01577 31 HIS 52 GLY 68 -0.55838 32 VAL 53 SER 66 -0.80513 33 LEU 54 LYS 65 -0.52416 34 GLN 55 ASN 64 -0.30297 35 ARG 60 ALA 62 -0.90295 36 ALA 61 ASP 63 -0.96334 37 ILE 85 ALA 101 -0.35907 38 PHE 89 HIS 98 -0.39501 39 ASP 90 LEU 97 -0.59538 40 ILE 91 ILE 96 -0.46151 41 ASP 92 ASP 94 -0.83735 42 GLY 95 LYS 115 -0.30595 43 ILE 96 ILE 114 -0.36053 44 LEU 97 THR 113 -0.60597 45 HIS 98 ILE 112 -0.61916 46 VAL 99 LYS 111 -0.51897 47 SER 100 GLN 110 -0.57296 48 ALA 101 LYS 108 -0.30617 49 LYS 102 GLY 107 -0.43799 50 ASP 103 ASN 105 -0.81251 51 LYS 115 SER 117 -0.90980 52 LEU 120 GLU 124 -0.46552 53 ASN 121 ASP 123 -1.02455 54 ASN 121 GLU 124 -0.68582 55 GLU 122 GLU 124 -1.74062 56 GLU 122 ILE 125 -0.64336 57 ASP 123 ILE 125 -1.14273 58 ASP 123 GLN 126 -0.56621 59 GLU 124 GLN 126 -1.50601 60 GLU 124 LYS 127 -0.67505 61 ILE 125 LYS 127 -1.46172 62 ILE 125 MET 128 -0.36892 63 GLN 126 MET 128 -1.17198 64 GLN 126 VAL 129 -0.61396 65 LYS 127 VAL 129 -1.38551 66 LYS 127 ARG 130 -0.47775 67 MET 128 ARG 130 -0.78303 68 MET 128 ASP 131 -0.45874 69 VAL 129 ASP 131 -1.14200 70 VAL 129 ALA 132 -0.30781 71 ARG 130 ALA 132 -0.58103 72 ASP 131 GLU 133 -1.21750 73 ASP 131 ALA 134 -0.41437 74 ALA 132 ALA 134 -0.85451 75 ALA 132 ASN 135 -0.57013 76 GLU 133 ASN 135 -1.52496 77 ASN 135 GLU 137 -1.24647 78 ASN 135 ALA 138 -0.50795 79 ALA 136 ALA 138 -1.01672 80 ALA 136 ASP 139 -0.48440 81 GLU 137 ASP 139 -1.68141 82 GLU 137 ARG 140 -0.54352 83 ALA 138 ARG 140 -1.09292 84 ALA 138 LYS 141 -0.58966 85 ASP 139 LYS 141 -1.30040 86 ASP 139 PHE 142 -0.43900 87 ARG 140 PHE 142 -0.78392 88 ARG 140 GLU 143 -0.52197 89 LYS 141 GLU 143 -1.50648 90 LYS 141 GLU 144 -0.41755 91 PHE 142 GLU 144 -0.83910 92 PHE 142 LEU 145 -0.36837 93 GLU 143 LEU 145 -1.56864 94 GLU 143 VAL 146 -0.42251 95 GLU 144 VAL 146 -0.75545 96 GLU 144 GLN 147 -0.37045 97 LEU 145 GLN 147 -1.14563 98 LEU 145 THR 148 -0.41235 99 VAL 146 THR 148 -0.76869 100 VAL 146 ARG 149 -0.45233 101 GLN 147 ARG 149 -1.15951 102 GLN 147 ASN 150 -0.39432 103 THR 148 ASN 150 -0.83112 104 THR 148 GLN 151 -0.30131 105 ARG 149 GLN 151 -1.39668 106 ARG 149 GLY 152 -0.46641 107 ASN 150 GLY 152 -1.05172 108 ASN 150 ASP 153 -0.35497 109 GLN 151 ASP 153 -1.08085 110 GLN 151 HIS 154 -0.56141 111 GLY 152 HIS 154 -1.68323 112 GLY 152 LEU 155 -0.80810 113 ASP 153 LEU 155 -1.42080 114 ASP 153 LEU 156 -0.65690 115 HIS 154 LEU 156 -1.19264 116 HIS 154 HIS 157 -0.62158 117 LEU 155 HIS 157 -1.08909 118 LEU 155 SER 158 -0.51465 119 LEU 156 SER 158 -0.93531 120 LEU 156 THR 159 -0.50679 121 HIS 157 THR 159 -0.95128 122 SER 158 ARG 160 -0.54553 123 SER 158 LYS 161 -0.37519 124 THR 159 LYS 161 -1.26420 125 THR 159 GLN 162 -0.35541 126 ARG 160 GLN 162 -0.57951 127 LYS 161 VAL 163 -1.36897 128 LYS 161 GLU 164 -0.49617 129 GLN 162 GLU 164 -0.94627 130 GLN 162 GLU 165 -0.38751 131 VAL 163 GLU 165 -1.22177 132 VAL 163 ALA 166 -0.42723 133 GLU 164 ALA 166 -1.17307 134 ALA 166 ASP 168 -0.89156 135 ALA 166 LYS 169 -0.43638 136 GLY 167 LYS 169 -0.66938 137 PRO 171 ASP 173 -1.31576 138 PRO 171 ASP 174 -0.67511 139 ALA 172 ASP 174 -1.37230 140 ALA 172 LYS 175 -0.49353 141 ASP 173 LYS 175 -0.87742 142 ASP 174 THR 176 -0.83676 143 ASP 174 ALA 177 -0.33137 144 LYS 175 ALA 177 -0.90277 145 LYS 175 ILE 178 -0.41085 146 THR 176 ILE 178 -0.94937 147 THR 176 GLU 179 -0.38007 148 ALA 177 GLU 179 -1.01853 149 ALA 177 SER 180 -0.52830 150 ILE 178 SER 180 -1.39615 151 ILE 178 ALA 181 -0.62566 152 GLU 179 ALA 181 -1.14701 153 GLU 179 LEU 182 -0.45507 154 SER 180 LEU 182 -1.02408 155 SER 180 THR 183 -0.42128 156 ALA 181 THR 183 -1.07638 157 ALA 181 ALA 184 -0.49433 158 LEU 182 ALA 184 -1.19840 159 LEU 182 LEU 185 -0.50667 160 THR 183 LEU 185 -1.14649 161 THR 183 GLU 186 -0.45663 162 ALA 184 GLU 186 -1.20224 163 ALA 184 THR 187 -0.64825 164 LEU 185 THR 187 -1.47716 165 LEU 185 ALA 188 -0.63174 166 GLU 186 ALA 188 -1.16809 167 GLU 186 LEU 189 -0.36630 168 THR 187 LEU 189 -1.01294 169 ALA 188 LYS 190 -0.65728 170 ASP 193 ALA 195 -1.02031 171 ASP 193 ALA 196 -0.39618 172 LYS 194 ALA 196 -1.14663 173 LYS 194 ILE 197 -0.59647 174 ALA 195 ILE 197 -1.32885 175 ALA 195 GLU 198 -0.83001 176 ALA 196 GLU 198 -1.43453 177 ALA 196 ALA 199 -0.55889 178 ILE 197 ALA 199 -1.00609 179 ILE 197 LYS 200 -0.51715 180 GLU 198 LYS 200 -1.16611 181 GLU 198 MET 201 -0.38244 182 ALA 199 MET 201 -0.83302 183 ALA 199 GLN 202 -0.37960 184 LYS 200 GLN 202 -1.48650 185 LYS 200 GLU 203 -0.53920 186 MET 201 GLU 203 -1.23837 187 MET 201 LEU 204 -0.60532 188 GLN 202 LEU 204 -1.67538 189 GLN 202 ALA 205 -0.86896 190 GLU 203 ALA 205 -1.44348 191 GLU 203 GLN 206 -0.38894 192 LEU 204 GLN 206 -0.88279 193 LEU 204 VAL 207 -0.32647 194 ALA 205 VAL 207 -0.60633 195 SER 208 LYS 210 -1.02554 196 SER 208 LEU 211 -0.45795 197 GLN 209 LEU 211 -1.00575 198 GLN 209 MET 212 -0.41039 199 LYS 210 MET 212 -1.21425 200 LYS 210 GLU 213 -0.52907 201 LEU 211 GLU 213 -1.39441 202 LEU 211 ILE 214 -0.82193 203 MET 212 ILE 214 -1.48667 204 MET 212 ALA 215 -0.59530 205 GLU 213 ALA 215 -0.91899 Helix 1 121 133 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 134 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.381174700533207 1 roznica 0.381045530728927 1 roznica 0.380907516177765 1 roznica 0.380760895277698 1 roznica 0.380605919023087 1 roznica 0.380442849444666 1 roznica 0.380271958077603 1 roznica 0.380093524450978 1 roznica 0.379907834614536 1 roznica 0.379715179755967 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 ARG 80 86 THR 41 LEU 220 87 THR 41 LEU 221 88 ALA 42 ARG 80 89 GLU 43 ASN 45 90 GLU 43 PRO 79 91 ASP 44 GLN 46 92 ASP 44 PRO 77 93 ASP 44 ALA 78 94 ASP 44 PRO 79 95 ASN 45 SER 47 96 ASN 45 PRO 77 97 GLN 46 ALA 48 98 SER 47 ASP 73 99 SER 47 GLY 74 100 ALA 48 ASN 71 101 ALA 48 LEU 72 102 ALA 48 ASP 73 103 ALA 48 THR 223 104 VAL 49 PHE 70 105 VAL 49 ASN 71 106 VAL 49 LEU 222 107 VAL 49 THR 223 108 SER 50 GLN 69 109 SER 50 PHE 70 110 SER 50 ASN 71 111 ILE 51 GLY 68 112 ILE 51 GLN 69 113 ILE 51 PHE 70 114 HIS 52 SER 66 115 HIS 52 LEU 67 116 HIS 52 GLY 68 117 HIS 52 GLN 69 118 VAL 53 LYS 65 119 VAL 53 SER 66 120 VAL 53 LEU 67 121 LEU 54 ASN 64 122 LEU 54 LYS 65 123 LEU 54 SER 66 124 GLN 55 ASN 64 125 GLY 56 ARG 58 126 GLU 57 LYS 59 127 ARG 58 ARG 60 128 LYS 59 ALA 61 129 ARG 60 ALA 62 130 ARG 60 ASP 63 131 ALA 61 ASP 63 132 ALA 62 ASN 64 133 LYS 65 LEU 67 134 SER 66 GLY 68 135 ILE 75 PRO 77 136 ALA 78 ARG 80 137 PRO 79 GLY 81 138 ARG 80 MET 82 139 GLY 81 PRO 83 140 ILE 85 ALA 101 141 ILE 85 LYS 102 142 GLU 86 SER 100 143 GLU 86 ALA 101 144 VAL 87 VAL 99 145 VAL 87 SER 100 146 THR 88 HIS 98 147 THR 88 VAL 99 148 PHE 89 LEU 97 149 PHE 89 HIS 98 150 ASP 90 ILE 96 151 ASP 90 LEU 97 152 ILE 91 ALA 93 153 ILE 91 ASP 94 154 ILE 91 GLY 95 155 ILE 91 ILE 96 156 ILE 91 LEU 97 157 ASP 92 ASP 94 158 ASP 92 GLY 95 159 ALA 93 GLY 95 160 GLY 95 LYS 115 161 ILE 96 THR 113 162 ILE 96 ILE 114 163 ILE 96 LYS 115 164 LEU 97 ILE 112 165 LEU 97 THR 113 166 HIS 98 LYS 111 167 HIS 98 ILE 112 168 HIS 98 THR 113 169 VAL 99 GLN 110 170 VAL 99 LYS 111 171 SER 100 GLU 109 172 SER 100 GLN 110 173 ALA 101 LYS 108 174 ALA 101 GLU 109 175 LYS 102 LYS 104 176 LYS 102 SER 106 177 LYS 102 GLY 107 178 LYS 102 LYS 108 179 ASP 103 ASN 105 180 ASP 103 SER 106 181 LYS 104 SER 106 182 ASN 105 GLY 107 183 ILE 114 ALA 116 184 LYS 115 SER 117 185 ALA 116 SER 118 186 LEU 120 GLU 122 187 LEU 120 ASP 123 188 LEU 120 GLU 124 189 ASN 121 ASP 123 190 ASN 121 GLU 124 191 ASN 121 ILE 125 192 GLU 122 GLU 124 193 GLU 122 ILE 125 194 GLU 122 GLN 126 195 ASP 123 ILE 125 196 ASP 123 GLN 126 197 ASP 123 LYS 127 198 GLU 124 GLN 126 199 GLU 124 LYS 127 200 ILE 125 LYS 127 201 ILE 125 MET 128 202 GLN 126 MET 128 203 GLN 126 VAL 129 204 GLN 126 ARG 130 205 LYS 127 VAL 129 206 LYS 127 ARG 130 207 LYS 127 ASP 131 208 MET 128 ARG 130 209 MET 128 ASP 131 210 MET 128 ALA 132 211 VAL 129 ASP 131 212 VAL 129 ALA 132 213 ARG 130 ALA 132 214 ARG 130 GLU 133 215 ASP 131 GLU 133 216 ASP 131 ALA 134 217 ASP 131 ASN 135 218 ALA 132 ALA 134 219 ALA 132 ASN 135 220 GLU 133 ASN 135 221 ALA 134 ALA 136 222 ASN 135 GLU 137 223 ASN 135 ALA 138 224 ALA 136 ALA 138 225 ALA 136 ASP 139 226 GLU 137 ASP 139 227 GLU 137 ARG 140 228 GLU 137 LYS 141 229 ALA 138 ARG 140 230 ALA 138 LYS 141 231 ALA 138 PHE 142 232 ASP 139 LYS 141 233 ASP 139 PHE 142 234 ASP 139 GLU 143 235 ARG 140 PHE 142 236 ARG 140 GLU 143 237 ARG 140 GLU 144 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 173 300 LEU 170 ASP 174 301 PRO 171 ASP 173 302 PRO 171 ASP 174 303 PRO 171 LYS 175 304 ALA 172 ASP 174 305 ALA 172 LYS 175 306 ASP 173 LYS 175 307 ASP 173 THR 176 308 ASP 174 THR 176 309 ASP 174 ALA 177 310 LYS 175 ALA 177 311 LYS 175 ILE 178 312 THR 176 ILE 178 313 THR 176 GLU 179 314 ALA 177 GLU 179 315 ALA 177 SER 180 316 ALA 177 ALA 181 317 ILE 178 SER 180 318 ILE 178 ALA 181 319 ILE 178 LEU 182 320 GLU 179 ALA 181 321 GLU 179 LEU 182 322 SER 180 LEU 182 323 SER 180 THR 183 324 ALA 181 THR 183 325 ALA 181 ALA 184 326 ALA 181 LEU 185 327 LEU 182 ALA 184 328 LEU 182 LEU 185 329 THR 183 LEU 185 330 THR 183 GLU 186 331 THR 183 THR 187 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 LYS 194 ALA 196 348 LYS 194 ILE 197 349 LYS 194 GLU 198 350 ALA 195 ILE 197 351 ALA 195 GLU 198 352 ALA 195 ALA 199 353 ALA 196 GLU 198 354 ALA 196 ALA 199 355 ALA 196 LYS 200 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 ILE 197 MET 201 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLN 202 GLN 206 371 GLU 203 ALA 205 372 GLU 203 GLN 206 373 LEU 204 GLN 206 374 LEU 204 VAL 207 375 ALA 205 VAL 207 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.670485126687 VDW energy between peptide-group centers: -390.012193891566 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.39725 2 VAL 7 ASN 28 -0.53624 3 VAL 7 THR 29 -0.52955 4 PRO 9 LYS 27 -0.38156 5 LEU 10 ALA 26 -0.40649 6 LEU 10 GLN 55 -0.50060 7 LEU 10 GLY 56 -0.31114 8 SER 11 ILE 25 -0.67427 9 SER 11 GLN 55 -0.89381 10 LEU 12 THR 23 -0.47278 11 LEU 12 LEU 24 -0.37267 12 LEU 12 LEU 54 -0.68971 13 GLY 13 MET 21 -0.38086 14 GLY 13 THR 22 -0.48427 15 GLY 13 VAL 53 -0.56082 16 ILE 14 MET 21 -0.44841 17 GLU 15 GLY 19 -0.39991 18 GLU 15 VAL 20 -0.82894 19 THR 16 GLY 18 -1.02754 20 GLY 19 ARG 60 -0.61165 21 VAL 20 LYS 59 -0.42168 22 VAL 20 ARG 60 -0.54754 23 PRO 32 ILE 91 -0.34863 24 THR 33 ASP 90 -0.49168 25 LYS 34 THR 88 -0.30044 26 LYS 34 PHE 89 -0.48669 27 HIS 35 THR 88 -0.45188 28 SER 36 VAL 87 -0.37106 29 PHE 39 ARG 219 -0.67788 30 SER 40 LEU 220 -0.38236 31 THR 41 LEU 220 -0.35457 32 GLU 43 ASN 45 -0.80125 33 GLU 43 PRO 79 -0.55492 34 SER 47 ASP 73 -0.33678 35 SER 47 GLY 74 -0.33710 36 ALA 48 LEU 72 -0.50588 37 VAL 49 THR 223 -0.74977 38 SER 50 PHE 70 -0.85491 39 ILE 51 GLN 69 -1.00975 40 HIS 52 GLY 68 -0.55610 41 VAL 53 SER 66 -0.79831 42 LEU 54 ASN 64 -0.32492 43 LEU 54 LYS 65 -0.52270 44 GLN 55 ASN 64 -0.30355 45 ARG 60 ALA 62 -0.90346 46 ALA 61 ASP 63 -0.97822 47 ILE 85 ALA 101 -0.36169 48 GLU 86 ALA 101 -0.31899 49 PHE 89 HIS 98 -0.39465 50 ASP 90 LEU 97 -0.59432 51 ILE 91 GLY 95 -0.44346 52 ILE 91 ILE 96 -0.46210 53 ASP 92 ASP 94 -0.83815 54 GLY 95 LYS 115 -0.31112 55 ILE 96 ILE 114 -0.36090 56 LEU 97 THR 113 -0.60569 57 HIS 98 ILE 112 -0.62243 58 VAL 99 LYS 111 -0.52090 59 SER 100 GLU 109 -0.34313 60 SER 100 GLN 110 -0.56777 61 ALA 101 LYS 108 -0.30252 62 LYS 102 GLY 107 -0.43273 63 ASP 103 ASN 105 -0.80434 64 LYS 115 SER 117 -0.90400 65 LEU 120 GLU 124 -0.46659 66 ASN 121 ASP 123 -1.02685 67 ASN 121 GLU 124 -0.67128 68 GLU 122 GLU 124 -1.68318 69 GLU 122 ILE 125 -0.63969 70 ASP 123 ILE 125 -1.15729 71 ASP 123 GLN 126 -0.56909 72 GLU 124 GLN 126 -1.51281 73 GLU 124 LYS 127 -0.67198 74 ILE 125 LYS 127 -1.43373 75 ILE 125 MET 128 -0.36662 76 GLN 126 MET 128 -1.16618 77 GLN 126 VAL 129 -0.61195 78 LYS 127 VAL 129 -1.39930 79 LYS 127 ARG 130 -0.48247 80 MET 128 ARG 130 -0.79136 81 MET 128 ASP 131 -0.45862 82 VAL 129 ASP 131 -1.12866 83 VAL 129 ALA 132 -0.30639 84 ARG 130 ALA 132 -0.58219 85 ASP 131 GLU 133 -1.23928 86 ASP 131 ALA 134 -0.41925 87 ALA 132 ALA 134 -0.86148 88 ALA 132 ASN 135 -0.56437 89 GLU 133 ASN 135 -1.49524 90 ASN 135 GLU 137 -1.25606 91 ASN 135 ALA 138 -0.51404 92 ALA 136 ALA 138 -1.02608 93 ALA 136 ASP 139 -0.48286 94 GLU 137 ASP 139 -1.63765 95 GLU 137 ARG 140 -0.53715 96 ALA 138 ARG 140 -1.09776 97 ALA 138 LYS 141 -0.59184 98 ASP 139 LYS 141 -1.31237 99 ASP 139 PHE 142 -0.44388 100 ARG 140 PHE 142 -0.79011 101 ARG 140 GLU 143 -0.52536 102 LYS 141 GLU 143 -1.52300 103 LYS 141 GLU 144 -0.41766 104 PHE 142 GLU 144 -0.83661 105 PHE 142 LEU 145 -0.36520 106 GLU 143 LEU 145 -1.55386 107 GLU 143 VAL 146 -0.41950 108 GLU 144 VAL 146 -0.75385 109 GLU 144 GLN 147 -0.36959 110 LEU 145 GLN 147 -1.14414 111 LEU 145 THR 148 -0.41382 112 VAL 146 THR 148 -0.76679 113 VAL 146 ARG 149 -0.45238 114 GLN 147 ARG 149 -1.16024 115 GLN 147 ASN 150 -0.39395 116 THR 148 ASN 150 -0.82711 117 THR 148 GLN 151 -0.30118 118 ARG 149 GLN 151 -1.39519 119 ARG 149 GLY 152 -0.46424 120 ASN 150 GLY 152 -1.04967 121 ASN 150 ASP 153 -0.35679 122 GLN 151 ASP 153 -1.08616 123 GLN 151 HIS 154 -0.56463 124 GLY 152 HIS 154 -1.70005 125 GLY 152 LEU 155 -0.80920 126 ASP 153 LEU 155 -1.41467 127 ASP 153 LEU 156 -0.65775 128 HIS 154 LEU 156 -1.19700 129 HIS 154 HIS 157 -0.62264 130 LEU 155 HIS 157 -1.09336 131 LEU 155 SER 158 -0.51352 132 LEU 156 SER 158 -0.92912 133 LEU 156 THR 159 -0.50084 134 HIS 157 THR 159 -0.94331 135 SER 158 ARG 160 -0.54916 136 SER 158 LYS 161 -0.37885 137 THR 159 LYS 161 -1.27570 138 THR 159 GLN 162 -0.35704 139 ARG 160 GLN 162 -0.57918 140 LYS 161 VAL 163 -1.33950 141 LYS 161 GLU 164 -0.49585 142 GLN 162 GLU 164 -0.96033 143 GLN 162 GLU 165 -0.39229 144 VAL 163 GLU 165 -1.23490 145 VAL 163 ALA 166 -0.43036 146 GLU 164 ALA 166 -1.17176 147 ALA 166 ASP 168 -0.88663 148 ALA 166 LYS 169 -0.43553 149 GLY 167 LYS 169 -0.67270 150 PRO 171 ASP 173 -1.31086 151 PRO 171 ASP 174 -0.67749 152 ALA 172 ASP 174 -1.37664 153 ALA 172 LYS 175 -0.49588 154 ASP 173 LYS 175 -0.87489 155 ASP 174 THR 176 -0.83412 156 ASP 174 ALA 177 -0.33127 157 LYS 175 ALA 177 -0.90089 158 LYS 175 ILE 178 -0.41096 159 THR 176 ILE 178 -0.95433 160 THR 176 GLU 179 -0.37906 161 ALA 177 GLU 179 -1.01369 162 ALA 177 SER 180 -0.52217 163 ILE 178 SER 180 -1.39089 164 ILE 178 ALA 181 -0.62133 165 GLU 179 ALA 181 -1.14964 166 GLU 179 LEU 182 -0.45556 167 SER 180 LEU 182 -1.02602 168 SER 180 THR 183 -0.42170 169 ALA 181 THR 183 -1.07823 170 ALA 181 ALA 184 -0.49561 171 LEU 182 ALA 184 -1.19405 172 LEU 182 LEU 185 -0.50984 173 THR 183 LEU 185 -1.15978 174 THR 183 GLU 186 -0.45915 175 ALA 184 GLU 186 -1.19673 176 ALA 184 THR 187 -0.65375 177 LEU 185 THR 187 -1.48219 178 LEU 185 ALA 188 -0.63407 179 GLU 186 ALA 188 -1.17092 180 GLU 186 LEU 189 -0.36817 181 THR 187 LEU 189 -1.01365 182 ALA 188 LYS 190 -0.65551 183 ASP 193 ALA 195 -1.01136 184 ASP 193 ALA 196 -0.39498 185 LYS 194 ALA 196 -1.15805 186 LYS 194 ILE 197 -0.59910 187 ALA 195 ILE 197 -1.32372 188 ALA 195 GLU 198 -0.82862 189 ALA 196 GLU 198 -1.44290 190 ALA 196 ALA 199 -0.56050 191 ILE 197 ALA 199 -1.00126 192 ILE 197 LYS 200 -0.52018 193 GLU 198 LYS 200 -1.18275 194 GLU 198 MET 201 -0.38438 195 ALA 199 MET 201 -0.83182 196 ALA 199 GLN 202 -0.38084 197 LYS 200 GLN 202 -1.47718 198 LYS 200 GLU 203 -0.53612 199 MET 201 GLU 203 -1.23856 200 MET 201 LEU 204 -0.60411 201 GLN 202 LEU 204 -1.67089 202 GLN 202 ALA 205 -0.86756 203 GLU 203 ALA 205 -1.45322 204 GLU 203 GLN 206 -0.38787 205 LEU 204 GLN 206 -0.88321 206 LEU 204 VAL 207 -0.32549 207 ALA 205 VAL 207 -0.60158 208 SER 208 LYS 210 -1.03453 209 SER 208 LEU 211 -0.46139 210 GLN 209 LEU 211 -1.00699 211 GLN 209 MET 212 -0.41146 212 LYS 210 MET 212 -1.20136 213 LYS 210 GLU 213 -0.52615 214 LEU 211 GLU 213 -1.39144 215 LEU 211 ILE 214 -0.82520 216 MET 212 ILE 214 -1.49096 217 MET 212 ALA 215 -0.59739 218 GLU 213 ALA 215 -0.91961 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.39725 2 VAL 7 ASN 28 -0.53624 3 PRO 9 LYS 27 -0.38156 4 LEU 10 ALA 26 -0.40649 5 LEU 10 GLY 56 -0.31114 6 SER 11 ILE 25 -0.67427 7 SER 11 GLN 55 -0.89381 8 LEU 12 THR 23 -0.47278 9 LEU 12 LEU 54 -0.68971 10 GLY 13 THR 22 -0.48427 11 GLY 13 VAL 53 -0.56082 12 ILE 14 MET 21 -0.44841 13 GLU 15 VAL 20 -0.82894 14 THR 16 GLY 18 -1.02754 15 GLY 19 ARG 60 -0.61165 16 VAL 20 LYS 59 -0.42168 17 PRO 32 ILE 91 -0.34863 18 THR 33 ASP 90 -0.49168 19 LYS 34 PHE 89 -0.48669 20 HIS 35 THR 88 -0.45188 21 SER 36 VAL 87 -0.37106 22 PHE 39 ARG 219 -0.67788 23 SER 40 LEU 220 -0.38236 24 GLU 43 ASN 45 -0.80125 25 GLU 43 PRO 79 -0.55492 26 SER 47 GLY 74 -0.33710 27 ALA 48 LEU 72 -0.50588 28 VAL 49 THR 223 -0.74977 29 SER 50 PHE 70 -0.85491 30 ILE 51 GLN 69 -1.00975 31 HIS 52 GLY 68 -0.55610 32 VAL 53 SER 66 -0.79831 33 LEU 54 LYS 65 -0.52270 34 GLN 55 ASN 64 -0.30355 35 ARG 60 ALA 62 -0.90346 36 ALA 61 ASP 63 -0.97822 37 ILE 85 ALA 101 -0.36169 38 PHE 89 HIS 98 -0.39465 39 ASP 90 LEU 97 -0.59432 40 ILE 91 ILE 96 -0.46210 41 ASP 92 ASP 94 -0.83815 42 GLY 95 LYS 115 -0.31112 43 ILE 96 ILE 114 -0.36090 44 LEU 97 THR 113 -0.60569 45 HIS 98 ILE 112 -0.62243 46 VAL 99 LYS 111 -0.52090 47 SER 100 GLN 110 -0.56777 48 ALA 101 LYS 108 -0.30252 49 LYS 102 GLY 107 -0.43273 50 ASP 103 ASN 105 -0.80434 51 LYS 115 SER 117 -0.90400 52 LEU 120 GLU 124 -0.46659 53 ASN 121 ASP 123 -1.02685 54 ASN 121 GLU 124 -0.67128 55 GLU 122 GLU 124 -1.68318 56 GLU 122 ILE 125 -0.63969 57 ASP 123 ILE 125 -1.15729 58 ASP 123 GLN 126 -0.56909 59 GLU 124 GLN 126 -1.51281 60 GLU 124 LYS 127 -0.67198 61 ILE 125 LYS 127 -1.43373 62 ILE 125 MET 128 -0.36662 63 GLN 126 MET 128 -1.16618 64 GLN 126 VAL 129 -0.61195 65 LYS 127 VAL 129 -1.39930 66 LYS 127 ARG 130 -0.48247 67 MET 128 ARG 130 -0.79136 68 MET 128 ASP 131 -0.45862 69 VAL 129 ASP 131 -1.12866 70 VAL 129 ALA 132 -0.30639 71 ARG 130 ALA 132 -0.58219 72 ASP 131 GLU 133 -1.23928 73 ASP 131 ALA 134 -0.41925 74 ALA 132 ALA 134 -0.86148 75 ALA 132 ASN 135 -0.56437 76 GLU 133 ASN 135 -1.49524 77 ASN 135 GLU 137 -1.25606 78 ASN 135 ALA 138 -0.51404 79 ALA 136 ALA 138 -1.02608 80 ALA 136 ASP 139 -0.48286 81 GLU 137 ASP 139 -1.63765 82 GLU 137 ARG 140 -0.53715 83 ALA 138 ARG 140 -1.09776 84 ALA 138 LYS 141 -0.59184 85 ASP 139 LYS 141 -1.31237 86 ASP 139 PHE 142 -0.44388 87 ARG 140 PHE 142 -0.79011 88 ARG 140 GLU 143 -0.52536 89 LYS 141 GLU 143 -1.52300 90 LYS 141 GLU 144 -0.41766 91 PHE 142 GLU 144 -0.83661 92 PHE 142 LEU 145 -0.36520 93 GLU 143 LEU 145 -1.55386 94 GLU 143 VAL 146 -0.41950 95 GLU 144 VAL 146 -0.75385 96 GLU 144 GLN 147 -0.36959 97 LEU 145 GLN 147 -1.14414 98 LEU 145 THR 148 -0.41382 99 VAL 146 THR 148 -0.76679 100 VAL 146 ARG 149 -0.45238 101 GLN 147 ARG 149 -1.16024 102 GLN 147 ASN 150 -0.39395 103 THR 148 ASN 150 -0.82711 104 THR 148 GLN 151 -0.30118 105 ARG 149 GLN 151 -1.39519 106 ARG 149 GLY 152 -0.46424 107 ASN 150 GLY 152 -1.04967 108 ASN 150 ASP 153 -0.35679 109 GLN 151 ASP 153 -1.08616 110 GLN 151 HIS 154 -0.56463 111 GLY 152 HIS 154 -1.70005 112 GLY 152 LEU 155 -0.80920 113 ASP 153 LEU 155 -1.41467 114 ASP 153 LEU 156 -0.65775 115 HIS 154 LEU 156 -1.19700 116 HIS 154 HIS 157 -0.62264 117 LEU 155 HIS 157 -1.09336 118 LEU 155 SER 158 -0.51352 119 LEU 156 SER 158 -0.92912 120 LEU 156 THR 159 -0.50084 121 HIS 157 THR 159 -0.94331 122 SER 158 ARG 160 -0.54916 123 SER 158 LYS 161 -0.37885 124 THR 159 LYS 161 -1.27570 125 THR 159 GLN 162 -0.35704 126 ARG 160 GLN 162 -0.57918 127 LYS 161 VAL 163 -1.33950 128 LYS 161 GLU 164 -0.49585 129 GLN 162 GLU 164 -0.96033 130 GLN 162 GLU 165 -0.39229 131 VAL 163 GLU 165 -1.23490 132 VAL 163 ALA 166 -0.43036 133 GLU 164 ALA 166 -1.17176 134 ALA 166 ASP 168 -0.88663 135 ALA 166 LYS 169 -0.43553 136 GLY 167 LYS 169 -0.67270 137 PRO 171 ASP 173 -1.31086 138 PRO 171 ASP 174 -0.67749 139 ALA 172 ASP 174 -1.37664 140 ALA 172 LYS 175 -0.49588 141 ASP 173 LYS 175 -0.87489 142 ASP 174 THR 176 -0.83412 143 ASP 174 ALA 177 -0.33127 144 LYS 175 ALA 177 -0.90089 145 LYS 175 ILE 178 -0.41096 146 THR 176 ILE 178 -0.95433 147 THR 176 GLU 179 -0.37906 148 ALA 177 GLU 179 -1.01369 149 ALA 177 SER 180 -0.52217 150 ILE 178 SER 180 -1.39089 151 ILE 178 ALA 181 -0.62133 152 GLU 179 ALA 181 -1.14964 153 GLU 179 LEU 182 -0.45556 154 SER 180 LEU 182 -1.02602 155 SER 180 THR 183 -0.42170 156 ALA 181 THR 183 -1.07823 157 ALA 181 ALA 184 -0.49561 158 LEU 182 ALA 184 -1.19405 159 LEU 182 LEU 185 -0.50984 160 THR 183 LEU 185 -1.15978 161 THR 183 GLU 186 -0.45915 162 ALA 184 GLU 186 -1.19673 163 ALA 184 THR 187 -0.65375 164 LEU 185 THR 187 -1.48219 165 LEU 185 ALA 188 -0.63407 166 GLU 186 ALA 188 -1.17092 167 GLU 186 LEU 189 -0.36817 168 THR 187 LEU 189 -1.01365 169 ALA 188 LYS 190 -0.65551 170 ASP 193 ALA 195 -1.01136 171 ASP 193 ALA 196 -0.39498 172 LYS 194 ALA 196 -1.15805 173 LYS 194 ILE 197 -0.59910 174 ALA 195 ILE 197 -1.32372 175 ALA 195 GLU 198 -0.82862 176 ALA 196 GLU 198 -1.44290 177 ALA 196 ALA 199 -0.56050 178 ILE 197 ALA 199 -1.00126 179 ILE 197 LYS 200 -0.52018 180 GLU 198 LYS 200 -1.18275 181 GLU 198 MET 201 -0.38438 182 ALA 199 MET 201 -0.83182 183 ALA 199 GLN 202 -0.38084 184 LYS 200 GLN 202 -1.47718 185 LYS 200 GLU 203 -0.53612 186 MET 201 GLU 203 -1.23856 187 MET 201 LEU 204 -0.60411 188 GLN 202 LEU 204 -1.67089 189 GLN 202 ALA 205 -0.86756 190 GLU 203 ALA 205 -1.45322 191 GLU 203 GLN 206 -0.38787 192 LEU 204 GLN 206 -0.88321 193 LEU 204 VAL 207 -0.32549 194 ALA 205 VAL 207 -0.60158 195 SER 208 LYS 210 -1.03453 196 SER 208 LEU 211 -0.46139 197 GLN 209 LEU 211 -1.00699 198 GLN 209 MET 212 -0.41146 199 LYS 210 MET 212 -1.20136 200 LYS 210 GLU 213 -0.52615 201 LEU 211 GLU 213 -1.39144 202 LEU 211 ILE 214 -0.82520 203 MET 212 ILE 214 -1.49096 204 MET 212 ALA 215 -0.59739 205 GLU 213 ALA 215 -0.91961 Helix 1 121 133 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 134 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.379515782053876 1 roznica 0.379310012191660 1 roznica 0.379098169381504 1 roznica 0.378880553304588 1 roznica 0.378657463192870 1 roznica 0.378429197015385 1 roznica 0.378196050753959 1 roznica 0.377958317782856 1 roznica 0.377716288324010 1 roznica 0.377470248988474 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 ARG 80 86 THR 41 LEU 220 87 THR 41 LEU 221 88 ALA 42 ARG 80 89 GLU 43 ASN 45 90 GLU 43 PRO 79 91 ASP 44 GLN 46 92 ASP 44 PRO 77 93 ASP 44 ALA 78 94 ASP 44 PRO 79 95 ASN 45 SER 47 96 ASN 45 PRO 77 97 GLN 46 ALA 48 98 SER 47 ASP 73 99 SER 47 GLY 74 100 ALA 48 ASN 71 101 ALA 48 LEU 72 102 ALA 48 ASP 73 103 ALA 48 THR 223 104 VAL 49 PHE 70 105 VAL 49 ASN 71 106 VAL 49 LEU 222 107 VAL 49 THR 223 108 SER 50 GLN 69 109 SER 50 PHE 70 110 SER 50 ASN 71 111 ILE 51 GLY 68 112 ILE 51 GLN 69 113 ILE 51 PHE 70 114 HIS 52 SER 66 115 HIS 52 LEU 67 116 HIS 52 GLY 68 117 HIS 52 GLN 69 118 VAL 53 LYS 65 119 VAL 53 SER 66 120 VAL 53 LEU 67 121 LEU 54 ASN 64 122 LEU 54 LYS 65 123 LEU 54 SER 66 124 GLN 55 ASN 64 125 GLY 56 ARG 58 126 GLU 57 LYS 59 127 ARG 58 ARG 60 128 LYS 59 ALA 61 129 ARG 60 ALA 62 130 ARG 60 ASP 63 131 ALA 61 ASP 63 132 ALA 62 ASN 64 133 LYS 65 LEU 67 134 SER 66 GLY 68 135 ILE 75 PRO 77 136 ALA 78 ARG 80 137 PRO 79 GLY 81 138 ARG 80 MET 82 139 GLY 81 PRO 83 140 ILE 85 ALA 101 141 ILE 85 LYS 102 142 GLU 86 SER 100 143 GLU 86 ALA 101 144 VAL 87 VAL 99 145 VAL 87 SER 100 146 THR 88 HIS 98 147 THR 88 VAL 99 148 PHE 89 LEU 97 149 PHE 89 HIS 98 150 ASP 90 ILE 96 151 ASP 90 LEU 97 152 ILE 91 ALA 93 153 ILE 91 ASP 94 154 ILE 91 GLY 95 155 ILE 91 ILE 96 156 ILE 91 LEU 97 157 ASP 92 ASP 94 158 ASP 92 GLY 95 159 ALA 93 GLY 95 160 GLY 95 LYS 115 161 ILE 96 THR 113 162 ILE 96 ILE 114 163 ILE 96 LYS 115 164 LEU 97 ILE 112 165 LEU 97 THR 113 166 HIS 98 LYS 111 167 HIS 98 ILE 112 168 HIS 98 THR 113 169 VAL 99 GLN 110 170 VAL 99 LYS 111 171 SER 100 GLU 109 172 SER 100 GLN 110 173 ALA 101 LYS 108 174 ALA 101 GLU 109 175 LYS 102 LYS 104 176 LYS 102 SER 106 177 LYS 102 GLY 107 178 LYS 102 LYS 108 179 ASP 103 ASN 105 180 ASP 103 SER 106 181 LYS 104 SER 106 182 ASN 105 GLY 107 183 ILE 114 ALA 116 184 LYS 115 SER 117 185 ALA 116 SER 118 186 LEU 120 GLU 122 187 LEU 120 ASP 123 188 LEU 120 GLU 124 189 ASN 121 ASP 123 190 ASN 121 GLU 124 191 ASN 121 ILE 125 192 GLU 122 GLU 124 193 GLU 122 ILE 125 194 GLU 122 GLN 126 195 ASP 123 ILE 125 196 ASP 123 GLN 126 197 ASP 123 LYS 127 198 GLU 124 GLN 126 199 GLU 124 LYS 127 200 ILE 125 LYS 127 201 ILE 125 MET 128 202 GLN 126 MET 128 203 GLN 126 VAL 129 204 GLN 126 ARG 130 205 LYS 127 VAL 129 206 LYS 127 ARG 130 207 LYS 127 ASP 131 208 MET 128 ARG 130 209 MET 128 ASP 131 210 MET 128 ALA 132 211 VAL 129 ASP 131 212 VAL 129 ALA 132 213 ARG 130 ALA 132 214 ARG 130 GLU 133 215 ASP 131 GLU 133 216 ASP 131 ALA 134 217 ASP 131 ASN 135 218 ALA 132 ALA 134 219 ALA 132 ASN 135 220 GLU 133 ASN 135 221 ALA 134 ALA 136 222 ASN 135 GLU 137 223 ASN 135 ALA 138 224 ALA 136 ALA 138 225 ALA 136 ASP 139 226 GLU 137 ASP 139 227 GLU 137 ARG 140 228 GLU 137 LYS 141 229 ALA 138 ARG 140 230 ALA 138 LYS 141 231 ALA 138 PHE 142 232 ASP 139 LYS 141 233 ASP 139 PHE 142 234 ASP 139 GLU 143 235 ARG 140 PHE 142 236 ARG 140 GLU 143 237 ARG 140 GLU 144 238 LYS 141 GLU 143 239 LYS 141 GLU 144 240 PHE 142 GLU 144 241 PHE 142 LEU 145 242 GLU 143 LEU 145 243 GLU 143 VAL 146 244 GLU 144 VAL 146 245 GLU 144 GLN 147 246 LEU 145 GLN 147 247 LEU 145 THR 148 248 LEU 145 ARG 149 249 VAL 146 THR 148 250 VAL 146 ARG 149 251 VAL 146 ASN 150 252 GLN 147 ARG 149 253 GLN 147 ASN 150 254 THR 148 ASN 150 255 THR 148 GLN 151 256 ARG 149 GLN 151 257 ARG 149 GLY 152 258 ASN 150 GLY 152 259 ASN 150 ASP 153 260 GLN 151 ASP 153 261 GLN 151 HIS 154 262 GLN 151 LEU 155 263 GLY 152 HIS 154 264 GLY 152 LEU 155 265 GLY 152 LEU 156 266 ASP 153 LEU 155 267 ASP 153 LEU 156 268 ASP 153 HIS 157 269 HIS 154 LEU 156 270 HIS 154 HIS 157 271 HIS 154 SER 158 272 LEU 155 HIS 157 273 LEU 155 SER 158 274 LEU 155 THR 159 275 LEU 156 SER 158 276 LEU 156 THR 159 277 HIS 157 THR 159 278 HIS 157 ARG 160 279 SER 158 ARG 160 280 SER 158 LYS 161 281 SER 158 GLN 162 282 THR 159 LYS 161 283 THR 159 GLN 162 284 ARG 160 GLN 162 285 ARG 160 VAL 163 286 LYS 161 VAL 163 287 LYS 161 GLU 164 288 GLN 162 GLU 164 289 GLN 162 GLU 165 290 VAL 163 GLU 165 291 VAL 163 ALA 166 292 GLU 164 ALA 166 293 GLU 165 GLY 167 294 ALA 166 ASP 168 295 ALA 166 LYS 169 296 GLY 167 LYS 169 297 ASP 168 LEU 170 298 LEU 170 ALA 172 299 LEU 170 ASP 173 300 LEU 170 ASP 174 301 PRO 171 ASP 173 302 PRO 171 ASP 174 303 PRO 171 LYS 175 304 ALA 172 ASP 174 305 ALA 172 LYS 175 306 ASP 173 LYS 175 307 ASP 173 THR 176 308 ASP 174 THR 176 309 ASP 174 ALA 177 310 LYS 175 ALA 177 311 LYS 175 ILE 178 312 THR 176 ILE 178 313 THR 176 GLU 179 314 ALA 177 GLU 179 315 ALA 177 SER 180 316 ALA 177 ALA 181 317 ILE 178 SER 180 318 ILE 178 ALA 181 319 ILE 178 LEU 182 320 GLU 179 ALA 181 321 GLU 179 LEU 182 322 SER 180 LEU 182 323 SER 180 THR 183 324 ALA 181 THR 183 325 ALA 181 ALA 184 326 ALA 181 LEU 185 327 LEU 182 ALA 184 328 LEU 182 LEU 185 329 THR 183 LEU 185 330 THR 183 GLU 186 331 THR 183 THR 187 332 ALA 184 GLU 186 333 ALA 184 THR 187 334 ALA 184 ALA 188 335 LEU 185 THR 187 336 LEU 185 ALA 188 337 GLU 186 ALA 188 338 GLU 186 LEU 189 339 THR 187 LEU 189 340 THR 187 LYS 190 341 ALA 188 LYS 190 342 LEU 189 GLY 191 343 GLY 191 ASP 193 344 GLU 192 LYS 194 345 ASP 193 ALA 195 346 ASP 193 ALA 196 347 LYS 194 ALA 196 348 LYS 194 ILE 197 349 LYS 194 GLU 198 350 ALA 195 ILE 197 351 ALA 195 GLU 198 352 ALA 195 ALA 199 353 ALA 196 GLU 198 354 ALA 196 ALA 199 355 ALA 196 LYS 200 356 ILE 197 ALA 199 357 ILE 197 LYS 200 358 ILE 197 MET 201 359 GLU 198 LYS 200 360 GLU 198 MET 201 361 ALA 199 MET 201 362 ALA 199 GLN 202 363 LYS 200 GLN 202 364 LYS 200 GLU 203 365 MET 201 GLU 203 366 MET 201 LEU 204 367 MET 201 ALA 205 368 GLN 202 LEU 204 369 GLN 202 ALA 205 370 GLN 202 GLN 206 371 GLU 203 ALA 205 372 GLU 203 GLN 206 373 LEU 204 GLN 206 374 LEU 204 VAL 207 375 ALA 205 VAL 207 376 GLN 206 SER 208 377 VAL 207 GLN 209 378 SER 208 LYS 210 379 SER 208 LEU 211 380 GLN 209 LEU 211 381 GLN 209 MET 212 382 LYS 210 MET 212 383 LYS 210 GLU 213 384 LYS 210 ILE 214 385 LEU 211 GLU 213 386 LEU 211 ILE 214 387 LEU 211 ALA 215 388 MET 212 ILE 214 389 MET 212 ALA 215 390 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.584501646779 VDW energy between peptide-group centers: -390.487969953692 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.39547 2 VAL 7 ASN 28 -0.53170 3 VAL 7 THR 29 -0.52781 4 PRO 9 LYS 27 -0.38239 5 LEU 10 ALA 26 -0.40909 6 LEU 10 GLN 55 -0.50130 7 LEU 10 GLY 56 -0.30966 8 SER 11 ILE 25 -0.66939 9 SER 11 GLN 55 -0.89975 10 LEU 12 THR 23 -0.47366 11 LEU 12 LEU 24 -0.37367 12 LEU 12 LEU 54 -0.69549 13 GLY 13 MET 21 -0.37682 14 GLY 13 THR 22 -0.47885 15 GLY 13 VAL 53 -0.56200 16 ILE 14 MET 21 -0.44392 17 GLU 15 GLY 19 -0.39622 18 GLU 15 VAL 20 -0.82833 19 THR 16 GLY 18 -1.02106 20 GLY 19 ARG 60 -0.61331 21 VAL 20 LYS 59 -0.42023 22 VAL 20 ARG 60 -0.54727 23 PRO 32 ILE 91 -0.35063 24 THR 33 ASP 90 -0.49447 25 LYS 34 THR 88 -0.30081 26 LYS 34 PHE 89 -0.48855 27 HIS 35 THR 88 -0.45303 28 SER 36 VAL 87 -0.36962 29 PHE 39 ARG 219 -0.67363 30 SER 40 LEU 220 -0.38163 31 THR 41 LEU 220 -0.35321 32 GLU 43 ASN 45 -0.80786 33 GLU 43 PRO 79 -0.54050 34 SER 47 ASP 73 -0.33865 35 SER 47 GLY 74 -0.33808 36 ALA 48 LEU 72 -0.50172 37 VAL 49 THR 223 -0.75285 38 SER 50 PHE 70 -0.85676 39 ILE 51 GLN 69 -1.00553 40 HIS 52 GLY 68 -0.55283 41 VAL 53 SER 66 -0.78992 42 LEU 54 ASN 64 -0.32538 43 LEU 54 LYS 65 -0.52196 44 GLN 55 ASN 64 -0.30456 45 ARG 60 ALA 62 -0.90492 46 ALA 61 ASP 63 -0.99099 47 ILE 85 ALA 101 -0.36375 48 GLU 86 ALA 101 -0.32276 49 PHE 89 HIS 98 -0.39437 50 ASP 90 LEU 97 -0.59320 51 ILE 91 GLY 95 -0.44135 52 ILE 91 ILE 96 -0.46247 53 ASP 92 ASP 94 -0.83621 54 GLY 95 LYS 115 -0.31629 55 ILE 96 ILE 114 -0.36165 56 LEU 97 THR 113 -0.60534 57 HIS 98 ILE 112 -0.62678 58 VAL 99 LYS 111 -0.52268 59 SER 100 GLU 109 -0.34265 60 SER 100 GLN 110 -0.56308 61 LYS 102 GLY 107 -0.42745 62 ASP 103 ASN 105 -0.79545 63 LYS 115 SER 117 -0.89694 64 LEU 120 GLU 124 -0.46598 65 ASN 121 ASP 123 -1.02874 66 ASN 121 GLU 124 -0.65224 67 GLU 122 GLU 124 -1.61387 68 GLU 122 ILE 125 -0.63569 69 ASP 123 ILE 125 -1.17906 70 ASP 123 GLN 126 -0.57541 71 GLU 124 GLN 126 -1.52908 72 GLU 124 LYS 127 -0.66917 73 ILE 125 LYS 127 -1.39746 74 ILE 125 MET 128 -0.36393 75 GLN 126 MET 128 -1.15357 76 GLN 126 VAL 129 -0.60796 77 LYS 127 VAL 129 -1.42286 78 LYS 127 ARG 130 -0.48887 79 MET 128 ARG 130 -0.80062 80 MET 128 ASP 131 -0.45840 81 VAL 129 ASP 131 -1.11885 82 VAL 129 ALA 132 -0.30637 83 ARG 130 ALA 132 -0.58610 84 ASP 131 GLU 133 -1.27215 85 ASP 131 ALA 134 -0.42506 86 ALA 132 ALA 134 -0.86926 87 ALA 132 ASN 135 -0.55361 88 GLU 133 ASN 135 -1.44376 89 ASN 135 GLU 137 -1.27991 90 ASN 135 ALA 138 -0.52283 91 ALA 136 ALA 138 -1.03313 92 ALA 136 ASP 139 -0.47989 93 GLU 137 ASP 139 -1.57835 94 GLU 137 ARG 140 -0.52759 95 ALA 138 ARG 140 -1.10538 96 ALA 138 LYS 141 -0.59351 97 ASP 139 LYS 141 -1.32289 98 ASP 139 PHE 142 -0.45206 99 ARG 140 PHE 142 -0.80290 100 ARG 140 GLU 143 -0.53082 101 LYS 141 GLU 143 -1.54113 102 LYS 141 GLU 144 -0.41765 103 PHE 142 GLU 144 -0.83263 104 PHE 142 LEU 145 -0.36147 105 GLU 143 LEU 145 -1.52964 106 GLU 143 VAL 146 -0.41528 107 GLU 144 VAL 146 -0.75274 108 GLU 144 GLN 147 -0.36906 109 LEU 145 GLN 147 -1.14175 110 LEU 145 THR 148 -0.41575 111 VAL 146 THR 148 -0.76440 112 VAL 146 ARG 149 -0.45307 113 GLN 147 ARG 149 -1.16154 114 GLN 147 ASN 150 -0.39418 115 THR 148 ASN 150 -0.82343 116 THR 148 GLN 151 -0.30087 117 ARG 149 GLN 151 -1.38355 118 ARG 149 GLY 152 -0.46067 119 ASN 150 GLY 152 -1.04324 120 ASN 150 ASP 153 -0.35862 121 GLN 151 ASP 153 -1.09321 122 GLN 151 HIS 154 -0.56801 123 GLY 152 HIS 154 -1.70882 124 GLY 152 LEU 155 -0.81054 125 ASP 153 LEU 155 -1.40620 126 ASP 153 LEU 156 -0.65836 127 HIS 154 LEU 156 -1.20066 128 HIS 154 HIS 157 -0.62396 129 LEU 155 HIS 157 -1.09610 130 LEU 155 SER 158 -0.51269 131 LEU 156 SER 158 -0.92296 132 LEU 156 THR 159 -0.49390 133 HIS 157 THR 159 -0.93524 134 SER 158 ARG 160 -0.55519 135 SER 158 LYS 161 -0.38457 136 THR 159 LYS 161 -1.29091 137 THR 159 GLN 162 -0.35923 138 ARG 160 GLN 162 -0.57926 139 LYS 161 VAL 163 -1.30270 140 LYS 161 GLU 164 -0.49390 141 GLN 162 GLU 164 -0.97740 142 GLN 162 GLU 165 -0.39862 143 VAL 163 GLU 165 -1.25186 144 VAL 163 ALA 166 -0.43359 145 GLU 164 ALA 166 -1.16699 146 ALA 166 ASP 168 -0.88201 147 ALA 166 LYS 169 -0.43317 148 GLY 167 LYS 169 -0.67274 149 PRO 171 ASP 173 -1.30742 150 PRO 171 ASP 174 -0.68030 151 ALA 172 ASP 174 -1.37894 152 ALA 172 LYS 175 -0.49809 153 ASP 173 LYS 175 -0.87501 154 ASP 174 THR 176 -0.82966 155 ASP 174 ALA 177 -0.33244 156 LYS 175 ALA 177 -0.90598 157 LYS 175 ILE 178 -0.41212 158 THR 176 ILE 178 -0.95763 159 THR 176 GLU 179 -0.37738 160 ALA 177 GLU 179 -1.00580 161 ALA 177 SER 180 -0.51338 162 ILE 178 SER 180 -1.38055 163 ILE 178 ALA 181 -0.61644 164 GLU 179 ALA 181 -1.15532 165 GLU 179 LEU 182 -0.45690 166 SER 180 LEU 182 -1.02918 167 SER 180 THR 183 -0.42306 168 ALA 181 THR 183 -1.08113 169 ALA 181 ALA 184 -0.49695 170 LEU 182 ALA 184 -1.18812 171 LEU 182 LEU 185 -0.51247 172 THR 183 LEU 185 -1.16938 173 THR 183 GLU 186 -0.46180 174 ALA 184 GLU 186 -1.19283 175 ALA 184 THR 187 -0.65909 176 LEU 185 THR 187 -1.48546 177 LEU 185 ALA 188 -0.63635 178 GLU 186 ALA 188 -1.17532 179 GLU 186 LEU 189 -0.37042 180 THR 187 LEU 189 -1.01601 181 ALA 188 LYS 190 -0.65388 182 ASP 193 ALA 195 -1.00239 183 ASP 193 ALA 196 -0.39433 184 LYS 194 ALA 196 -1.17458 185 LYS 194 ILE 197 -0.60182 186 ALA 195 ILE 197 -1.31519 187 ALA 195 GLU 198 -0.82670 188 ALA 196 GLU 198 -1.45451 189 ALA 196 ALA 199 -0.56286 190 ILE 197 ALA 199 -0.99909 191 ILE 197 LYS 200 -0.52460 192 GLU 198 LYS 200 -1.20337 193 GLU 198 MET 201 -0.38710 194 ALA 199 MET 201 -0.83160 195 ALA 199 GLN 202 -0.38159 196 LYS 200 GLN 202 -1.46530 197 LYS 200 GLU 203 -0.53233 198 MET 201 GLU 203 -1.23778 199 MET 201 LEU 204 -0.60243 200 GLN 202 LEU 204 -1.66907 201 GLN 202 ALA 205 -0.86636 202 GLU 203 ALA 205 -1.46405 203 GLU 203 GLN 206 -0.38676 204 LEU 204 GLN 206 -0.88450 205 LEU 204 VAL 207 -0.32464 206 ALA 205 VAL 207 -0.59759 207 SER 208 LYS 210 -1.04279 208 SER 208 LEU 211 -0.46553 209 GLN 209 LEU 211 -1.00954 210 GLN 209 MET 212 -0.41301 211 LYS 210 MET 212 -1.18934 212 LYS 210 GLU 213 -0.52246 213 LEU 211 GLU 213 -1.38207 214 LEU 211 ILE 214 -0.82722 215 MET 212 ILE 214 -1.49306 216 MET 212 ALA 215 -0.60008 217 GLU 213 ALA 215 -0.92286 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.39547 2 VAL 7 ASN 28 -0.53170 3 PRO 9 LYS 27 -0.38239 4 LEU 10 ALA 26 -0.40909 5 LEU 10 GLY 56 -0.30966 6 SER 11 ILE 25 -0.66939 7 SER 11 GLN 55 -0.89975 8 LEU 12 THR 23 -0.47366 9 LEU 12 LEU 54 -0.69549 10 GLY 13 THR 22 -0.47885 11 GLY 13 VAL 53 -0.56200 12 ILE 14 MET 21 -0.44392 13 GLU 15 VAL 20 -0.82833 14 THR 16 GLY 18 -1.02106 15 GLY 19 ARG 60 -0.61331 16 VAL 20 LYS 59 -0.42023 17 PRO 32 ILE 91 -0.35063 18 THR 33 ASP 90 -0.49447 19 LYS 34 PHE 89 -0.48855 20 HIS 35 THR 88 -0.45303 21 SER 36 VAL 87 -0.36962 22 PHE 39 ARG 219 -0.67363 23 SER 40 LEU 220 -0.38163 24 GLU 43 ASN 45 -0.80786 25 GLU 43 PRO 79 -0.54050 26 SER 47 ASP 73 -0.33865 27 ALA 48 LEU 72 -0.50172 28 VAL 49 THR 223 -0.75285 29 SER 50 PHE 70 -0.85676 30 ILE 51 GLN 69 -1.00553 31 HIS 52 GLY 68 -0.55283 32 VAL 53 SER 66 -0.78992 33 LEU 54 LYS 65 -0.52196 34 GLN 55 ASN 64 -0.30456 35 ARG 60 ALA 62 -0.90492 36 ALA 61 ASP 63 -0.99099 37 ILE 85 ALA 101 -0.36375 38 PHE 89 HIS 98 -0.39437 39 ASP 90 LEU 97 -0.59320 40 ILE 91 ILE 96 -0.46247 41 ASP 92 ASP 94 -0.83621 42 GLY 95 LYS 115 -0.31629 43 ILE 96 ILE 114 -0.36165 44 LEU 97 THR 113 -0.60534 45 HIS 98 ILE 112 -0.62678 46 VAL 99 LYS 111 -0.52268 47 SER 100 GLN 110 -0.56308 48 LYS 102 GLY 107 -0.42745 49 ASP 103 ASN 105 -0.79545 50 LYS 115 SER 117 -0.89694 51 LEU 120 GLU 124 -0.46598 52 ASN 121 ASP 123 -1.02874 53 ASN 121 GLU 124 -0.65224 54 GLU 122 GLU 124 -1.61387 55 GLU 122 ILE 125 -0.63569 56 ASP 123 ILE 125 -1.17906 57 ASP 123 GLN 126 -0.57541 58 GLU 124 GLN 126 -1.52908 59 GLU 124 LYS 127 -0.66917 60 ILE 125 LYS 127 -1.39746 61 ILE 125 MET 128 -0.36393 62 GLN 126 MET 128 -1.15357 63 GLN 126 VAL 129 -0.60796 64 LYS 127 VAL 129 -1.42286 65 LYS 127 ARG 130 -0.48887 66 MET 128 ARG 130 -0.80062 67 MET 128 ASP 131 -0.45840 68 VAL 129 ASP 131 -1.11885 69 VAL 129 ALA 132 -0.30637 70 ARG 130 ALA 132 -0.58610 71 ASP 131 GLU 133 -1.27215 72 ASP 131 ALA 134 -0.42506 73 ALA 132 ALA 134 -0.86926 74 ALA 132 ASN 135 -0.55361 75 GLU 133 ASN 135 -1.44376 76 ASN 135 GLU 137 -1.27991 77 ASN 135 ALA 138 -0.52283 78 ALA 136 ALA 138 -1.03313 79 ALA 136 ASP 139 -0.47989 80 GLU 137 ASP 139 -1.57835 81 GLU 137 ARG 140 -0.52759 82 ALA 138 ARG 140 -1.10538 83 ALA 138 LYS 141 -0.59351 84 ASP 139 LYS 141 -1.32289 85 ASP 139 PHE 142 -0.45206 86 ARG 140 PHE 142 -0.80290 87 ARG 140 GLU 143 -0.53082 88 LYS 141 GLU 143 -1.54113 89 LYS 141 GLU 144 -0.41765 90 PHE 142 GLU 144 -0.83263 91 PHE 142 LEU 145 -0.36147 92 GLU 143 LEU 145 -1.52964 93 GLU 143 VAL 146 -0.41528 94 GLU 144 VAL 146 -0.75274 95 GLU 144 GLN 147 -0.36906 96 LEU 145 GLN 147 -1.14175 97 LEU 145 THR 148 -0.41575 98 VAL 146 THR 148 -0.76440 99 VAL 146 ARG 149 -0.45307 100 GLN 147 ARG 149 -1.16154 101 GLN 147 ASN 150 -0.39418 102 THR 148 ASN 150 -0.82343 103 THR 148 GLN 151 -0.30087 104 ARG 149 GLN 151 -1.38355 105 ARG 149 GLY 152 -0.46067 106 ASN 150 GLY 152 -1.04324 107 ASN 150 ASP 153 -0.35862 108 GLN 151 ASP 153 -1.09321 109 GLN 151 HIS 154 -0.56801 110 GLY 152 HIS 154 -1.70882 111 GLY 152 LEU 155 -0.81054 112 ASP 153 LEU 155 -1.40620 113 ASP 153 LEU 156 -0.65836 114 HIS 154 LEU 156 -1.20066 115 HIS 154 HIS 157 -0.62396 116 LEU 155 HIS 157 -1.09610 117 LEU 155 SER 158 -0.51269 118 LEU 156 SER 158 -0.92296 119 LEU 156 THR 159 -0.49390 120 HIS 157 THR 159 -0.93524 121 SER 158 ARG 160 -0.55519 122 SER 158 LYS 161 -0.38457 123 THR 159 LYS 161 -1.29091 124 THR 159 GLN 162 -0.35923 125 ARG 160 GLN 162 -0.57926 126 LYS 161 VAL 163 -1.30270 127 LYS 161 GLU 164 -0.49390 128 GLN 162 GLU 164 -0.97740 129 GLN 162 GLU 165 -0.39862 130 VAL 163 GLU 165 -1.25186 131 VAL 163 ALA 166 -0.43359 132 GLU 164 ALA 166 -1.16699 133 ALA 166 ASP 168 -0.88201 134 ALA 166 LYS 169 -0.43317 135 GLY 167 LYS 169 -0.67274 136 PRO 171 ASP 173 -1.30742 137 PRO 171 ASP 174 -0.68030 138 ALA 172 ASP 174 -1.37894 139 ALA 172 LYS 175 -0.49809 140 ASP 173 LYS 175 -0.87501 141 ASP 174 THR 176 -0.82966 142 ASP 174 ALA 177 -0.33244 143 LYS 175 ALA 177 -0.90598 144 LYS 175 ILE 178 -0.41212 145 THR 176 ILE 178 -0.95763 146 THR 176 GLU 179 -0.37738 147 ALA 177 GLU 179 -1.00580 148 ALA 177 SER 180 -0.51338 149 ILE 178 SER 180 -1.38055 150 ILE 178 ALA 181 -0.61644 151 GLU 179 ALA 181 -1.15532 152 GLU 179 LEU 182 -0.45690 153 SER 180 LEU 182 -1.02918 154 SER 180 THR 183 -0.42306 155 ALA 181 THR 183 -1.08113 156 ALA 181 ALA 184 -0.49695 157 LEU 182 ALA 184 -1.18812 158 LEU 182 LEU 185 -0.51247 159 THR 183 LEU 185 -1.16938 160 THR 183 GLU 186 -0.46180 161 ALA 184 GLU 186 -1.19283 162 ALA 184 THR 187 -0.65909 163 LEU 185 THR 187 -1.48546 164 LEU 185 ALA 188 -0.63635 165 GLU 186 ALA 188 -1.17532 166 GLU 186 LEU 189 -0.37042 167 THR 187 LEU 189 -1.01601 168 ALA 188 LYS 190 -0.65388 169 ASP 193 ALA 195 -1.00239 170 ASP 193 ALA 196 -0.39433 171 LYS 194 ALA 196 -1.17458 172 LYS 194 ILE 197 -0.60182 173 ALA 195 ILE 197 -1.31519 174 ALA 195 GLU 198 -0.82670 175 ALA 196 GLU 198 -1.45451 176 ALA 196 ALA 199 -0.56286 177 ILE 197 ALA 199 -0.99909 178 ILE 197 LYS 200 -0.52460 179 GLU 198 LYS 200 -1.20337 180 GLU 198 MET 201 -0.38710 181 ALA 199 MET 201 -0.83160 182 ALA 199 GLN 202 -0.38159 183 LYS 200 GLN 202 -1.46530 184 LYS 200 GLU 203 -0.53233 185 MET 201 GLU 203 -1.23778 186 MET 201 LEU 204 -0.60243 187 GLN 202 LEU 204 -1.66907 188 GLN 202 ALA 205 -0.86636 189 GLU 203 ALA 205 -1.46405 190 GLU 203 GLN 206 -0.38676 191 LEU 204 GLN 206 -0.88450 192 LEU 204 VAL 207 -0.32464 193 ALA 205 VAL 207 -0.59759 194 SER 208 LYS 210 -1.04279 195 SER 208 LEU 211 -0.46553 196 GLN 209 LEU 211 -1.00954 197 GLN 209 MET 212 -0.41301 198 LYS 210 MET 212 -1.18934 199 LYS 210 GLU 213 -0.52246 200 LEU 211 GLU 213 -1.38207 201 LEU 211 ILE 214 -0.82722 202 MET 212 ILE 214 -1.49306 203 MET 212 ALA 215 -0.60008 204 GLU 213 ALA 215 -0.92286 Helix 1 121 133 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 134 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.377220370527222 1 roznica 0.376967043457176 1 roznica 0.376710541598610 1 roznica 0.376451133986302 1 roznica 0.376189084707979 1 roznica 0.375924652809227 1 roznica 0.375658092213244 1 roznica 0.375389651720326 1 roznica 0.375119575011300 1 roznica 0.374848100729167 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 THR 33 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 GLY 95 LYS 115 162 ILE 96 THR 113 163 ILE 96 ILE 114 164 ILE 96 LYS 115 165 LEU 97 ILE 112 166 LEU 97 THR 113 167 HIS 98 LYS 111 168 HIS 98 ILE 112 169 HIS 98 THR 113 170 VAL 99 GLN 110 171 VAL 99 LYS 111 172 SER 100 GLU 109 173 SER 100 GLN 110 174 ALA 101 LYS 108 175 ALA 101 GLU 109 176 LYS 102 LYS 104 177 LYS 102 SER 106 178 LYS 102 GLY 107 179 LYS 102 LYS 108 180 ASP 103 ASN 105 181 ASP 103 SER 106 182 LYS 104 SER 106 183 ASN 105 GLY 107 184 ILE 114 ALA 116 185 LYS 115 SER 117 186 ALA 116 SER 118 187 LEU 120 GLU 122 188 LEU 120 ASP 123 189 LEU 120 GLU 124 190 ASN 121 ASP 123 191 ASN 121 GLU 124 192 ASN 121 ILE 125 193 GLU 122 GLU 124 194 GLU 122 ILE 125 195 GLU 122 GLN 126 196 ASP 123 ILE 125 197 ASP 123 GLN 126 198 ASP 123 LYS 127 199 GLU 124 GLN 126 200 GLU 124 LYS 127 201 ILE 125 LYS 127 202 ILE 125 MET 128 203 GLN 126 MET 128 204 GLN 126 VAL 129 205 GLN 126 ARG 130 206 LYS 127 VAL 129 207 LYS 127 ARG 130 208 LYS 127 ASP 131 209 MET 128 ARG 130 210 MET 128 ASP 131 211 MET 128 ALA 132 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ALA 136 ALA 138 226 ALA 136 ASP 139 227 GLU 137 ASP 139 228 GLU 137 ARG 140 229 GLU 137 LYS 141 230 ALA 138 ARG 140 231 ALA 138 LYS 141 232 ALA 138 PHE 142 233 ASP 139 LYS 141 234 ASP 139 PHE 142 235 ASP 139 GLU 143 236 ARG 140 PHE 142 237 ARG 140 GLU 143 238 ARG 140 GLU 144 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 THR 183 THR 187 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 ILE 197 MET 201 360 GLU 198 LYS 200 361 GLU 198 MET 201 362 ALA 199 MET 201 363 ALA 199 GLN 202 364 LYS 200 GLN 202 365 LYS 200 GLU 203 366 MET 201 GLU 203 367 MET 201 LEU 204 368 MET 201 ALA 205 369 GLN 202 LEU 204 370 GLN 202 ALA 205 371 GLN 202 GLN 206 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.494153743401 VDW energy between peptide-group centers: -390.975296121224 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.39406 2 VAL 7 ASN 28 -0.52687 3 VAL 7 THR 29 -0.52433 4 PRO 9 LYS 27 -0.38265 5 LEU 10 ALA 26 -0.41149 6 LEU 10 GLN 55 -0.50099 7 LEU 10 GLY 56 -0.30799 8 SER 11 ILE 25 -0.66546 9 SER 11 GLN 55 -0.90485 10 LEU 12 THR 23 -0.47419 11 LEU 12 LEU 24 -0.37460 12 LEU 12 LEU 54 -0.70155 13 GLY 13 MET 21 -0.37297 14 GLY 13 THR 22 -0.47409 15 GLY 13 VAL 53 -0.56396 16 ILE 14 MET 21 -0.43948 17 GLU 15 GLY 19 -0.39233 18 GLU 15 VAL 20 -0.83113 19 THR 16 GLY 18 -1.01390 20 GLY 19 ARG 60 -0.61458 21 VAL 20 LYS 59 -0.41848 22 VAL 20 ARG 60 -0.54547 23 PRO 32 ILE 91 -0.35275 24 THR 33 ASP 90 -0.49685 25 LYS 34 THR 88 -0.30108 26 LYS 34 PHE 89 -0.49099 27 HIS 35 THR 88 -0.45515 28 SER 36 VAL 87 -0.36793 29 PHE 39 ARG 219 -0.66829 30 SER 40 LEU 220 -0.38095 31 THR 41 LEU 220 -0.35154 32 GLU 43 ASN 45 -0.81407 33 GLU 43 PRO 79 -0.52288 34 SER 47 ASP 73 -0.34069 35 SER 47 GLY 74 -0.33858 36 ALA 48 LEU 72 -0.49777 37 VAL 49 THR 223 -0.75541 38 SER 50 PHE 70 -0.85906 39 ILE 51 GLN 69 -1.00293 40 HIS 52 GLY 68 -0.54920 41 VAL 53 SER 66 -0.78022 42 LEU 54 ASN 64 -0.32552 43 LEU 54 LYS 65 -0.52167 44 GLN 55 ASN 64 -0.30601 45 ARG 60 ALA 62 -0.90753 46 ALA 61 ASP 63 -1.00039 47 ILE 85 ALA 101 -0.36488 48 GLU 86 ALA 101 -0.32666 49 PHE 89 HIS 98 -0.39399 50 ASP 90 LEU 97 -0.59194 51 ILE 91 GLY 95 -0.43927 52 ILE 91 ILE 96 -0.46263 53 ASP 92 ASP 94 -0.83219 54 GLY 95 LYS 115 -0.32124 55 ILE 96 ILE 114 -0.36260 56 LEU 97 THR 113 -0.60484 57 HIS 98 ILE 112 -0.63167 58 VAL 99 LYS 111 -0.52434 59 SER 100 GLU 109 -0.34126 60 SER 100 GLN 110 -0.55930 61 LYS 102 GLY 107 -0.42237 62 ASP 103 ASN 105 -0.78789 63 LYS 115 SER 117 -0.89005 64 LEU 120 GLU 124 -0.46353 65 ASN 121 ASP 123 -1.02900 66 ASN 121 GLU 124 -0.63150 67 GLU 122 GLU 124 -1.54255 68 GLU 122 ILE 125 -0.63197 69 ASP 123 ILE 125 -1.20632 70 ASP 123 GLN 126 -0.58445 71 GLU 124 GLN 126 -1.55310 72 GLU 124 LYS 127 -0.66696 73 ILE 125 LYS 127 -1.35761 74 ILE 125 MET 128 -0.36086 75 GLN 126 MET 128 -1.13436 76 GLN 126 VAL 129 -0.60177 77 LYS 127 VAL 129 -1.45188 78 LYS 127 ARG 130 -0.49601 79 MET 128 ARG 130 -0.80945 80 MET 128 ASP 131 -0.45850 81 VAL 129 ASP 131 -1.11366 82 VAL 129 ALA 132 -0.30784 83 ARG 130 ALA 132 -0.59255 84 ASP 131 GLU 133 -1.31001 85 ASP 131 ALA 134 -0.43070 86 ALA 132 ALA 134 -0.87604 87 ALA 132 ASN 135 -0.53940 88 GLU 133 ASN 135 -1.38015 89 ASN 135 GLU 137 -1.31349 90 ASN 135 ALA 138 -0.53288 91 ALA 136 ALA 138 -1.03550 92 ALA 136 ASP 139 -0.47570 93 GLU 137 ASP 139 -1.51403 94 GLU 137 ARG 140 -0.51633 95 ALA 138 ARG 140 -1.11428 96 ALA 138 LYS 141 -0.59497 97 ASP 139 LYS 141 -1.33116 98 ASP 139 PHE 142 -0.46279 99 ARG 140 PHE 142 -0.82132 100 ARG 140 GLU 143 -0.53767 101 LYS 141 GLU 143 -1.55736 102 LYS 141 GLU 144 -0.41724 103 PHE 142 GLU 144 -0.82726 104 PHE 142 LEU 145 -0.35729 105 GLU 143 LEU 145 -1.49920 106 GLU 143 VAL 146 -0.41043 107 GLU 144 VAL 146 -0.75280 108 GLU 144 GLN 147 -0.36879 109 LEU 145 GLN 147 -1.13807 110 LEU 145 THR 148 -0.41800 111 VAL 146 THR 148 -0.76314 112 VAL 146 ARG 149 -0.45455 113 GLN 147 ARG 149 -1.16257 114 GLN 147 ASN 150 -0.39485 115 THR 148 ASN 150 -0.82104 116 THR 148 GLN 151 -0.30032 117 ARG 149 GLN 151 -1.36199 118 ARG 149 GLY 152 -0.45617 119 ASN 150 GLY 152 -1.03470 120 ASN 150 ASP 153 -0.36051 121 GLN 151 ASP 153 -1.10294 122 GLN 151 HIS 154 -0.57141 123 GLY 152 HIS 154 -1.70733 124 GLY 152 LEU 155 -0.81137 125 ASP 153 LEU 155 -1.39634 126 ASP 153 LEU 156 -0.65885 127 HIS 154 LEU 156 -1.20437 128 HIS 154 HIS 157 -0.62564 129 LEU 155 HIS 157 -1.09694 130 LEU 155 SER 158 -0.51221 131 LEU 156 SER 158 -0.91779 132 LEU 156 THR 159 -0.48658 133 HIS 157 THR 159 -0.92744 134 SER 158 ARG 160 -0.56263 135 SER 158 LYS 161 -0.39156 136 THR 159 LYS 161 -1.30896 137 THR 159 GLN 162 -0.36173 138 ARG 160 GLN 162 -0.57943 139 LYS 161 VAL 163 -1.26509 140 LYS 161 GLU 164 -0.49115 141 GLN 162 GLU 164 -0.99590 142 GLN 162 GLU 165 -0.40614 143 VAL 163 GLU 165 -1.27204 144 VAL 163 ALA 166 -0.43675 145 GLU 164 ALA 166 -1.15736 146 ALA 166 ASP 168 -0.87869 147 ALA 166 LYS 169 -0.43015 148 GLY 167 LYS 169 -0.66977 149 PRO 171 ASP 173 -1.30540 150 PRO 171 ASP 174 -0.68350 151 ALA 172 ASP 174 -1.38145 152 ALA 172 LYS 175 -0.50044 153 ASP 173 LYS 175 -0.87808 154 ASP 174 THR 176 -0.82355 155 ASP 174 ALA 177 -0.33454 156 LYS 175 ALA 177 -0.91721 157 LYS 175 ILE 178 -0.41415 158 THR 176 ILE 178 -0.95948 159 THR 176 GLU 179 -0.37530 160 ALA 177 GLU 179 -0.99624 161 ALA 177 SER 180 -0.50293 162 ILE 178 SER 180 -1.36524 163 ILE 178 ALA 181 -0.61083 164 GLU 179 ALA 181 -1.16171 165 GLU 179 LEU 182 -0.45865 166 SER 180 LEU 182 -1.03243 167 SER 180 THR 183 -0.42543 168 ALA 181 THR 183 -1.08514 169 ALA 181 ALA 184 -0.49846 170 LEU 182 ALA 184 -1.18170 171 LEU 182 LEU 185 -0.51434 172 THR 183 LEU 185 -1.17378 173 THR 183 GLU 186 -0.46465 174 ALA 184 GLU 186 -1.19282 175 ALA 184 THR 187 -0.66389 176 LEU 185 THR 187 -1.48746 177 LEU 185 ALA 188 -0.63850 178 GLU 186 ALA 188 -1.17983 179 GLU 186 LEU 189 -0.37262 180 THR 187 LEU 189 -1.02141 181 ALA 188 LYS 190 -0.65226 182 ASP 193 ALA 195 -0.99474 183 ASP 193 ALA 196 -0.39411 184 LYS 194 ALA 196 -1.19301 185 LYS 194 ILE 197 -0.60417 186 ALA 195 ILE 197 -1.30457 187 ALA 195 GLU 198 -0.82520 188 ALA 196 GLU 198 -1.46848 189 ALA 196 ALA 199 -0.56631 190 ILE 197 ALA 199 -1.00028 191 ILE 197 LYS 200 -0.52972 192 GLU 198 LYS 200 -1.22374 193 GLU 198 MET 201 -0.39023 194 ALA 199 MET 201 -0.83322 195 ALA 199 GLN 202 -0.38180 196 LYS 200 GLN 202 -1.45387 197 LYS 200 GLU 203 -0.52853 198 MET 201 GLU 203 -1.23524 199 MET 201 LEU 204 -0.60034 200 GLN 202 LEU 204 -1.67133 201 GLN 202 ALA 205 -0.86508 202 GLU 203 ALA 205 -1.47202 203 GLU 203 GLN 206 -0.38573 204 LEU 204 GLN 206 -0.88697 205 LEU 204 VAL 207 -0.32347 206 ALA 205 VAL 207 -0.59348 207 SER 208 LYS 210 -1.05041 208 SER 208 LEU 211 -0.47062 209 GLN 209 LEU 211 -1.01336 210 GLN 209 MET 212 -0.41490 211 LYS 210 MET 212 -1.18029 212 LYS 210 GLU 213 -0.51836 213 LEU 211 GLU 213 -1.36722 214 LEU 211 ILE 214 -0.82828 215 MET 212 ILE 214 -1.49535 216 MET 212 ALA 215 -0.60324 217 GLU 213 ALA 215 -0.92847 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.39406 2 VAL 7 ASN 28 -0.52687 3 PRO 9 LYS 27 -0.38265 4 LEU 10 ALA 26 -0.41149 5 LEU 10 GLY 56 -0.30799 6 SER 11 ILE 25 -0.66546 7 SER 11 GLN 55 -0.90485 8 LEU 12 THR 23 -0.47419 9 LEU 12 LEU 54 -0.70155 10 GLY 13 THR 22 -0.47409 11 GLY 13 VAL 53 -0.56396 12 ILE 14 MET 21 -0.43948 13 GLU 15 VAL 20 -0.83113 14 THR 16 GLY 18 -1.01390 15 GLY 19 ARG 60 -0.61458 16 VAL 20 LYS 59 -0.41848 17 PRO 32 ILE 91 -0.35275 18 THR 33 ASP 90 -0.49685 19 LYS 34 PHE 89 -0.49099 20 HIS 35 THR 88 -0.45515 21 SER 36 VAL 87 -0.36793 22 PHE 39 ARG 219 -0.66829 23 SER 40 LEU 220 -0.38095 24 GLU 43 ASN 45 -0.81407 25 GLU 43 PRO 79 -0.52288 26 SER 47 ASP 73 -0.34069 27 ALA 48 LEU 72 -0.49777 28 VAL 49 THR 223 -0.75541 29 SER 50 PHE 70 -0.85906 30 ILE 51 GLN 69 -1.00293 31 HIS 52 GLY 68 -0.54920 32 VAL 53 SER 66 -0.78022 33 LEU 54 LYS 65 -0.52167 34 GLN 55 ASN 64 -0.30601 35 ARG 60 ALA 62 -0.90753 36 ALA 61 ASP 63 -1.00039 37 ILE 85 ALA 101 -0.36488 38 PHE 89 HIS 98 -0.39399 39 ASP 90 LEU 97 -0.59194 40 ILE 91 ILE 96 -0.46263 41 ASP 92 ASP 94 -0.83219 42 GLY 95 LYS 115 -0.32124 43 ILE 96 ILE 114 -0.36260 44 LEU 97 THR 113 -0.60484 45 HIS 98 ILE 112 -0.63167 46 VAL 99 LYS 111 -0.52434 47 SER 100 GLN 110 -0.55930 48 LYS 102 GLY 107 -0.42237 49 ASP 103 ASN 105 -0.78789 50 LYS 115 SER 117 -0.89005 51 LEU 120 GLU 124 -0.46353 52 ASN 121 ASP 123 -1.02900 53 ASN 121 GLU 124 -0.63150 54 GLU 122 GLU 124 -1.54255 55 GLU 122 ILE 125 -0.63197 56 ASP 123 ILE 125 -1.20632 57 ASP 123 GLN 126 -0.58445 58 GLU 124 GLN 126 -1.55310 59 GLU 124 LYS 127 -0.66696 60 ILE 125 LYS 127 -1.35761 61 ILE 125 MET 128 -0.36086 62 GLN 126 MET 128 -1.13436 63 GLN 126 VAL 129 -0.60177 64 LYS 127 VAL 129 -1.45188 65 LYS 127 ARG 130 -0.49601 66 MET 128 ARG 130 -0.80945 67 MET 128 ASP 131 -0.45850 68 VAL 129 ASP 131 -1.11366 69 VAL 129 ALA 132 -0.30784 70 ARG 130 ALA 132 -0.59255 71 ASP 131 GLU 133 -1.31001 72 ASP 131 ALA 134 -0.43070 73 ALA 132 ALA 134 -0.87604 74 ALA 132 ASN 135 -0.53940 75 GLU 133 ASN 135 -1.38015 76 ASN 135 GLU 137 -1.31349 77 ASN 135 ALA 138 -0.53288 78 ALA 136 ALA 138 -1.03550 79 ALA 136 ASP 139 -0.47570 80 GLU 137 ASP 139 -1.51403 81 GLU 137 ARG 140 -0.51633 82 ALA 138 ARG 140 -1.11428 83 ALA 138 LYS 141 -0.59497 84 ASP 139 LYS 141 -1.33116 85 ASP 139 PHE 142 -0.46279 86 ARG 140 PHE 142 -0.82132 87 ARG 140 GLU 143 -0.53767 88 LYS 141 GLU 143 -1.55736 89 LYS 141 GLU 144 -0.41724 90 PHE 142 GLU 144 -0.82726 91 PHE 142 LEU 145 -0.35729 92 GLU 143 LEU 145 -1.49920 93 GLU 143 VAL 146 -0.41043 94 GLU 144 VAL 146 -0.75280 95 GLU 144 GLN 147 -0.36879 96 LEU 145 GLN 147 -1.13807 97 LEU 145 THR 148 -0.41800 98 VAL 146 THR 148 -0.76314 99 VAL 146 ARG 149 -0.45455 100 GLN 147 ARG 149 -1.16257 101 GLN 147 ASN 150 -0.39485 102 THR 148 ASN 150 -0.82104 103 THR 148 GLN 151 -0.30032 104 ARG 149 GLN 151 -1.36199 105 ARG 149 GLY 152 -0.45617 106 ASN 150 GLY 152 -1.03470 107 ASN 150 ASP 153 -0.36051 108 GLN 151 ASP 153 -1.10294 109 GLN 151 HIS 154 -0.57141 110 GLY 152 HIS 154 -1.70733 111 GLY 152 LEU 155 -0.81137 112 ASP 153 LEU 155 -1.39634 113 ASP 153 LEU 156 -0.65885 114 HIS 154 LEU 156 -1.20437 115 HIS 154 HIS 157 -0.62564 116 LEU 155 HIS 157 -1.09694 117 LEU 155 SER 158 -0.51221 118 LEU 156 SER 158 -0.91779 119 LEU 156 THR 159 -0.48658 120 HIS 157 THR 159 -0.92744 121 SER 158 ARG 160 -0.56263 122 SER 158 LYS 161 -0.39156 123 THR 159 LYS 161 -1.30896 124 THR 159 GLN 162 -0.36173 125 ARG 160 GLN 162 -0.57943 126 LYS 161 VAL 163 -1.26509 127 LYS 161 GLU 164 -0.49115 128 GLN 162 GLU 164 -0.99590 129 GLN 162 GLU 165 -0.40614 130 VAL 163 GLU 165 -1.27204 131 VAL 163 ALA 166 -0.43675 132 GLU 164 ALA 166 -1.15736 133 ALA 166 ASP 168 -0.87869 134 ALA 166 LYS 169 -0.43015 135 GLY 167 LYS 169 -0.66977 136 PRO 171 ASP 173 -1.30540 137 PRO 171 ASP 174 -0.68350 138 ALA 172 ASP 174 -1.38145 139 ALA 172 LYS 175 -0.50044 140 ASP 173 LYS 175 -0.87808 141 ASP 174 THR 176 -0.82355 142 ASP 174 ALA 177 -0.33454 143 LYS 175 ALA 177 -0.91721 144 LYS 175 ILE 178 -0.41415 145 THR 176 ILE 178 -0.95948 146 THR 176 GLU 179 -0.37530 147 ALA 177 GLU 179 -0.99624 148 ALA 177 SER 180 -0.50293 149 ILE 178 SER 180 -1.36524 150 ILE 178 ALA 181 -0.61083 151 GLU 179 ALA 181 -1.16171 152 GLU 179 LEU 182 -0.45865 153 SER 180 LEU 182 -1.03243 154 SER 180 THR 183 -0.42543 155 ALA 181 THR 183 -1.08514 156 ALA 181 ALA 184 -0.49846 157 LEU 182 ALA 184 -1.18170 158 LEU 182 LEU 185 -0.51434 159 THR 183 LEU 185 -1.17378 160 THR 183 GLU 186 -0.46465 161 ALA 184 GLU 186 -1.19282 162 ALA 184 THR 187 -0.66389 163 LEU 185 THR 187 -1.48746 164 LEU 185 ALA 188 -0.63850 165 GLU 186 ALA 188 -1.17983 166 GLU 186 LEU 189 -0.37262 167 THR 187 LEU 189 -1.02141 168 ALA 188 LYS 190 -0.65226 169 ASP 193 ALA 195 -0.99474 170 ASP 193 ALA 196 -0.39411 171 LYS 194 ALA 196 -1.19301 172 LYS 194 ILE 197 -0.60417 173 ALA 195 ILE 197 -1.30457 174 ALA 195 GLU 198 -0.82520 175 ALA 196 GLU 198 -1.46848 176 ALA 196 ALA 199 -0.56631 177 ILE 197 ALA 199 -1.00028 178 ILE 197 LYS 200 -0.52972 179 GLU 198 LYS 200 -1.22374 180 GLU 198 MET 201 -0.39023 181 ALA 199 MET 201 -0.83322 182 ALA 199 GLN 202 -0.38180 183 LYS 200 GLN 202 -1.45387 184 LYS 200 GLU 203 -0.52853 185 MET 201 GLU 203 -1.23524 186 MET 201 LEU 204 -0.60034 187 GLN 202 LEU 204 -1.67133 188 GLN 202 ALA 205 -0.86508 189 GLU 203 ALA 205 -1.47202 190 GLU 203 GLN 206 -0.38573 191 LEU 204 GLN 206 -0.88697 192 LEU 204 VAL 207 -0.32347 193 ALA 205 VAL 207 -0.59348 194 SER 208 LYS 210 -1.05041 195 SER 208 LEU 211 -0.47062 196 GLN 209 LEU 211 -1.01336 197 GLN 209 MET 212 -0.41490 198 LYS 210 MET 212 -1.18029 199 LYS 210 GLU 213 -0.51836 200 LEU 211 GLU 213 -1.36722 201 LEU 211 ILE 214 -0.82828 202 MET 212 ILE 214 -1.49535 203 MET 212 ALA 215 -0.60324 204 GLU 213 ALA 215 -0.92847 Helix 1 121 133 Helix 2 135 160 Helix 3 173 190 Helix 4 193 208 Helix 5 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 134 helix 136 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.374575351046646 1 roznica 0.374301666815906 1 roznica 0.374027272486106 1 roznica 0.373752388175845 1 roznica 0.373477229963684 1 roznica 0.373202010202628 1 roznica 0.372926937879813 1 roznica 0.372652218995279 1 roznica 0.372378056940041 1 roznica 0.372104652877759 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 THR 33 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 ASP 94 ILE 96 162 GLY 95 LYS 115 163 ILE 96 THR 113 164 ILE 96 ILE 114 165 ILE 96 LYS 115 166 LEU 97 ILE 112 167 LEU 97 THR 113 168 HIS 98 LYS 111 169 HIS 98 ILE 112 170 HIS 98 THR 113 171 VAL 99 GLN 110 172 VAL 99 LYS 111 173 SER 100 GLU 109 174 SER 100 GLN 110 175 ALA 101 LYS 108 176 ALA 101 GLU 109 177 LYS 102 LYS 104 178 LYS 102 SER 106 179 LYS 102 GLY 107 180 LYS 102 LYS 108 181 ASP 103 ASN 105 182 ASP 103 SER 106 183 LYS 104 SER 106 184 ASN 105 GLY 107 185 ILE 114 ALA 116 186 LYS 115 SER 117 187 ALA 116 SER 118 188 LEU 120 GLU 122 189 LEU 120 ASP 123 190 LEU 120 GLU 124 191 ASN 121 ASP 123 192 ASN 121 GLU 124 193 ASN 121 ILE 125 194 GLU 122 GLU 124 195 GLU 122 ILE 125 196 GLU 122 GLN 126 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 MET 128 ALA 132 213 VAL 129 ASP 131 214 VAL 129 ALA 132 215 ARG 130 ALA 132 216 ARG 130 GLU 133 217 ASP 131 GLU 133 218 ASP 131 ALA 134 219 ASP 131 ASN 135 220 ALA 132 ALA 134 221 ALA 132 ASN 135 222 GLU 133 ASN 135 223 ALA 134 ALA 136 224 ASN 135 GLU 137 225 ASN 135 ALA 138 226 ASN 135 ASP 139 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 GLU 137 ASP 139 230 GLU 137 ARG 140 231 GLU 137 LYS 141 232 ALA 138 ARG 140 233 ALA 138 LYS 141 234 ALA 138 PHE 142 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ASP 139 GLU 143 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 ARG 140 GLU 144 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 LEU 145 GLN 147 250 LEU 145 THR 148 251 LEU 145 ARG 149 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLN 151 LEU 155 266 GLY 152 HIS 154 267 GLY 152 LEU 155 268 GLY 152 LEU 156 269 ASP 153 LEU 155 270 ASP 153 LEU 156 271 ASP 153 HIS 157 272 HIS 154 LEU 156 273 HIS 154 HIS 157 274 HIS 154 SER 158 275 LEU 155 HIS 157 276 LEU 155 SER 158 277 LEU 155 THR 159 278 LEU 156 SER 158 279 LEU 156 THR 159 280 HIS 157 THR 159 281 HIS 157 ARG 160 282 SER 158 ARG 160 283 SER 158 LYS 161 284 SER 158 GLN 162 285 THR 159 LYS 161 286 THR 159 GLN 162 287 ARG 160 GLN 162 288 ARG 160 VAL 163 289 LYS 161 VAL 163 290 LYS 161 GLU 164 291 GLN 162 GLU 164 292 GLN 162 GLU 165 293 VAL 163 GLU 165 294 VAL 163 ALA 166 295 GLU 164 ALA 166 296 GLU 165 GLY 167 297 ALA 166 ASP 168 298 ALA 166 LYS 169 299 GLY 167 LYS 169 300 ASP 168 LEU 170 301 LEU 170 ALA 172 302 LEU 170 ASP 173 303 LEU 170 ASP 174 304 PRO 171 ASP 173 305 PRO 171 ASP 174 306 PRO 171 LYS 175 307 ALA 172 ASP 174 308 ALA 172 LYS 175 309 ASP 173 LYS 175 310 ASP 173 THR 176 311 ASP 174 THR 176 312 ASP 174 ALA 177 313 LYS 175 ALA 177 314 LYS 175 ILE 178 315 THR 176 ILE 178 316 THR 176 GLU 179 317 ALA 177 GLU 179 318 ALA 177 SER 180 319 ALA 177 ALA 181 320 ILE 178 SER 180 321 ILE 178 ALA 181 322 ILE 178 LEU 182 323 GLU 179 ALA 181 324 GLU 179 LEU 182 325 SER 180 LEU 182 326 SER 180 THR 183 327 ALA 181 THR 183 328 ALA 181 ALA 184 329 ALA 181 LEU 185 330 LEU 182 ALA 184 331 LEU 182 LEU 185 332 THR 183 LEU 185 333 THR 183 GLU 186 334 THR 183 THR 187 335 ALA 184 GLU 186 336 ALA 184 THR 187 337 ALA 184 ALA 188 338 LEU 185 THR 187 339 LEU 185 ALA 188 340 GLU 186 ALA 188 341 GLU 186 LEU 189 342 THR 187 LEU 189 343 THR 187 LYS 190 344 ALA 188 LYS 190 345 LEU 189 GLY 191 346 GLY 191 ASP 193 347 GLU 192 LYS 194 348 ASP 193 ALA 195 349 ASP 193 ALA 196 350 LYS 194 ALA 196 351 LYS 194 ILE 197 352 LYS 194 GLU 198 353 ALA 195 ILE 197 354 ALA 195 GLU 198 355 ALA 195 ALA 199 356 ALA 196 GLU 198 357 ALA 196 ALA 199 358 ALA 196 LYS 200 359 ILE 197 ALA 199 360 ILE 197 LYS 200 361 ILE 197 MET 201 362 GLU 198 LYS 200 363 GLU 198 MET 201 364 ALA 199 MET 201 365 ALA 199 GLN 202 366 LYS 200 GLN 202 367 LYS 200 GLU 203 368 MET 201 GLU 203 369 MET 201 LEU 204 370 MET 201 ALA 205 371 GLN 202 LEU 204 372 GLN 202 ALA 205 373 GLN 202 GLN 206 374 GLU 203 ALA 205 375 GLU 203 GLN 206 376 LEU 204 GLN 206 377 LEU 204 VAL 207 378 ALA 205 VAL 207 379 GLN 206 SER 208 380 VAL 207 GLN 209 381 SER 208 LYS 210 382 SER 208 LEU 211 383 GLN 209 LEU 211 384 GLN 209 MET 212 385 LYS 210 MET 212 386 LYS 210 GLU 213 387 LYS 210 ILE 214 388 LEU 211 GLU 213 389 LEU 211 ILE 214 390 LEU 211 ALA 215 391 MET 212 ILE 214 392 MET 212 ALA 215 393 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.417773039931 VDW energy between peptide-group centers: -391.372600883584 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.39270 2 VAL 7 ASN 28 -0.52226 3 VAL 7 THR 29 -0.51963 4 PRO 9 LYS 27 -0.38255 5 LEU 10 ALA 26 -0.41329 6 LEU 10 GLN 55 -0.49923 7 LEU 10 GLY 56 -0.30629 8 SER 11 ILE 25 -0.66246 9 SER 11 GLN 55 -0.90989 10 LEU 12 THR 23 -0.47431 11 LEU 12 LEU 24 -0.37515 12 LEU 12 LEU 54 -0.70707 13 GLY 13 MET 21 -0.36938 14 GLY 13 THR 22 -0.47056 15 GLY 13 VAL 53 -0.56695 16 ILE 14 MET 21 -0.43548 17 GLU 15 GLY 19 -0.38831 18 GLU 15 VAL 20 -0.83630 19 THR 16 GLY 18 -1.00577 20 GLY 19 ARG 60 -0.61462 21 VAL 20 LYS 59 -0.41654 22 VAL 20 ARG 60 -0.54242 23 PRO 32 ILE 91 -0.35484 24 THR 33 ASP 90 -0.49869 25 LYS 34 THR 88 -0.30126 26 LYS 34 PHE 89 -0.49390 27 HIS 35 THR 88 -0.45796 28 SER 36 VAL 87 -0.36613 29 PHE 39 ARG 219 -0.66221 30 SER 40 LEU 220 -0.38037 31 THR 41 LEU 220 -0.34955 32 GLU 43 ASN 45 -0.82082 33 GLU 43 PRO 79 -0.50426 34 SER 47 ASP 73 -0.34274 35 SER 47 GLY 74 -0.33858 36 ALA 48 LEU 72 -0.49468 37 VAL 49 THR 223 -0.75819 38 SER 50 PHE 70 -0.86206 39 ILE 51 GLN 69 -1.00147 40 HIS 52 GLY 68 -0.54585 41 VAL 53 SER 66 -0.76979 42 LEU 54 ASN 64 -0.32545 43 LEU 54 LYS 65 -0.52120 44 GLN 55 ASN 64 -0.30789 45 ARG 60 ALA 62 -0.91099 46 ALA 61 ASP 63 -1.00591 47 ILE 85 ALA 101 -0.36482 48 GLU 86 ALA 101 -0.33034 49 PHE 89 HIS 98 -0.39333 50 ASP 90 LEU 97 -0.59050 51 ILE 91 GLY 95 -0.43752 52 ILE 91 ILE 96 -0.46260 53 ASP 92 ASP 94 -0.82740 54 GLY 95 LYS 115 -0.32586 55 ILE 96 ILE 114 -0.36358 56 LEU 97 THR 113 -0.60418 57 HIS 98 ILE 112 -0.63651 58 VAL 99 LYS 111 -0.52603 59 SER 100 GLU 109 -0.33938 60 SER 100 GLN 110 -0.55672 61 LYS 102 GLY 107 -0.41752 62 ASP 103 ASN 105 -0.78320 63 LYS 115 SER 117 -0.88430 64 LEU 120 GLU 124 -0.45939 65 ASN 121 ASP 123 -1.02674 66 ASN 121 GLU 124 -0.61157 67 GLU 122 GLU 124 -1.47709 68 GLU 122 ILE 125 -0.62903 69 ASP 123 ILE 125 -1.23687 70 ASP 123 GLN 126 -0.59528 71 GLU 124 GLN 126 -1.58230 72 GLU 124 LYS 127 -0.66577 73 ILE 125 LYS 127 -1.31882 74 ILE 125 MET 128 -0.35752 75 GLN 126 MET 128 -1.10998 76 GLN 126 VAL 129 -0.59346 77 LYS 127 VAL 129 -1.48073 78 LYS 127 ARG 130 -0.50277 79 MET 128 ARG 130 -0.81661 80 MET 128 ASP 131 -0.45929 81 VAL 129 ASP 131 -1.11339 82 VAL 129 ALA 132 -0.31086 83 ARG 130 ALA 132 -0.60132 84 ASP 131 GLU 133 -1.34546 85 ASP 131 ALA 134 -0.43507 86 ALA 132 ALA 134 -0.88034 87 ALA 132 ASN 135 -0.52362 88 GLU 133 ASN 135 -1.31462 89 ASN 135 GLU 137 -1.35034 90 ASN 135 ALA 138 -0.54259 91 ALA 136 ALA 138 -1.03222 92 ALA 136 ASP 139 -0.47068 93 GLU 137 ASP 139 -1.45413 94 GLU 137 ARG 140 -0.50489 95 ALA 138 ARG 140 -1.12283 96 ALA 138 LYS 141 -0.59652 97 ASP 139 LYS 141 -1.33716 98 ASP 139 PHE 142 -0.47517 99 ARG 140 PHE 142 -0.84370 100 ARG 140 GLU 143 -0.54514 101 LYS 141 GLU 143 -1.56891 102 LYS 141 GLU 144 -0.41626 103 PHE 142 GLU 144 -0.82079 104 PHE 142 LEU 145 -0.35281 105 GLU 143 LEU 145 -1.46589 106 GLU 143 VAL 146 -0.40552 107 GLU 144 VAL 146 -0.75470 108 GLU 144 GLN 147 -0.36873 109 LEU 145 GLN 147 -1.13292 110 LEU 145 THR 148 -0.42050 111 VAL 146 THR 148 -0.76436 112 VAL 146 ARG 149 -0.45685 113 GLN 147 ARG 149 -1.16283 114 GLN 147 ASN 150 -0.39578 115 THR 148 ASN 150 -0.82065 116 ARG 149 GLN 151 -1.33295 117 ARG 149 GLY 152 -0.45125 118 ASN 150 GLY 152 -1.02668 119 ASN 150 ASP 153 -0.36253 120 GLN 151 ASP 153 -1.11536 121 GLN 151 HIS 154 -0.57459 122 GLY 152 HIS 154 -1.69620 123 GLY 152 LEU 155 -0.81113 124 ASP 153 LEU 155 -1.38633 125 ASP 153 LEU 156 -0.65944 126 HIS 154 LEU 156 -1.20891 127 HIS 154 HIS 157 -0.62784 128 LEU 155 HIS 157 -1.09627 129 LEU 155 SER 158 -0.51213 130 LEU 156 SER 158 -0.91425 131 LEU 156 THR 159 -0.47940 132 HIS 157 THR 159 -0.92001 133 SER 158 ARG 160 -0.57048 134 SER 158 LYS 161 -0.39900 135 THR 159 LYS 161 -1.32884 136 THR 159 GLN 162 -0.36430 137 ARG 160 GLN 162 -0.57944 138 LYS 161 VAL 163 -1.23189 139 LYS 161 GLU 164 -0.48862 140 GLN 162 GLU 164 -1.01473 141 GLN 162 GLU 165 -0.41431 142 VAL 163 GLU 165 -1.29413 143 VAL 163 ALA 166 -0.43973 144 GLU 164 ALA 166 -1.14215 145 ALA 166 ASP 168 -0.87714 146 ALA 166 LYS 169 -0.42736 147 GLY 167 LYS 169 -0.66483 148 PRO 171 ASP 173 -1.30395 149 PRO 171 ASP 174 -0.68682 150 ALA 172 ASP 174 -1.38625 151 ALA 172 LYS 175 -0.50320 152 ASP 173 LYS 175 -0.88364 153 ASP 174 THR 176 -0.81654 154 ASP 174 ALA 177 -0.33708 155 LYS 175 ALA 177 -0.93209 156 LYS 175 ILE 178 -0.41673 157 THR 176 ILE 178 -0.96069 158 THR 176 GLU 179 -0.37313 159 ALA 177 GLU 179 -0.98659 160 ALA 177 SER 180 -0.49199 161 ILE 178 SER 180 -1.34557 162 ILE 178 ALA 181 -0.60440 163 GLU 179 ALA 181 -1.16675 164 GLU 179 LEU 182 -0.46046 165 SER 180 LEU 182 -1.03504 166 SER 180 THR 183 -0.42868 167 ALA 181 THR 183 -1.08989 168 ALA 181 ALA 184 -0.50025 169 LEU 182 ALA 184 -1.17614 170 LEU 182 LEU 185 -0.51545 171 THR 183 LEU 185 -1.17336 172 THR 183 GLU 186 -0.46777 173 ALA 184 GLU 186 -1.19788 174 ALA 184 THR 187 -0.66802 175 LEU 185 THR 187 -1.48916 176 LEU 185 ALA 188 -0.64043 177 GLU 186 ALA 188 -1.18268 178 GLU 186 LEU 189 -0.37438 179 THR 187 LEU 189 -1.02991 180 ALA 188 LYS 190 -0.65060 181 ASP 193 ALA 195 -0.98899 182 ASP 193 ALA 196 -0.39408 183 LYS 194 ALA 196 -1.20965 184 LYS 194 ILE 197 -0.60580 185 ALA 195 ILE 197 -1.29382 186 ALA 195 GLU 198 -0.82481 187 ALA 196 GLU 198 -1.48306 188 ALA 196 ALA 199 -0.57108 189 ILE 197 ALA 199 -1.00507 190 ILE 197 LYS 200 -0.53492 191 GLU 198 LYS 200 -1.24027 192 GLU 198 MET 201 -0.39337 193 ALA 199 MET 201 -0.83679 194 ALA 199 GLN 202 -0.38147 195 LYS 200 GLN 202 -1.44514 196 LYS 200 GLU 203 -0.52530 197 MET 201 GLU 203 -1.23094 198 MET 201 LEU 204 -0.59812 199 GLN 202 LEU 204 -1.67795 200 GLN 202 ALA 205 -0.86350 201 GLU 203 ALA 205 -1.47367 202 GLU 203 GLN 206 -0.38482 203 LEU 204 GLN 206 -0.89048 204 LEU 204 VAL 207 -0.32164 205 ALA 205 VAL 207 -0.58842 206 SER 208 LYS 210 -1.05778 207 SER 208 LEU 211 -0.47676 208 GLN 209 LEU 211 -1.01806 209 GLN 209 MET 212 -0.41695 210 LYS 210 MET 212 -1.17541 211 LYS 210 GLU 213 -0.51422 212 LEU 211 GLU 213 -1.34923 213 LEU 211 ILE 214 -0.82895 214 MET 212 ILE 214 -1.50016 215 MET 212 ALA 215 -0.60664 216 GLU 213 ALA 215 -0.93555 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.39270 2 VAL 7 ASN 28 -0.52226 3 PRO 9 LYS 27 -0.38255 4 LEU 10 ALA 26 -0.41329 5 LEU 10 GLY 56 -0.30629 6 SER 11 ILE 25 -0.66246 7 SER 11 GLN 55 -0.90989 8 LEU 12 THR 23 -0.47431 9 LEU 12 LEU 54 -0.70707 10 GLY 13 THR 22 -0.47056 11 GLY 13 VAL 53 -0.56695 12 ILE 14 MET 21 -0.43548 13 GLU 15 VAL 20 -0.83630 14 THR 16 GLY 18 -1.00577 15 GLY 19 ARG 60 -0.61462 16 VAL 20 LYS 59 -0.41654 17 PRO 32 ILE 91 -0.35484 18 THR 33 ASP 90 -0.49869 19 LYS 34 PHE 89 -0.49390 20 HIS 35 THR 88 -0.45796 21 SER 36 VAL 87 -0.36613 22 PHE 39 ARG 219 -0.66221 23 SER 40 LEU 220 -0.38037 24 GLU 43 ASN 45 -0.82082 25 GLU 43 PRO 79 -0.50426 26 SER 47 ASP 73 -0.34274 27 ALA 48 LEU 72 -0.49468 28 VAL 49 THR 223 -0.75819 29 SER 50 PHE 70 -0.86206 30 ILE 51 GLN 69 -1.00147 31 HIS 52 GLY 68 -0.54585 32 VAL 53 SER 66 -0.76979 33 LEU 54 LYS 65 -0.52120 34 GLN 55 ASN 64 -0.30789 35 ARG 60 ALA 62 -0.91099 36 ALA 61 ASP 63 -1.00591 37 ILE 85 ALA 101 -0.36482 38 PHE 89 HIS 98 -0.39333 39 ASP 90 LEU 97 -0.59050 40 ILE 91 ILE 96 -0.46260 41 ASP 92 ASP 94 -0.82740 42 GLY 95 LYS 115 -0.32586 43 ILE 96 ILE 114 -0.36358 44 LEU 97 THR 113 -0.60418 45 HIS 98 ILE 112 -0.63651 46 VAL 99 LYS 111 -0.52603 47 SER 100 GLN 110 -0.55672 48 LYS 102 GLY 107 -0.41752 49 ASP 103 ASN 105 -0.78320 50 LYS 115 SER 117 -0.88430 51 LEU 120 GLU 124 -0.45939 52 ASN 121 ASP 123 -1.02674 53 ASN 121 GLU 124 -0.61157 54 GLU 122 GLU 124 -1.47709 55 GLU 122 ILE 125 -0.62903 56 ASP 123 ILE 125 -1.23687 57 ASP 123 GLN 126 -0.59528 58 GLU 124 GLN 126 -1.58230 59 GLU 124 LYS 127 -0.66577 60 ILE 125 LYS 127 -1.31882 61 ILE 125 MET 128 -0.35752 62 GLN 126 MET 128 -1.10998 63 GLN 126 VAL 129 -0.59346 64 LYS 127 VAL 129 -1.48073 65 LYS 127 ARG 130 -0.50277 66 MET 128 ARG 130 -0.81661 67 MET 128 ASP 131 -0.45929 68 VAL 129 ASP 131 -1.11339 69 VAL 129 ALA 132 -0.31086 70 ARG 130 ALA 132 -0.60132 71 ASP 131 GLU 133 -1.34546 72 ASP 131 ALA 134 -0.43507 73 ALA 132 ALA 134 -0.88034 74 ALA 132 ASN 135 -0.52362 75 GLU 133 ASN 135 -1.31462 76 ASN 135 GLU 137 -1.35034 77 ASN 135 ALA 138 -0.54259 78 ALA 136 ALA 138 -1.03222 79 ALA 136 ASP 139 -0.47068 80 GLU 137 ASP 139 -1.45413 81 GLU 137 ARG 140 -0.50489 82 ALA 138 ARG 140 -1.12283 83 ALA 138 LYS 141 -0.59652 84 ASP 139 LYS 141 -1.33716 85 ASP 139 PHE 142 -0.47517 86 ARG 140 PHE 142 -0.84370 87 ARG 140 GLU 143 -0.54514 88 LYS 141 GLU 143 -1.56891 89 LYS 141 GLU 144 -0.41626 90 PHE 142 GLU 144 -0.82079 91 PHE 142 LEU 145 -0.35281 92 GLU 143 LEU 145 -1.46589 93 GLU 143 VAL 146 -0.40552 94 GLU 144 VAL 146 -0.75470 95 GLU 144 GLN 147 -0.36873 96 LEU 145 GLN 147 -1.13292 97 LEU 145 THR 148 -0.42050 98 VAL 146 THR 148 -0.76436 99 VAL 146 ARG 149 -0.45685 100 GLN 147 ARG 149 -1.16283 101 GLN 147 ASN 150 -0.39578 102 THR 148 ASN 150 -0.82065 103 ARG 149 GLN 151 -1.33295 104 ARG 149 GLY 152 -0.45125 105 ASN 150 GLY 152 -1.02668 106 ASN 150 ASP 153 -0.36253 107 GLN 151 ASP 153 -1.11536 108 GLN 151 HIS 154 -0.57459 109 GLY 152 HIS 154 -1.69620 110 GLY 152 LEU 155 -0.81113 111 ASP 153 LEU 155 -1.38633 112 ASP 153 LEU 156 -0.65944 113 HIS 154 LEU 156 -1.20891 114 HIS 154 HIS 157 -0.62784 115 LEU 155 HIS 157 -1.09627 116 LEU 155 SER 158 -0.51213 117 LEU 156 SER 158 -0.91425 118 LEU 156 THR 159 -0.47940 119 HIS 157 THR 159 -0.92001 120 SER 158 ARG 160 -0.57048 121 SER 158 LYS 161 -0.39900 122 THR 159 LYS 161 -1.32884 123 THR 159 GLN 162 -0.36430 124 ARG 160 GLN 162 -0.57944 125 LYS 161 VAL 163 -1.23189 126 LYS 161 GLU 164 -0.48862 127 GLN 162 GLU 164 -1.01473 128 GLN 162 GLU 165 -0.41431 129 VAL 163 GLU 165 -1.29413 130 VAL 163 ALA 166 -0.43973 131 GLU 164 ALA 166 -1.14215 132 ALA 166 ASP 168 -0.87714 133 ALA 166 LYS 169 -0.42736 134 GLY 167 LYS 169 -0.66483 135 PRO 171 ASP 173 -1.30395 136 PRO 171 ASP 174 -0.68682 137 ALA 172 ASP 174 -1.38625 138 ALA 172 LYS 175 -0.50320 139 ASP 173 LYS 175 -0.88364 140 ASP 174 THR 176 -0.81654 141 ASP 174 ALA 177 -0.33708 142 LYS 175 ALA 177 -0.93209 143 LYS 175 ILE 178 -0.41673 144 THR 176 ILE 178 -0.96069 145 THR 176 GLU 179 -0.37313 146 ALA 177 GLU 179 -0.98659 147 ALA 177 SER 180 -0.49199 148 ILE 178 SER 180 -1.34557 149 ILE 178 ALA 181 -0.60440 150 GLU 179 ALA 181 -1.16675 151 GLU 179 LEU 182 -0.46046 152 SER 180 LEU 182 -1.03504 153 SER 180 THR 183 -0.42868 154 ALA 181 THR 183 -1.08989 155 ALA 181 ALA 184 -0.50025 156 LEU 182 ALA 184 -1.17614 157 LEU 182 LEU 185 -0.51545 158 THR 183 LEU 185 -1.17336 159 THR 183 GLU 186 -0.46777 160 ALA 184 GLU 186 -1.19788 161 ALA 184 THR 187 -0.66802 162 LEU 185 THR 187 -1.48916 163 LEU 185 ALA 188 -0.64043 164 GLU 186 ALA 188 -1.18268 165 GLU 186 LEU 189 -0.37438 166 THR 187 LEU 189 -1.02991 167 ALA 188 LYS 190 -0.65060 168 ASP 193 ALA 195 -0.98899 169 ASP 193 ALA 196 -0.39408 170 LYS 194 ALA 196 -1.20965 171 LYS 194 ILE 197 -0.60580 172 ALA 195 ILE 197 -1.29382 173 ALA 195 GLU 198 -0.82481 174 ALA 196 GLU 198 -1.48306 175 ALA 196 ALA 199 -0.57108 176 ILE 197 ALA 199 -1.00507 177 ILE 197 LYS 200 -0.53492 178 GLU 198 LYS 200 -1.24027 179 GLU 198 MET 201 -0.39337 180 ALA 199 MET 201 -0.83679 181 ALA 199 GLN 202 -0.38147 182 LYS 200 GLN 202 -1.44514 183 LYS 200 GLU 203 -0.52530 184 MET 201 GLU 203 -1.23094 185 MET 201 LEU 204 -0.59812 186 GLN 202 LEU 204 -1.67795 187 GLN 202 ALA 205 -0.86350 188 GLU 203 ALA 205 -1.47367 189 GLU 203 GLN 206 -0.38482 190 LEU 204 GLN 206 -0.89048 191 LEU 204 VAL 207 -0.32164 192 ALA 205 VAL 207 -0.58842 193 SER 208 LYS 210 -1.05778 194 SER 208 LEU 211 -0.47676 195 GLN 209 LEU 211 -1.01806 196 GLN 209 MET 212 -0.41695 197 LYS 210 MET 212 -1.17541 198 LYS 210 GLU 213 -0.51422 199 LEU 211 GLU 213 -1.34923 200 LEU 211 ILE 214 -0.82895 201 MET 212 ILE 214 -1.50016 202 MET 212 ALA 215 -0.60664 203 GLU 213 ALA 215 -0.93555 Helix 1 121 133 Helix 2 135 151 Helix 3 152 160 Helix 4 173 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 134 helix 136 152 helix 153 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.371832121968896 1 roznica 0.371560746440471 1 roznica 0.371290722899379 1 roznica 0.371022246875431 1 roznica 0.370755512959361 1 roznica 0.370490714833760 1 roznica 0.370228045218513 1 roznica 0.369967695716523 1 roznica 0.369709856579070 1 roznica 0.369454716377857 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 THR 33 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 ASP 94 ILE 96 162 GLY 95 LYS 115 163 ILE 96 THR 113 164 ILE 96 ILE 114 165 ILE 96 LYS 115 166 LEU 97 ILE 112 167 LEU 97 THR 113 168 HIS 98 LYS 111 169 HIS 98 ILE 112 170 HIS 98 THR 113 171 VAL 99 GLN 110 172 VAL 99 LYS 111 173 SER 100 GLU 109 174 SER 100 GLN 110 175 ALA 101 LYS 108 176 ALA 101 GLU 109 177 LYS 102 LYS 104 178 LYS 102 SER 106 179 LYS 102 GLY 107 180 LYS 102 LYS 108 181 ASP 103 ASN 105 182 ASP 103 SER 106 183 LYS 104 SER 106 184 ASN 105 GLY 107 185 ILE 114 ALA 116 186 LYS 115 SER 117 187 ALA 116 SER 118 188 LEU 120 GLU 122 189 LEU 120 ASP 123 190 LEU 120 GLU 124 191 ASN 121 ASP 123 192 ASN 121 GLU 124 193 ASN 121 ILE 125 194 GLU 122 GLU 124 195 GLU 122 ILE 125 196 GLU 122 GLN 126 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 MET 128 ALA 132 213 VAL 129 ASP 131 214 VAL 129 ALA 132 215 ARG 130 ALA 132 216 ARG 130 GLU 133 217 ASP 131 GLU 133 218 ASP 131 ALA 134 219 ASP 131 ASN 135 220 ALA 132 ALA 134 221 ALA 132 ASN 135 222 GLU 133 ASN 135 223 ALA 134 ALA 136 224 ASN 135 GLU 137 225 ASN 135 ALA 138 226 ASN 135 ASP 139 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 GLU 137 ASP 139 230 GLU 137 ARG 140 231 GLU 137 LYS 141 232 ALA 138 ARG 140 233 ALA 138 LYS 141 234 ALA 138 PHE 142 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ASP 139 GLU 143 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 ARG 140 GLU 144 241 LYS 141 GLU 143 242 LYS 141 GLU 144 243 PHE 142 GLU 144 244 PHE 142 LEU 145 245 GLU 143 LEU 145 246 GLU 143 VAL 146 247 GLU 144 VAL 146 248 GLU 144 GLN 147 249 LEU 145 GLN 147 250 LEU 145 THR 148 251 LEU 145 ARG 149 252 VAL 146 THR 148 253 VAL 146 ARG 149 254 VAL 146 ASN 150 255 GLN 147 ARG 149 256 GLN 147 ASN 150 257 THR 148 ASN 150 258 THR 148 GLN 151 259 ARG 149 GLN 151 260 ARG 149 GLY 152 261 ASN 150 GLY 152 262 ASN 150 ASP 153 263 GLN 151 ASP 153 264 GLN 151 HIS 154 265 GLN 151 LEU 155 266 GLY 152 HIS 154 267 GLY 152 LEU 155 268 GLY 152 LEU 156 269 ASP 153 LEU 155 270 ASP 153 LEU 156 271 ASP 153 HIS 157 272 HIS 154 LEU 156 273 HIS 154 HIS 157 274 HIS 154 SER 158 275 LEU 155 HIS 157 276 LEU 155 SER 158 277 LEU 155 THR 159 278 LEU 156 SER 158 279 LEU 156 THR 159 280 HIS 157 THR 159 281 HIS 157 ARG 160 282 SER 158 ARG 160 283 SER 158 LYS 161 284 SER 158 GLN 162 285 THR 159 LYS 161 286 THR 159 GLN 162 287 ARG 160 GLN 162 288 ARG 160 VAL 163 289 LYS 161 VAL 163 290 LYS 161 GLU 164 291 GLN 162 GLU 164 292 GLN 162 GLU 165 293 VAL 163 GLU 165 294 VAL 163 ALA 166 295 GLU 164 ALA 166 296 GLU 165 GLY 167 297 ALA 166 ASP 168 298 ALA 166 LYS 169 299 GLY 167 LYS 169 300 ASP 168 LEU 170 301 LEU 170 ALA 172 302 LEU 170 ASP 173 303 LEU 170 ASP 174 304 PRO 171 ASP 173 305 PRO 171 ASP 174 306 PRO 171 LYS 175 307 ALA 172 ASP 174 308 ALA 172 LYS 175 309 ASP 173 LYS 175 310 ASP 173 THR 176 311 ASP 174 THR 176 312 ASP 174 ALA 177 313 LYS 175 ALA 177 314 LYS 175 ILE 178 315 THR 176 ILE 178 316 THR 176 GLU 179 317 ALA 177 GLU 179 318 ALA 177 SER 180 319 ALA 177 ALA 181 320 ILE 178 SER 180 321 ILE 178 ALA 181 322 ILE 178 LEU 182 323 GLU 179 ALA 181 324 GLU 179 LEU 182 325 SER 180 LEU 182 326 SER 180 THR 183 327 ALA 181 THR 183 328 ALA 181 ALA 184 329 ALA 181 LEU 185 330 LEU 182 ALA 184 331 LEU 182 LEU 185 332 THR 183 LEU 185 333 THR 183 GLU 186 334 THR 183 THR 187 335 ALA 184 GLU 186 336 ALA 184 THR 187 337 ALA 184 ALA 188 338 LEU 185 THR 187 339 LEU 185 ALA 188 340 GLU 186 ALA 188 341 GLU 186 LEU 189 342 THR 187 LEU 189 343 THR 187 LYS 190 344 ALA 188 LYS 190 345 LEU 189 GLY 191 346 GLY 191 ASP 193 347 GLU 192 LYS 194 348 ASP 193 ALA 195 349 ASP 193 ALA 196 350 LYS 194 ALA 196 351 LYS 194 ILE 197 352 LYS 194 GLU 198 353 ALA 195 ILE 197 354 ALA 195 GLU 198 355 ALA 195 ALA 199 356 ALA 196 GLU 198 357 ALA 196 ALA 199 358 ALA 196 LYS 200 359 ILE 197 ALA 199 360 ILE 197 LYS 200 361 ILE 197 MET 201 362 GLU 198 LYS 200 363 GLU 198 MET 201 364 ALA 199 MET 201 365 ALA 199 GLN 202 366 LYS 200 GLN 202 367 LYS 200 GLU 203 368 MET 201 GLU 203 369 MET 201 LEU 204 370 MET 201 ALA 205 371 GLN 202 LEU 204 372 GLN 202 ALA 205 373 GLN 202 GLN 206 374 GLU 203 ALA 205 375 GLU 203 GLN 206 376 LEU 204 GLN 206 377 LEU 204 VAL 207 378 ALA 205 VAL 207 379 GLN 206 SER 208 380 VAL 207 GLN 209 381 SER 208 LYS 210 382 SER 208 LEU 211 383 GLN 209 LEU 211 384 GLN 209 MET 212 385 LYS 210 MET 212 386 LYS 210 GLU 213 387 LYS 210 ILE 214 388 LEU 211 GLU 213 389 LEU 211 ILE 214 390 LEU 211 ALA 215 391 MET 212 ILE 214 392 MET 212 ALA 215 393 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.368142969578 VDW energy between peptide-group centers: -391.639110068297 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.39116 2 VAL 7 ASN 28 -0.51815 3 VAL 7 THR 29 -0.51461 4 PRO 9 LYS 27 -0.38231 5 LEU 10 ALA 26 -0.41426 6 LEU 10 GLN 55 -0.49598 7 LEU 10 GLY 56 -0.30458 8 SER 11 ILE 25 -0.65996 9 SER 11 GLN 55 -0.91560 10 LEU 12 THR 23 -0.47402 11 LEU 12 LEU 24 -0.37517 12 LEU 12 LEU 54 -0.71172 13 GLY 13 MET 21 -0.36622 14 GLY 13 THR 22 -0.46842 15 GLY 13 VAL 53 -0.57086 16 ILE 14 MET 21 -0.43235 17 GLU 15 GLY 19 -0.38434 18 GLU 15 VAL 20 -0.84252 19 THR 16 GLY 18 -0.99684 20 GLY 19 ARG 60 -0.61320 21 VAL 20 LYS 59 -0.41447 22 VAL 20 ARG 60 -0.53876 23 PRO 32 ILE 91 -0.35683 24 THR 33 ASP 90 -0.50004 25 LYS 34 THR 88 -0.30143 26 LYS 34 PHE 89 -0.49711 27 HIS 35 THR 88 -0.46122 28 SER 36 VAL 87 -0.36436 29 PHE 39 ARG 219 -0.65581 30 SER 40 LEU 220 -0.37996 31 THR 41 LEU 220 -0.34728 32 GLU 43 ASN 45 -0.82896 33 GLU 43 PRO 79 -0.48653 34 SER 47 ASP 73 -0.34462 35 SER 47 GLY 74 -0.33816 36 ALA 48 LEU 72 -0.49278 37 VAL 49 THR 223 -0.76183 38 SER 50 PHE 70 -0.86585 39 ILE 51 GLN 69 -1.00058 40 HIS 52 GLY 68 -0.54321 41 VAL 53 SER 66 -0.75925 42 LEU 54 ASN 64 -0.32527 43 LEU 54 LYS 65 -0.51992 44 GLN 55 ASN 64 -0.31001 45 ARG 60 ALA 62 -0.91469 46 ALA 61 ASP 63 -1.00785 47 ILE 85 ALA 101 -0.36335 48 GLU 86 ALA 101 -0.33365 49 PHE 89 HIS 98 -0.39235 50 ASP 90 LEU 97 -0.58886 51 ILE 91 GLY 95 -0.43627 52 ILE 91 ILE 96 -0.46240 53 ASP 92 ASP 94 -0.82339 54 GLY 95 LYS 115 -0.33012 55 ILE 96 ILE 114 -0.36452 56 LEU 97 THR 113 -0.60341 57 HIS 98 ILE 112 -0.64081 58 VAL 99 LYS 111 -0.52792 59 SER 100 GLU 109 -0.33740 60 SER 100 GLN 110 -0.55549 61 LYS 102 GLY 107 -0.41271 62 ASP 103 ASN 105 -0.78184 63 LYS 115 SER 117 -0.87988 64 LEU 120 GLU 124 -0.45402 65 ASN 121 ASP 123 -1.02171 66 ASN 121 GLU 124 -0.59432 67 GLU 122 GLU 124 -1.42285 68 GLU 122 ILE 125 -0.62725 69 ASP 123 ILE 125 -1.26822 70 ASP 123 GLN 126 -0.60679 71 GLU 124 GLN 126 -1.61362 72 GLU 124 LYS 127 -0.66601 73 ILE 125 LYS 127 -1.28490 74 ILE 125 MET 128 -0.35413 75 GLN 126 MET 128 -1.08278 76 GLN 126 VAL 129 -0.58347 77 LYS 127 VAL 129 -1.50390 78 LYS 127 ARG 130 -0.50812 79 MET 128 ARG 130 -0.82125 80 MET 128 ASP 131 -0.46100 81 VAL 129 ASP 131 -1.11767 82 VAL 129 ALA 132 -0.31533 83 ARG 130 ALA 132 -0.61203 84 ARG 130 GLU 133 -0.30307 85 ASP 131 GLU 133 -1.37190 86 ASP 131 ALA 134 -0.43739 87 ALA 132 ALA 134 -0.88147 88 ALA 132 ASN 135 -0.50804 89 GLU 133 ASN 135 -1.25542 90 ASN 135 GLU 137 -1.38350 91 ASN 135 ALA 138 -0.55056 92 ALA 136 ALA 138 -1.02401 93 ALA 136 ASP 139 -0.46530 94 GLU 137 ASP 139 -1.40495 95 GLU 137 ARG 140 -0.49456 96 ALA 138 ARG 140 -1.12959 97 ALA 138 LYS 141 -0.59835 98 ASP 139 LYS 141 -1.34168 99 ASP 139 PHE 142 -0.48819 100 ARG 140 PHE 142 -0.86779 101 ARG 140 GLU 143 -0.55248 102 LYS 141 GLU 143 -1.57430 103 LYS 141 GLU 144 -0.41460 104 PHE 142 GLU 144 -0.81370 105 PHE 142 LEU 145 -0.34818 106 GLU 143 LEU 145 -1.43260 107 GLU 143 VAL 146 -0.40099 108 GLU 144 VAL 146 -0.75890 109 GLU 144 GLN 147 -0.36888 110 LEU 145 GLN 147 -1.12651 111 LEU 145 THR 148 -0.42318 112 VAL 146 THR 148 -0.76875 113 VAL 146 ARG 149 -0.45980 114 GLN 147 ARG 149 -1.16224 115 GLN 147 ASN 150 -0.39675 116 THR 148 ASN 150 -0.82252 117 ARG 149 GLN 151 -1.30050 118 ARG 149 GLY 152 -0.44641 119 ASN 150 GLY 152 -1.02141 120 ASN 150 ASP 153 -0.36461 121 GLN 151 ASP 153 -1.12947 122 GLN 151 HIS 154 -0.57727 123 GLY 152 HIS 154 -1.67854 124 GLY 152 LEU 155 -0.80965 125 ASP 153 LEU 155 -1.37737 126 ASP 153 LEU 156 -0.66034 127 HIS 154 LEU 156 -1.21479 128 HIS 154 HIS 157 -0.63072 129 LEU 155 HIS 157 -1.09502 130 LEU 155 SER 158 -0.51252 131 LEU 156 SER 158 -0.91251 132 LEU 156 THR 159 -0.47278 133 HIS 157 THR 159 -0.91287 134 SER 158 ARG 160 -0.57779 135 SER 158 LYS 161 -0.40613 136 THR 159 LYS 161 -1.34961 137 THR 159 GLN 162 -0.36673 138 ARG 160 GLN 162 -0.57921 139 LYS 161 VAL 163 -1.20634 140 LYS 161 GLU 164 -0.48718 141 GLN 162 GLU 164 -1.03340 142 GLN 162 GLU 165 -0.42249 143 VAL 163 GLU 165 -1.31631 144 VAL 163 ALA 166 -0.44243 145 GLU 164 ALA 166 -1.12190 146 ALA 166 ASP 168 -0.87725 147 ALA 166 LYS 169 -0.42549 148 GLY 167 LYS 169 -0.65931 149 PRO 171 ASP 173 -1.30182 150 PRO 171 ASP 174 -0.68989 151 ALA 172 ASP 174 -1.39463 152 ALA 172 LYS 175 -0.50652 153 ASP 173 LYS 175 -0.89063 154 ASP 174 THR 176 -0.80968 155 ASP 174 ALA 177 -0.33952 156 LYS 175 ALA 177 -0.94713 157 LYS 175 ILE 178 -0.41947 158 THR 176 ILE 178 -0.96233 159 THR 176 GLU 179 -0.37117 160 ALA 177 GLU 179 -0.97837 161 ALA 177 SER 180 -0.48156 162 ILE 178 SER 180 -1.32251 163 ILE 178 ALA 181 -0.59722 164 GLU 179 ALA 181 -1.16942 165 GLU 179 LEU 182 -0.46212 166 SER 180 LEU 182 -1.03690 167 SER 180 THR 183 -0.43258 168 ALA 181 THR 183 -1.09472 169 ALA 181 ALA 184 -0.50236 170 LEU 182 ALA 184 -1.17261 171 LEU 182 LEU 185 -0.51598 172 THR 183 LEU 185 -1.17009 173 THR 183 GLU 186 -0.47121 174 ALA 184 GLU 186 -1.20777 175 ALA 184 THR 187 -0.67163 176 LEU 185 THR 187 -1.49160 177 LEU 185 ALA 188 -0.64208 178 GLU 186 ALA 188 -1.18248 179 GLU 186 LEU 189 -0.37539 180 THR 187 LEU 189 -1.04031 181 ALA 188 LYS 190 -0.64893 182 ASP 193 ALA 195 -0.98487 183 ASP 193 ALA 196 -0.39394 184 LYS 194 ALA 196 -1.22155 185 LYS 194 ILE 197 -0.60652 186 ALA 195 ILE 197 -1.28489 187 ALA 195 GLU 198 -0.82584 188 ALA 196 GLU 198 -1.49617 189 ALA 196 ALA 199 -0.57725 190 ILE 197 ALA 199 -1.01320 191 ILE 197 LYS 200 -0.53981 192 GLU 198 LYS 200 -1.25102 193 GLU 198 MET 201 -0.39624 194 ALA 199 MET 201 -0.84164 195 ALA 199 GLN 202 -0.38067 196 LYS 200 GLN 202 -1.44017 197 LYS 200 GLU 203 -0.52298 198 MET 201 GLU 203 -1.22558 199 MET 201 LEU 204 -0.59619 200 GLN 202 LEU 204 -1.68815 201 GLN 202 ALA 205 -0.86157 202 GLU 203 ALA 205 -1.46754 203 GLU 203 GLN 206 -0.38401 204 LEU 204 GLN 206 -0.89459 205 LEU 204 VAL 207 -0.31899 206 ALA 205 VAL 207 -0.58184 207 SER 208 LYS 210 -1.06550 208 SER 208 LEU 211 -0.48377 209 GLN 209 LEU 211 -1.02302 210 GLN 209 MET 212 -0.41896 211 LYS 210 MET 212 -1.17484 212 LYS 210 GLU 213 -0.51038 213 LEU 211 GLU 213 -1.33111 214 LEU 211 ILE 214 -0.82991 215 MET 212 ILE 214 -1.50913 216 MET 212 ALA 215 -0.61001 217 GLU 213 ALA 215 -0.94288 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.39116 2 VAL 7 ASN 28 -0.51815 3 PRO 9 LYS 27 -0.38231 4 LEU 10 ALA 26 -0.41426 5 LEU 10 GLY 56 -0.30458 6 SER 11 ILE 25 -0.65996 7 SER 11 GLN 55 -0.91560 8 LEU 12 THR 23 -0.47402 9 LEU 12 LEU 54 -0.71172 10 GLY 13 THR 22 -0.46842 11 GLY 13 VAL 53 -0.57086 12 ILE 14 MET 21 -0.43235 13 GLU 15 VAL 20 -0.84252 14 THR 16 GLY 18 -0.99684 15 GLY 19 ARG 60 -0.61320 16 VAL 20 LYS 59 -0.41447 17 PRO 32 ILE 91 -0.35683 18 THR 33 ASP 90 -0.50004 19 LYS 34 PHE 89 -0.49711 20 HIS 35 THR 88 -0.46122 21 SER 36 VAL 87 -0.36436 22 PHE 39 ARG 219 -0.65581 23 SER 40 LEU 220 -0.37996 24 GLU 43 ASN 45 -0.82896 25 GLU 43 PRO 79 -0.48653 26 SER 47 ASP 73 -0.34462 27 ALA 48 LEU 72 -0.49278 28 VAL 49 THR 223 -0.76183 29 SER 50 PHE 70 -0.86585 30 ILE 51 GLN 69 -1.00058 31 HIS 52 GLY 68 -0.54321 32 VAL 53 SER 66 -0.75925 33 LEU 54 LYS 65 -0.51992 34 GLN 55 ASN 64 -0.31001 35 ARG 60 ALA 62 -0.91469 36 ALA 61 ASP 63 -1.00785 37 ILE 85 ALA 101 -0.36335 38 PHE 89 HIS 98 -0.39235 39 ASP 90 LEU 97 -0.58886 40 ILE 91 ILE 96 -0.46240 41 ASP 92 ASP 94 -0.82339 42 GLY 95 LYS 115 -0.33012 43 ILE 96 ILE 114 -0.36452 44 LEU 97 THR 113 -0.60341 45 HIS 98 ILE 112 -0.64081 46 VAL 99 LYS 111 -0.52792 47 SER 100 GLN 110 -0.55549 48 LYS 102 GLY 107 -0.41271 49 ASP 103 ASN 105 -0.78184 50 LYS 115 SER 117 -0.87988 51 LEU 120 GLU 124 -0.45402 52 ASN 121 ASP 123 -1.02171 53 ASN 121 GLU 124 -0.59432 54 GLU 122 GLU 124 -1.42285 55 GLU 122 ILE 125 -0.62725 56 ASP 123 ILE 125 -1.26822 57 ASP 123 GLN 126 -0.60679 58 GLU 124 GLN 126 -1.61362 59 GLU 124 LYS 127 -0.66601 60 ILE 125 LYS 127 -1.28490 61 ILE 125 MET 128 -0.35413 62 GLN 126 MET 128 -1.08278 63 GLN 126 VAL 129 -0.58347 64 LYS 127 VAL 129 -1.50390 65 LYS 127 ARG 130 -0.50812 66 MET 128 ARG 130 -0.82125 67 MET 128 ASP 131 -0.46100 68 VAL 129 ASP 131 -1.11767 69 VAL 129 ALA 132 -0.31533 70 ARG 130 ALA 132 -0.61203 71 ARG 130 GLU 133 -0.30307 72 ASP 131 GLU 133 -1.37190 73 ASP 131 ALA 134 -0.43739 74 ALA 132 ALA 134 -0.88147 75 ALA 132 ASN 135 -0.50804 76 GLU 133 ASN 135 -1.25542 77 ASN 135 GLU 137 -1.38350 78 ASN 135 ALA 138 -0.55056 79 ALA 136 ALA 138 -1.02401 80 ALA 136 ASP 139 -0.46530 81 GLU 137 ASP 139 -1.40495 82 GLU 137 ARG 140 -0.49456 83 ALA 138 ARG 140 -1.12959 84 ALA 138 LYS 141 -0.59835 85 ASP 139 LYS 141 -1.34168 86 ASP 139 PHE 142 -0.48819 87 ARG 140 PHE 142 -0.86779 88 ARG 140 GLU 143 -0.55248 89 LYS 141 GLU 143 -1.57430 90 LYS 141 GLU 144 -0.41460 91 PHE 142 GLU 144 -0.81370 92 PHE 142 LEU 145 -0.34818 93 GLU 143 LEU 145 -1.43260 94 GLU 143 VAL 146 -0.40099 95 GLU 144 VAL 146 -0.75890 96 GLU 144 GLN 147 -0.36888 97 LEU 145 GLN 147 -1.12651 98 LEU 145 THR 148 -0.42318 99 VAL 146 THR 148 -0.76875 100 VAL 146 ARG 149 -0.45980 101 GLN 147 ARG 149 -1.16224 102 GLN 147 ASN 150 -0.39675 103 THR 148 ASN 150 -0.82252 104 ARG 149 GLN 151 -1.30050 105 ARG 149 GLY 152 -0.44641 106 ASN 150 GLY 152 -1.02141 107 ASN 150 ASP 153 -0.36461 108 GLN 151 ASP 153 -1.12947 109 GLN 151 HIS 154 -0.57727 110 GLY 152 HIS 154 -1.67854 111 GLY 152 LEU 155 -0.80965 112 ASP 153 LEU 155 -1.37737 113 ASP 153 LEU 156 -0.66034 114 HIS 154 LEU 156 -1.21479 115 HIS 154 HIS 157 -0.63072 116 LEU 155 HIS 157 -1.09502 117 LEU 155 SER 158 -0.51252 118 LEU 156 SER 158 -0.91251 119 LEU 156 THR 159 -0.47278 120 HIS 157 THR 159 -0.91287 121 SER 158 ARG 160 -0.57779 122 SER 158 LYS 161 -0.40613 123 THR 159 LYS 161 -1.34961 124 THR 159 GLN 162 -0.36673 125 ARG 160 GLN 162 -0.57921 126 LYS 161 VAL 163 -1.20634 127 LYS 161 GLU 164 -0.48718 128 GLN 162 GLU 164 -1.03340 129 GLN 162 GLU 165 -0.42249 130 VAL 163 GLU 165 -1.31631 131 VAL 163 ALA 166 -0.44243 132 GLU 164 ALA 166 -1.12190 133 ALA 166 ASP 168 -0.87725 134 ALA 166 LYS 169 -0.42549 135 GLY 167 LYS 169 -0.65931 136 PRO 171 ASP 173 -1.30182 137 PRO 171 ASP 174 -0.68989 138 ALA 172 ASP 174 -1.39463 139 ALA 172 LYS 175 -0.50652 140 ASP 173 LYS 175 -0.89063 141 ASP 174 THR 176 -0.80968 142 ASP 174 ALA 177 -0.33952 143 LYS 175 ALA 177 -0.94713 144 LYS 175 ILE 178 -0.41947 145 THR 176 ILE 178 -0.96233 146 THR 176 GLU 179 -0.37117 147 ALA 177 GLU 179 -0.97837 148 ALA 177 SER 180 -0.48156 149 ILE 178 SER 180 -1.32251 150 ILE 178 ALA 181 -0.59722 151 GLU 179 ALA 181 -1.16942 152 GLU 179 LEU 182 -0.46212 153 SER 180 LEU 182 -1.03690 154 SER 180 THR 183 -0.43258 155 ALA 181 THR 183 -1.09472 156 ALA 181 ALA 184 -0.50236 157 LEU 182 ALA 184 -1.17261 158 LEU 182 LEU 185 -0.51598 159 THR 183 LEU 185 -1.17009 160 THR 183 GLU 186 -0.47121 161 ALA 184 GLU 186 -1.20777 162 ALA 184 THR 187 -0.67163 163 LEU 185 THR 187 -1.49160 164 LEU 185 ALA 188 -0.64208 165 GLU 186 ALA 188 -1.18248 166 GLU 186 LEU 189 -0.37539 167 THR 187 LEU 189 -1.04031 168 ALA 188 LYS 190 -0.64893 169 ASP 193 ALA 195 -0.98487 170 ASP 193 ALA 196 -0.39394 171 LYS 194 ALA 196 -1.22155 172 LYS 194 ILE 197 -0.60652 173 ALA 195 ILE 197 -1.28489 174 ALA 195 GLU 198 -0.82584 175 ALA 196 GLU 198 -1.49617 176 ALA 196 ALA 199 -0.57725 177 ILE 197 ALA 199 -1.01320 178 ILE 197 LYS 200 -0.53981 179 GLU 198 LYS 200 -1.25102 180 GLU 198 MET 201 -0.39624 181 ALA 199 MET 201 -0.84164 182 ALA 199 GLN 202 -0.38067 183 LYS 200 GLN 202 -1.44017 184 LYS 200 GLU 203 -0.52298 185 MET 201 GLU 203 -1.22558 186 MET 201 LEU 204 -0.59619 187 GLN 202 LEU 204 -1.68815 188 GLN 202 ALA 205 -0.86157 189 GLU 203 ALA 205 -1.46754 190 GLU 203 GLN 206 -0.38401 191 LEU 204 GLN 206 -0.89459 192 LEU 204 VAL 207 -0.31899 193 ALA 205 VAL 207 -0.58184 194 SER 208 LYS 210 -1.06550 195 SER 208 LEU 211 -0.48377 196 GLN 209 LEU 211 -1.02302 197 GLN 209 MET 212 -0.41896 198 LYS 210 MET 212 -1.17484 199 LYS 210 GLU 213 -0.51038 200 LEU 211 GLU 213 -1.33111 201 LEU 211 ILE 214 -0.82991 202 MET 212 ILE 214 -1.50913 203 MET 212 ALA 215 -0.61001 204 GLU 213 ALA 215 -0.94288 Helix 1 121 135 Helix 2 136 151 Helix 3 152 160 Helix 4 173 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 136 helix 137 152 helix 153 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.369202391897577 1 roznica 0.368953137163536 1 roznica 0.368707133284114 1 roznica 0.368464557829324 1 roznica 0.368225584300438 1 roznica 0.367990381596693 1 roznica 0.367759113502535 1 roznica 0.367531938205762 1 roznica 0.367309007850386 1 roznica 0.367090468154404 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 THR 33 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ASN 218 75 PHE 39 PRO 83 76 PHE 39 GLN 84 77 PHE 39 ASN 218 78 PHE 39 ARG 219 79 PHE 39 LEU 220 80 SER 40 ARG 80 81 SER 40 GLY 81 82 SER 40 MET 82 83 SER 40 PRO 83 84 SER 40 ARG 219 85 SER 40 LEU 220 86 THR 41 ARG 80 87 THR 41 LEU 220 88 THR 41 LEU 221 89 ALA 42 ARG 80 90 GLU 43 ASN 45 91 GLU 43 PRO 79 92 ASP 44 GLN 46 93 ASP 44 PRO 77 94 ASP 44 ALA 78 95 ASP 44 PRO 79 96 ASN 45 SER 47 97 ASN 45 PRO 77 98 GLN 46 ALA 48 99 SER 47 ASP 73 100 SER 47 GLY 74 101 ALA 48 ASN 71 102 ALA 48 LEU 72 103 ALA 48 ASP 73 104 ALA 48 THR 223 105 VAL 49 PHE 70 106 VAL 49 ASN 71 107 VAL 49 LEU 222 108 VAL 49 THR 223 109 SER 50 GLN 69 110 SER 50 PHE 70 111 SER 50 ASN 71 112 ILE 51 GLY 68 113 ILE 51 GLN 69 114 ILE 51 PHE 70 115 HIS 52 SER 66 116 HIS 52 LEU 67 117 HIS 52 GLY 68 118 HIS 52 GLN 69 119 VAL 53 LYS 65 120 VAL 53 SER 66 121 VAL 53 LEU 67 122 LEU 54 ASN 64 123 LEU 54 LYS 65 124 LEU 54 SER 66 125 GLN 55 ASN 64 126 GLY 56 ARG 58 127 GLU 57 LYS 59 128 ARG 58 ARG 60 129 LYS 59 ALA 61 130 ARG 60 ALA 62 131 ARG 60 ASP 63 132 ALA 61 ASP 63 133 ALA 62 ASN 64 134 LYS 65 LEU 67 135 SER 66 GLY 68 136 ILE 75 PRO 77 137 ALA 78 ARG 80 138 PRO 79 GLY 81 139 ARG 80 MET 82 140 GLY 81 PRO 83 141 ILE 85 ALA 101 142 ILE 85 LYS 102 143 GLU 86 SER 100 144 GLU 86 ALA 101 145 VAL 87 VAL 99 146 VAL 87 SER 100 147 THR 88 HIS 98 148 THR 88 VAL 99 149 PHE 89 LEU 97 150 PHE 89 HIS 98 151 ASP 90 ILE 96 152 ASP 90 LEU 97 153 ILE 91 ALA 93 154 ILE 91 ASP 94 155 ILE 91 GLY 95 156 ILE 91 ILE 96 157 ILE 91 LEU 97 158 ASP 92 ASP 94 159 ASP 92 GLY 95 160 ALA 93 GLY 95 161 ASP 94 ILE 96 162 GLY 95 LYS 115 163 ILE 96 THR 113 164 ILE 96 ILE 114 165 ILE 96 LYS 115 166 LEU 97 ILE 112 167 LEU 97 THR 113 168 HIS 98 LYS 111 169 HIS 98 ILE 112 170 HIS 98 THR 113 171 VAL 99 GLN 110 172 VAL 99 LYS 111 173 SER 100 GLU 109 174 SER 100 GLN 110 175 ALA 101 LYS 108 176 ALA 101 GLU 109 177 LYS 102 LYS 104 178 LYS 102 SER 106 179 LYS 102 GLY 107 180 LYS 102 LYS 108 181 ASP 103 ASN 105 182 ASP 103 SER 106 183 LYS 104 SER 106 184 ASN 105 GLY 107 185 ILE 114 ALA 116 186 LYS 115 SER 117 187 ALA 116 SER 118 188 LEU 120 GLU 122 189 LEU 120 ASP 123 190 LEU 120 GLU 124 191 ASN 121 ASP 123 192 ASN 121 GLU 124 193 ASN 121 ILE 125 194 GLU 122 GLU 124 195 GLU 122 ILE 125 196 GLU 122 GLN 126 197 ASP 123 ILE 125 198 ASP 123 GLN 126 199 ASP 123 LYS 127 200 GLU 124 GLN 126 201 GLU 124 LYS 127 202 ILE 125 LYS 127 203 ILE 125 MET 128 204 GLN 126 MET 128 205 GLN 126 VAL 129 206 GLN 126 ARG 130 207 LYS 127 VAL 129 208 LYS 127 ARG 130 209 LYS 127 ASP 131 210 MET 128 ARG 130 211 MET 128 ASP 131 212 MET 128 ALA 132 213 VAL 129 ASP 131 214 VAL 129 ALA 132 215 ARG 130 ALA 132 216 ARG 130 GLU 133 217 ASP 131 GLU 133 218 ASP 131 ALA 134 219 ASP 131 ASN 135 220 ALA 132 ALA 134 221 ALA 132 ASN 135 222 GLU 133 ASN 135 223 ALA 134 ALA 136 224 ASN 135 GLU 137 225 ASN 135 ALA 138 226 ASN 135 ASP 139 227 ALA 136 ALA 138 228 ALA 136 ASP 139 229 GLU 137 ASP 139 230 GLU 137 ARG 140 231 GLU 137 LYS 141 232 ALA 138 ARG 140 233 ALA 138 LYS 141 234 ALA 138 PHE 142 235 ASP 139 LYS 141 236 ASP 139 PHE 142 237 ASP 139 GLU 143 238 ARG 140 PHE 142 239 ARG 140 GLU 143 240 LYS 141 GLU 143 241 LYS 141 GLU 144 242 PHE 142 GLU 144 243 PHE 142 LEU 145 244 GLU 143 LEU 145 245 GLU 143 VAL 146 246 GLU 144 VAL 146 247 GLU 144 GLN 147 248 LEU 145 GLN 147 249 LEU 145 THR 148 250 LEU 145 ARG 149 251 VAL 146 THR 148 252 VAL 146 ARG 149 253 VAL 146 ASN 150 254 GLN 147 ARG 149 255 GLN 147 ASN 150 256 THR 148 ASN 150 257 THR 148 GLN 151 258 ARG 149 GLN 151 259 ARG 149 GLY 152 260 ASN 150 GLY 152 261 ASN 150 ASP 153 262 GLN 151 ASP 153 263 GLN 151 HIS 154 264 GLN 151 LEU 155 265 GLY 152 HIS 154 266 GLY 152 LEU 155 267 GLY 152 LEU 156 268 ASP 153 LEU 155 269 ASP 153 LEU 156 270 ASP 153 HIS 157 271 HIS 154 LEU 156 272 HIS 154 HIS 157 273 HIS 154 SER 158 274 LEU 155 HIS 157 275 LEU 155 SER 158 276 LEU 155 THR 159 277 LEU 156 SER 158 278 LEU 156 THR 159 279 HIS 157 THR 159 280 HIS 157 ARG 160 281 SER 158 ARG 160 282 SER 158 LYS 161 283 SER 158 GLN 162 284 THR 159 LYS 161 285 THR 159 GLN 162 286 ARG 160 GLN 162 287 ARG 160 VAL 163 288 LYS 161 VAL 163 289 LYS 161 GLU 164 290 GLN 162 GLU 164 291 GLN 162 GLU 165 292 VAL 163 GLU 165 293 VAL 163 ALA 166 294 GLU 164 ALA 166 295 GLU 165 GLY 167 296 ALA 166 ASP 168 297 ALA 166 LYS 169 298 GLY 167 LYS 169 299 ASP 168 LEU 170 300 LEU 170 ALA 172 301 LEU 170 ASP 173 302 LEU 170 ASP 174 303 PRO 171 ASP 173 304 PRO 171 ASP 174 305 PRO 171 LYS 175 306 ALA 172 ASP 174 307 ALA 172 LYS 175 308 ASP 173 LYS 175 309 ASP 173 THR 176 310 ASP 174 THR 176 311 ASP 174 ALA 177 312 LYS 175 ALA 177 313 LYS 175 ILE 178 314 THR 176 ILE 178 315 THR 176 GLU 179 316 ALA 177 GLU 179 317 ALA 177 SER 180 318 ALA 177 ALA 181 319 ILE 178 SER 180 320 ILE 178 ALA 181 321 ILE 178 LEU 182 322 GLU 179 ALA 181 323 GLU 179 LEU 182 324 SER 180 LEU 182 325 SER 180 THR 183 326 ALA 181 THR 183 327 ALA 181 ALA 184 328 ALA 181 LEU 185 329 LEU 182 ALA 184 330 LEU 182 LEU 185 331 THR 183 LEU 185 332 THR 183 GLU 186 333 THR 183 THR 187 334 ALA 184 GLU 186 335 ALA 184 THR 187 336 ALA 184 ALA 188 337 LEU 185 THR 187 338 LEU 185 ALA 188 339 GLU 186 ALA 188 340 GLU 186 LEU 189 341 THR 187 LEU 189 342 THR 187 LYS 190 343 ALA 188 LYS 190 344 LEU 189 GLY 191 345 GLY 191 ASP 193 346 GLU 192 LYS 194 347 ASP 193 ALA 195 348 ASP 193 ALA 196 349 LYS 194 ALA 196 350 LYS 194 ILE 197 351 LYS 194 GLU 198 352 ALA 195 ILE 197 353 ALA 195 GLU 198 354 ALA 195 ALA 199 355 ALA 196 GLU 198 356 ALA 196 ALA 199 357 ALA 196 LYS 200 358 ILE 197 ALA 199 359 ILE 197 LYS 200 360 ILE 197 MET 201 361 GLU 198 LYS 200 362 GLU 198 MET 201 363 ALA 199 MET 201 364 ALA 199 GLN 202 365 LYS 200 GLN 202 366 LYS 200 GLU 203 367 MET 201 GLU 203 368 MET 201 LEU 204 369 MET 201 ALA 205 370 GLN 202 LEU 204 371 GLN 202 ALA 205 372 GLN 202 GLN 206 373 GLU 203 ALA 205 374 GLU 203 GLN 206 375 LEU 204 GLN 206 376 LEU 204 VAL 207 377 ALA 205 VAL 207 378 GLN 206 SER 208 379 VAL 207 GLN 209 380 SER 208 LYS 210 381 SER 208 LEU 211 382 GLN 209 LEU 211 383 GLN 209 MET 212 384 LYS 210 MET 212 385 LYS 210 GLU 213 386 LYS 210 ILE 214 387 LEU 211 GLU 213 388 LEU 211 ILE 214 389 LEU 211 ALA 215 390 MET 212 ILE 214 391 MET 212 ALA 215 392 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.355399593774 VDW energy between peptide-group centers: -391.773812547177 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.38936 2 VAL 7 ASN 28 -0.51468 3 VAL 7 THR 29 -0.51017 4 PRO 9 LYS 27 -0.38213 5 LEU 10 ALA 26 -0.41447 6 LEU 10 GLN 55 -0.49172 7 LEU 10 GLY 56 -0.30279 8 SER 11 ILE 25 -0.65735 9 SER 11 GLN 55 -0.92260 10 LEU 12 THR 23 -0.47332 11 LEU 12 LEU 24 -0.37470 12 LEU 12 LEU 54 -0.71564 13 GLY 13 MET 21 -0.36380 14 GLY 13 THR 22 -0.46745 15 GLY 13 VAL 53 -0.57526 16 ILE 14 MET 21 -0.43055 17 GLU 15 GLY 19 -0.38057 18 GLU 15 VAL 20 -0.84847 19 THR 16 GLY 18 -0.98764 20 GLY 19 ARG 60 -0.61069 21 VAL 20 LYS 59 -0.41235 22 VAL 20 ARG 60 -0.53525 23 PRO 32 ILE 91 -0.35866 24 THR 33 ASP 90 -0.50112 25 LYS 34 THR 88 -0.30165 26 LYS 34 PHE 89 -0.50032 27 HIS 35 THR 88 -0.46473 28 SER 36 VAL 87 -0.36273 29 PHE 39 ARG 219 -0.64951 30 SER 40 LEU 220 -0.37978 31 THR 41 LEU 220 -0.34489 32 GLU 43 ASN 45 -0.83889 33 GLU 43 PRO 79 -0.47112 34 SER 47 ASP 73 -0.34617 35 SER 47 GLY 74 -0.33746 36 ALA 48 LEU 72 -0.49201 37 VAL 49 THR 223 -0.76674 38 SER 50 PHE 70 -0.87021 39 ILE 51 GLN 69 -0.99979 40 HIS 52 GLY 68 -0.54132 41 VAL 53 SER 66 -0.74894 42 LEU 54 ASN 64 -0.32504 43 LEU 54 LYS 65 -0.51768 44 GLN 55 ASN 64 -0.31207 45 ARG 60 ALA 62 -0.91804 46 ALA 61 ASP 63 -1.00719 47 ILE 85 ALA 101 -0.36037 48 GLU 86 ALA 101 -0.33668 49 PHE 89 HIS 98 -0.39114 50 ASP 90 LEU 97 -0.58701 51 ILE 91 GLY 95 -0.43554 52 ILE 91 ILE 96 -0.46207 53 ASP 92 ASP 94 -0.82147 54 GLY 95 LYS 115 -0.33403 55 ILE 96 ILE 114 -0.36543 56 LEU 97 THR 113 -0.60260 57 HIS 98 ILE 112 -0.64434 58 VAL 99 LYS 111 -0.53020 59 SER 100 GLU 109 -0.33564 60 SER 100 GLN 110 -0.55562 61 LYS 102 GLY 107 -0.40763 62 ASP 103 ASN 105 -0.78317 63 LYS 115 SER 117 -0.87618 64 LEU 120 GLU 124 -0.44810 65 ASN 121 ASP 123 -1.01444 66 ASN 121 GLU 124 -0.58097 67 GLU 122 GLU 124 -1.38283 68 GLU 122 ILE 125 -0.62692 69 ASP 123 ILE 125 -1.29775 70 ASP 123 GLN 126 -0.61788 71 GLU 124 GLN 126 -1.64387 72 GLU 124 LYS 127 -0.66792 73 ILE 125 LYS 127 -1.25847 74 ILE 125 MET 128 -0.35098 75 GLN 126 MET 128 -1.05551 76 GLN 126 VAL 129 -0.57256 77 LYS 127 VAL 129 -1.51754 78 LYS 127 ARG 130 -0.51136 79 MET 128 ARG 130 -0.82302 80 MET 128 ASP 131 -0.46354 81 VAL 129 ASP 131 -1.12563 82 VAL 129 ALA 132 -0.32099 83 ARG 130 ALA 132 -0.62413 84 ARG 130 GLU 133 -0.30943 85 ASP 131 GLU 133 -1.38556 86 ASP 131 ALA 134 -0.43746 87 ALA 132 ALA 134 -0.87970 88 ALA 132 ASN 135 -0.49408 89 GLU 133 ASN 135 -1.20780 90 ASN 135 GLU 137 -1.40736 91 ASN 135 ALA 138 -0.55598 92 ALA 136 ALA 138 -1.01291 93 ALA 136 ASP 139 -0.46008 94 GLU 137 ASP 139 -1.36914 95 GLU 137 ARG 140 -0.48620 96 ALA 138 ARG 140 -1.13356 97 ALA 138 LYS 141 -0.60061 98 ASP 139 LYS 141 -1.34605 99 ASP 139 PHE 142 -0.50086 100 ARG 140 PHE 142 -0.89097 101 ARG 140 GLU 143 -0.55903 102 LYS 141 GLU 143 -1.57360 103 LYS 141 GLU 144 -0.41228 104 PHE 142 GLU 144 -0.80657 105 PHE 142 LEU 145 -0.34359 106 GLU 143 LEU 145 -1.40159 107 GLU 143 VAL 146 -0.39715 108 GLU 144 VAL 146 -0.76544 109 GLU 144 GLN 147 -0.36925 110 LEU 145 GLN 147 -1.11955 111 LEU 145 THR 148 -0.42601 112 VAL 146 THR 148 -0.77618 113 VAL 146 ARG 149 -0.46308 114 GLN 147 ARG 149 -1.16110 115 GLN 147 ASN 150 -0.39758 116 THR 148 ASN 150 -0.82654 117 ARG 149 GLN 151 -1.26918 118 ARG 149 GLY 152 -0.44200 119 ASN 150 GLY 152 -1.02015 120 ASN 150 ASP 153 -0.36662 121 GLN 151 ASP 153 -1.14340 122 GLN 151 HIS 154 -0.57914 123 GLY 152 HIS 154 -1.65897 124 GLY 152 LEU 155 -0.80718 125 ASP 153 LEU 155 -1.37031 126 ASP 153 LEU 156 -0.66170 127 HIS 154 LEU 156 -1.22208 128 HIS 154 HIS 157 -0.63437 129 LEU 155 HIS 157 -1.09445 130 LEU 155 SER 158 -0.51338 131 LEU 156 SER 158 -0.91232 132 LEU 156 THR 159 -0.46703 133 HIS 157 THR 159 -0.90585 134 SER 158 ARG 160 -0.58381 135 SER 158 LYS 161 -0.41234 136 THR 159 LYS 161 -1.37044 137 THR 159 GLN 162 -0.36883 138 ARG 160 GLN 162 -0.57882 139 LYS 161 VAL 163 -1.18974 140 LYS 161 GLU 164 -0.48747 141 GLN 162 GLU 164 -1.05193 142 GLN 162 GLU 165 -0.43008 143 VAL 163 GLU 165 -1.33658 144 VAL 163 ALA 166 -0.44480 145 GLU 164 ALA 166 -1.09846 146 ALA 166 ASP 168 -0.87844 147 ALA 166 LYS 169 -0.42478 148 GLY 167 LYS 169 -0.65451 149 PRO 171 ASP 173 -1.29796 150 PRO 171 ASP 174 -0.69235 151 ALA 172 ASP 174 -1.40672 152 ALA 172 LYS 175 -0.51040 153 ASP 173 LYS 175 -0.89766 154 ASP 174 THR 176 -0.80393 155 ASP 174 ALA 177 -0.34143 156 LYS 175 ALA 177 -0.95891 157 LYS 175 ILE 178 -0.42204 158 THR 176 ILE 178 -0.96530 159 THR 176 GLU 179 -0.36957 160 ALA 177 GLU 179 -0.97274 161 ALA 177 SER 180 -0.47234 162 ILE 178 SER 180 -1.29726 163 ILE 178 ALA 181 -0.58947 164 GLU 179 ALA 181 -1.17006 165 GLU 179 LEU 182 -0.46363 166 SER 180 LEU 182 -1.03849 167 SER 180 THR 183 -0.43684 168 ALA 181 THR 183 -1.09899 169 ALA 181 ALA 184 -0.50478 170 LEU 182 ALA 184 -1.17180 171 LEU 182 LEU 185 -0.51626 172 THR 183 LEU 185 -1.16664 173 THR 183 GLU 186 -0.47491 174 ALA 184 GLU 186 -1.22093 175 ALA 184 THR 187 -0.67498 176 LEU 185 THR 187 -1.49553 177 LEU 185 ALA 188 -0.64345 178 GLU 186 ALA 188 -1.17886 179 GLU 186 LEU 189 -0.37558 180 THR 187 LEU 189 -1.05061 181 ALA 188 LYS 190 -0.64728 182 ASP 193 ALA 195 -0.98139 183 ASP 193 ALA 196 -0.39343 184 LYS 194 ALA 196 -1.22747 185 LYS 194 ILE 197 -0.60643 186 ALA 195 ILE 197 -1.27917 187 ALA 195 GLU 198 -0.82810 188 ALA 196 GLU 198 -1.50591 189 ALA 196 ALA 199 -0.58465 190 ILE 197 ALA 199 -1.02399 191 ILE 197 LYS 200 -0.54428 192 GLU 198 LYS 200 -1.25617 193 GLU 198 MET 201 -0.39871 194 ALA 199 MET 201 -0.84653 195 ALA 199 GLN 202 -0.37953 196 LYS 200 GLN 202 -1.43879 197 LYS 200 GLU 203 -0.52163 198 MET 201 GLU 203 -1.22030 199 MET 201 LEU 204 -0.59499 200 GLN 202 LEU 204 -1.70032 201 GLN 202 ALA 205 -0.85951 202 GLU 203 ALA 205 -1.45488 203 GLU 203 GLN 206 -0.38323 204 LEU 204 GLN 206 -0.89861 205 LEU 204 VAL 207 -0.31561 206 ALA 205 VAL 207 -0.57354 207 SER 208 LYS 210 -1.07419 208 SER 208 LEU 211 -0.49127 209 GLN 209 LEU 211 -1.02756 210 GLN 209 MET 212 -0.42079 211 LYS 210 MET 212 -1.17783 212 LYS 210 GLU 213 -0.50703 213 LEU 211 GLU 213 -1.31570 214 LEU 211 ILE 214 -0.83182 215 MET 212 ILE 214 -1.52292 216 MET 212 ALA 215 -0.61311 217 GLU 213 ALA 215 -0.94930 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.38936 2 VAL 7 ASN 28 -0.51468 3 PRO 9 LYS 27 -0.38213 4 LEU 10 ALA 26 -0.41447 5 LEU 10 GLY 56 -0.30279 6 SER 11 ILE 25 -0.65735 7 SER 11 GLN 55 -0.92260 8 LEU 12 THR 23 -0.47332 9 LEU 12 LEU 54 -0.71564 10 GLY 13 THR 22 -0.46745 11 GLY 13 VAL 53 -0.57526 12 ILE 14 MET 21 -0.43055 13 GLU 15 VAL 20 -0.84847 14 THR 16 GLY 18 -0.98764 15 GLY 19 ARG 60 -0.61069 16 VAL 20 LYS 59 -0.41235 17 PRO 32 ILE 91 -0.35866 18 THR 33 ASP 90 -0.50112 19 LYS 34 PHE 89 -0.50032 20 HIS 35 THR 88 -0.46473 21 SER 36 VAL 87 -0.36273 22 PHE 39 ARG 219 -0.64951 23 SER 40 LEU 220 -0.37978 24 GLU 43 ASN 45 -0.83889 25 GLU 43 PRO 79 -0.47112 26 SER 47 ASP 73 -0.34617 27 ALA 48 LEU 72 -0.49201 28 VAL 49 THR 223 -0.76674 29 SER 50 PHE 70 -0.87021 30 ILE 51 GLN 69 -0.99979 31 HIS 52 GLY 68 -0.54132 32 VAL 53 SER 66 -0.74894 33 LEU 54 LYS 65 -0.51768 34 GLN 55 ASN 64 -0.31207 35 ARG 60 ALA 62 -0.91804 36 ALA 61 ASP 63 -1.00719 37 ILE 85 ALA 101 -0.36037 38 PHE 89 HIS 98 -0.39114 39 ASP 90 LEU 97 -0.58701 40 ILE 91 ILE 96 -0.46207 41 ASP 92 ASP 94 -0.82147 42 GLY 95 LYS 115 -0.33403 43 ILE 96 ILE 114 -0.36543 44 LEU 97 THR 113 -0.60260 45 HIS 98 ILE 112 -0.64434 46 VAL 99 LYS 111 -0.53020 47 SER 100 GLN 110 -0.55562 48 LYS 102 GLY 107 -0.40763 49 ASP 103 ASN 105 -0.78317 50 LYS 115 SER 117 -0.87618 51 LEU 120 GLU 124 -0.44810 52 ASN 121 ASP 123 -1.01444 53 ASN 121 GLU 124 -0.58097 54 GLU 122 GLU 124 -1.38283 55 GLU 122 ILE 125 -0.62692 56 ASP 123 ILE 125 -1.29775 57 ASP 123 GLN 126 -0.61788 58 GLU 124 GLN 126 -1.64387 59 GLU 124 LYS 127 -0.66792 60 ILE 125 LYS 127 -1.25847 61 ILE 125 MET 128 -0.35098 62 GLN 126 MET 128 -1.05551 63 GLN 126 VAL 129 -0.57256 64 LYS 127 VAL 129 -1.51754 65 LYS 127 ARG 130 -0.51136 66 MET 128 ARG 130 -0.82302 67 MET 128 ASP 131 -0.46354 68 VAL 129 ASP 131 -1.12563 69 VAL 129 ALA 132 -0.32099 70 ARG 130 ALA 132 -0.62413 71 ARG 130 GLU 133 -0.30943 72 ASP 131 GLU 133 -1.38556 73 ASP 131 ALA 134 -0.43746 74 ALA 132 ALA 134 -0.87970 75 ALA 132 ASN 135 -0.49408 76 GLU 133 ASN 135 -1.20780 77 ASN 135 GLU 137 -1.40736 78 ASN 135 ALA 138 -0.55598 79 ALA 136 ALA 138 -1.01291 80 ALA 136 ASP 139 -0.46008 81 GLU 137 ASP 139 -1.36914 82 GLU 137 ARG 140 -0.48620 83 ALA 138 ARG 140 -1.13356 84 ALA 138 LYS 141 -0.60061 85 ASP 139 LYS 141 -1.34605 86 ASP 139 PHE 142 -0.50086 87 ARG 140 PHE 142 -0.89097 88 ARG 140 GLU 143 -0.55903 89 LYS 141 GLU 143 -1.57360 90 LYS 141 GLU 144 -0.41228 91 PHE 142 GLU 144 -0.80657 92 PHE 142 LEU 145 -0.34359 93 GLU 143 LEU 145 -1.40159 94 GLU 143 VAL 146 -0.39715 95 GLU 144 VAL 146 -0.76544 96 GLU 144 GLN 147 -0.36925 97 LEU 145 GLN 147 -1.11955 98 LEU 145 THR 148 -0.42601 99 VAL 146 THR 148 -0.77618 100 VAL 146 ARG 149 -0.46308 101 GLN 147 ARG 149 -1.16110 102 GLN 147 ASN 150 -0.39758 103 THR 148 ASN 150 -0.82654 104 ARG 149 GLN 151 -1.26918 105 ARG 149 GLY 152 -0.44200 106 ASN 150 GLY 152 -1.02015 107 ASN 150 ASP 153 -0.36662 108 GLN 151 ASP 153 -1.14340 109 GLN 151 HIS 154 -0.57914 110 GLY 152 HIS 154 -1.65897 111 GLY 152 LEU 155 -0.80718 112 ASP 153 LEU 155 -1.37031 113 ASP 153 LEU 156 -0.66170 114 HIS 154 LEU 156 -1.22208 115 HIS 154 HIS 157 -0.63437 116 LEU 155 HIS 157 -1.09445 117 LEU 155 SER 158 -0.51338 118 LEU 156 SER 158 -0.91232 119 LEU 156 THR 159 -0.46703 120 HIS 157 THR 159 -0.90585 121 SER 158 ARG 160 -0.58381 122 SER 158 LYS 161 -0.41234 123 THR 159 LYS 161 -1.37044 124 THR 159 GLN 162 -0.36883 125 ARG 160 GLN 162 -0.57882 126 LYS 161 VAL 163 -1.18974 127 LYS 161 GLU 164 -0.48747 128 GLN 162 GLU 164 -1.05193 129 GLN 162 GLU 165 -0.43008 130 VAL 163 GLU 165 -1.33658 131 VAL 163 ALA 166 -0.44480 132 GLU 164 ALA 166 -1.09846 133 ALA 166 ASP 168 -0.87844 134 ALA 166 LYS 169 -0.42478 135 GLY 167 LYS 169 -0.65451 136 PRO 171 ASP 173 -1.29796 137 PRO 171 ASP 174 -0.69235 138 ALA 172 ASP 174 -1.40672 139 ALA 172 LYS 175 -0.51040 140 ASP 173 LYS 175 -0.89766 141 ASP 174 THR 176 -0.80393 142 ASP 174 ALA 177 -0.34143 143 LYS 175 ALA 177 -0.95891 144 LYS 175 ILE 178 -0.42204 145 THR 176 ILE 178 -0.96530 146 THR 176 GLU 179 -0.36957 147 ALA 177 GLU 179 -0.97274 148 ALA 177 SER 180 -0.47234 149 ILE 178 SER 180 -1.29726 150 ILE 178 ALA 181 -0.58947 151 GLU 179 ALA 181 -1.17006 152 GLU 179 LEU 182 -0.46363 153 SER 180 LEU 182 -1.03849 154 SER 180 THR 183 -0.43684 155 ALA 181 THR 183 -1.09899 156 ALA 181 ALA 184 -0.50478 157 LEU 182 ALA 184 -1.17180 158 LEU 182 LEU 185 -0.51626 159 THR 183 LEU 185 -1.16664 160 THR 183 GLU 186 -0.47491 161 ALA 184 GLU 186 -1.22093 162 ALA 184 THR 187 -0.67498 163 LEU 185 THR 187 -1.49553 164 LEU 185 ALA 188 -0.64345 165 GLU 186 ALA 188 -1.17886 166 GLU 186 LEU 189 -0.37558 167 THR 187 LEU 189 -1.05061 168 ALA 188 LYS 190 -0.64728 169 ASP 193 ALA 195 -0.98139 170 ASP 193 ALA 196 -0.39343 171 LYS 194 ALA 196 -1.22747 172 LYS 194 ILE 197 -0.60643 173 ALA 195 ILE 197 -1.27917 174 ALA 195 GLU 198 -0.82810 175 ALA 196 GLU 198 -1.50591 176 ALA 196 ALA 199 -0.58465 177 ILE 197 ALA 199 -1.02399 178 ILE 197 LYS 200 -0.54428 179 GLU 198 LYS 200 -1.25617 180 GLU 198 MET 201 -0.39871 181 ALA 199 MET 201 -0.84653 182 ALA 199 GLN 202 -0.37953 183 LYS 200 GLN 202 -1.43879 184 LYS 200 GLU 203 -0.52163 185 MET 201 GLU 203 -1.22030 186 MET 201 LEU 204 -0.59499 187 GLN 202 LEU 204 -1.70032 188 GLN 202 ALA 205 -0.85951 189 GLU 203 ALA 205 -1.45488 190 GLU 203 GLN 206 -0.38323 191 LEU 204 GLN 206 -0.89861 192 LEU 204 VAL 207 -0.31561 193 ALA 205 VAL 207 -0.57354 194 SER 208 LYS 210 -1.07419 195 SER 208 LEU 211 -0.49127 196 GLN 209 LEU 211 -1.02756 197 GLN 209 MET 212 -0.42079 198 LYS 210 MET 212 -1.17783 199 LYS 210 GLU 213 -0.50703 200 LEU 211 GLU 213 -1.31570 201 LEU 211 ILE 214 -0.83182 202 MET 212 ILE 214 -1.52292 203 MET 212 ALA 215 -0.61311 204 GLU 213 ALA 215 -0.94930 Helix 1 121 135 Helix 2 136 151 Helix 3 152 160 Helix 4 173 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 136 helix 137 152 helix 153 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.366876358231763 1 roznica 0.366666910230995 1 roznica 0.366462249020407 1 roznica 0.366262492148212 1 roznica 0.366067749810124 1 roznica 0.365878124907915 1 roznica 0.365693713182258 1 roznica 0.365514603437441 1 roznica 0.365340877840830 1 roznica 0.365172612294503 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 ASN 28 6 VAL 7 THR 29 7 VAL 7 THR 30 8 THR 8 LEU 10 9 THR 8 LYS 27 10 THR 8 ASN 28 11 PRO 9 LYS 27 12 LEU 10 ILE 25 13 LEU 10 ALA 26 14 LEU 10 LYS 27 15 LEU 10 GLN 55 16 LEU 10 GLY 56 17 SER 11 THR 23 18 SER 11 LEU 24 19 SER 11 ILE 25 20 SER 11 ALA 26 21 SER 11 LEU 54 22 SER 11 GLN 55 23 SER 11 GLY 56 24 LEU 12 THR 22 25 LEU 12 THR 23 26 LEU 12 LEU 24 27 LEU 12 VAL 53 28 LEU 12 LEU 54 29 LEU 12 GLN 55 30 GLY 13 MET 21 31 GLY 13 THR 22 32 GLY 13 THR 23 33 GLY 13 HIS 52 34 GLY 13 VAL 53 35 GLY 13 LEU 54 36 ILE 14 VAL 20 37 ILE 14 MET 21 38 ILE 14 HIS 52 39 GLU 15 MET 17 40 GLU 15 GLY 18 41 GLU 15 GLY 19 42 GLU 15 VAL 20 43 GLU 15 MET 21 44 GLU 15 LEU 221 45 THR 16 GLY 18 46 THR 16 GLY 19 47 THR 16 LEU 220 48 THR 16 LEU 221 49 MET 17 GLY 19 50 GLY 19 LYS 59 51 GLY 19 ARG 60 52 VAL 20 LYS 59 53 VAL 20 ARG 60 54 THR 23 ILE 25 55 ALA 26 ASN 28 56 LYS 27 THR 29 57 THR 30 PRO 32 58 ILE 31 THR 33 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 ARG 80 86 THR 41 LEU 220 87 THR 41 LEU 221 88 ALA 42 ARG 80 89 GLU 43 ASN 45 90 GLU 43 PRO 79 91 ASP 44 GLN 46 92 ASP 44 PRO 77 93 ASP 44 ALA 78 94 ASP 44 PRO 79 95 ASN 45 SER 47 96 ASN 45 PRO 77 97 GLN 46 ALA 48 98 SER 47 ASP 73 99 SER 47 GLY 74 100 ALA 48 ASN 71 101 ALA 48 LEU 72 102 ALA 48 ASP 73 103 ALA 48 THR 223 104 VAL 49 PHE 70 105 VAL 49 ASN 71 106 VAL 49 LEU 222 107 VAL 49 THR 223 108 SER 50 GLN 69 109 SER 50 PHE 70 110 SER 50 ASN 71 111 ILE 51 GLY 68 112 ILE 51 GLN 69 113 ILE 51 PHE 70 114 HIS 52 SER 66 115 HIS 52 LEU 67 116 HIS 52 GLY 68 117 HIS 52 GLN 69 118 VAL 53 LYS 65 119 VAL 53 SER 66 120 VAL 53 LEU 67 121 LEU 54 ASN 64 122 LEU 54 LYS 65 123 LEU 54 SER 66 124 GLN 55 ASN 64 125 GLY 56 ARG 58 126 GLU 57 LYS 59 127 ARG 58 ARG 60 128 LYS 59 ALA 61 129 ARG 60 ALA 62 130 ARG 60 ASP 63 131 ALA 61 ASP 63 132 ALA 62 ASN 64 133 LYS 65 LEU 67 134 SER 66 GLY 68 135 ILE 75 PRO 77 136 ALA 78 ARG 80 137 PRO 79 GLY 81 138 ARG 80 MET 82 139 GLY 81 PRO 83 140 ILE 85 ALA 101 141 ILE 85 LYS 102 142 GLU 86 SER 100 143 GLU 86 ALA 101 144 VAL 87 VAL 99 145 VAL 87 SER 100 146 THR 88 HIS 98 147 THR 88 VAL 99 148 PHE 89 LEU 97 149 PHE 89 HIS 98 150 ASP 90 ILE 96 151 ASP 90 LEU 97 152 ILE 91 ALA 93 153 ILE 91 ASP 94 154 ILE 91 GLY 95 155 ILE 91 ILE 96 156 ILE 91 LEU 97 157 ASP 92 ASP 94 158 ASP 92 GLY 95 159 ALA 93 GLY 95 160 ASP 94 ILE 96 161 GLY 95 LYS 115 162 ILE 96 THR 113 163 ILE 96 ILE 114 164 ILE 96 LYS 115 165 LEU 97 ILE 112 166 LEU 97 THR 113 167 HIS 98 LYS 111 168 HIS 98 ILE 112 169 HIS 98 THR 113 170 VAL 99 GLN 110 171 VAL 99 LYS 111 172 SER 100 GLU 109 173 SER 100 GLN 110 174 ALA 101 LYS 108 175 ALA 101 GLU 109 176 LYS 102 LYS 104 177 LYS 102 SER 106 178 LYS 102 GLY 107 179 LYS 102 LYS 108 180 ASP 103 ASN 105 181 ASP 103 SER 106 182 LYS 104 SER 106 183 ASN 105 GLY 107 184 ILE 114 ALA 116 185 LYS 115 SER 117 186 ALA 116 SER 118 187 LEU 120 GLU 122 188 LEU 120 ASP 123 189 LEU 120 GLU 124 190 ASN 121 ASP 123 191 ASN 121 GLU 124 192 ASN 121 ILE 125 193 GLU 122 GLU 124 194 GLU 122 ILE 125 195 GLU 122 GLN 126 196 ASP 123 ILE 125 197 ASP 123 GLN 126 198 ASP 123 LYS 127 199 GLU 124 GLN 126 200 GLU 124 LYS 127 201 ILE 125 LYS 127 202 ILE 125 MET 128 203 GLN 126 MET 128 204 GLN 126 VAL 129 205 GLN 126 ARG 130 206 LYS 127 VAL 129 207 LYS 127 ARG 130 208 LYS 127 ASP 131 209 MET 128 ARG 130 210 MET 128 ASP 131 211 MET 128 ALA 132 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 THR 183 THR 187 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 ILE 197 MET 201 360 GLU 198 LYS 200 361 GLU 198 MET 201 362 ALA 199 MET 201 363 ALA 199 GLN 202 364 LYS 200 GLN 202 365 LYS 200 GLU 203 366 MET 201 GLU 203 367 MET 201 LEU 204 368 MET 201 ALA 205 369 GLN 202 LEU 204 370 GLN 202 ALA 205 371 GLN 202 GLN 206 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.389024324213 VDW energy between peptide-group centers: -391.786689073791 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.38738 2 VAL 7 ASN 28 -0.51185 3 VAL 7 THR 29 -0.50697 4 PRO 9 LYS 27 -0.38207 5 LEU 10 ALA 26 -0.41424 6 LEU 10 GLN 55 -0.48723 7 LEU 10 GLY 56 -0.30089 8 SER 11 ILE 25 -0.65404 9 SER 11 GLN 55 -0.93089 10 LEU 12 THR 23 -0.47223 11 LEU 12 LEU 24 -0.37395 12 LEU 12 LEU 54 -0.71949 13 GLY 13 MET 21 -0.36248 14 GLY 13 THR 22 -0.46733 15 GLY 13 VAL 53 -0.57957 16 ILE 14 MET 21 -0.43037 17 GLU 15 GLY 19 -0.37707 18 GLU 15 VAL 20 -0.85314 19 THR 16 GLY 18 -0.97880 20 GLY 19 ARG 60 -0.60783 21 VAL 20 LYS 59 -0.41030 22 VAL 20 ARG 60 -0.53254 23 PRO 32 ILE 91 -0.36030 24 THR 33 ASP 90 -0.50226 25 LYS 34 THR 88 -0.30194 26 LYS 34 PHE 89 -0.50319 27 HIS 35 THR 88 -0.46843 28 SER 36 VAL 87 -0.36121 29 PHE 39 ARG 219 -0.64355 30 SER 40 LEU 220 -0.37998 31 THR 41 LEU 220 -0.34274 32 GLU 43 ASN 45 -0.85040 33 GLU 43 PRO 79 -0.45892 34 SER 47 ASP 73 -0.34727 35 SER 47 GLY 74 -0.33664 36 ALA 48 LEU 72 -0.49194 37 VAL 49 THR 223 -0.77300 38 SER 50 PHE 70 -0.87463 39 ILE 51 GLN 69 -0.99886 40 HIS 52 GLY 68 -0.53978 41 VAL 53 SER 66 -0.73884 42 LEU 54 ASN 64 -0.32481 43 LEU 54 LYS 65 -0.51474 44 GLN 55 ASN 64 -0.31385 45 ARG 60 ALA 62 -0.92077 46 ALA 61 ASP 63 -1.00521 47 ILE 85 ALA 101 -0.35594 48 GLU 86 ALA 101 -0.33966 49 PHE 89 HIS 98 -0.38990 50 ASP 90 LEU 97 -0.58496 51 ILE 91 GLY 95 -0.43525 52 ILE 91 ILE 96 -0.46167 53 ASP 92 ASP 94 -0.82238 54 GLY 95 LYS 115 -0.33766 55 ILE 96 ILE 114 -0.36638 56 LEU 97 THR 113 -0.60181 57 HIS 98 ILE 112 -0.64724 58 VAL 99 LYS 111 -0.53297 59 SER 100 GLU 109 -0.33428 60 SER 100 GLN 110 -0.55692 61 LYS 102 GLY 107 -0.40198 62 ASP 103 ASN 105 -0.78578 63 LYS 115 SER 117 -0.87217 64 LEU 120 GLU 124 -0.44242 65 ASN 121 ASP 123 -1.00617 66 ASN 121 GLU 124 -0.57214 67 GLU 122 GLU 124 -1.35825 68 GLU 122 ILE 125 -0.62832 69 ASP 123 ILE 125 -1.32296 70 ASP 123 GLN 126 -0.62757 71 GLU 124 GLN 126 -1.67019 72 GLU 124 LYS 127 -0.67158 73 ILE 125 LYS 127 -1.24095 74 ILE 125 MET 128 -0.34835 75 GLN 126 MET 128 -1.03072 76 GLN 126 VAL 129 -0.56163 77 LYS 127 VAL 129 -1.52062 78 LYS 127 ARG 130 -0.51230 79 MET 128 ARG 130 -0.82205 80 MET 128 ASP 131 -0.46652 81 VAL 129 ASP 131 -1.13612 82 VAL 129 ALA 132 -0.32742 83 ARG 130 ALA 132 -0.63678 84 ARG 130 GLU 133 -0.31455 85 ASP 131 GLU 133 -1.38653 86 ASP 131 ALA 134 -0.43562 87 ALA 132 ALA 134 -0.87600 88 ALA 132 ASN 135 -0.48262 89 GLU 133 ASN 135 -1.17403 90 ASN 135 GLU 137 -1.41907 91 ASN 135 ALA 138 -0.55875 92 ALA 136 ALA 138 -1.00158 93 ALA 136 ASP 139 -0.45547 94 GLU 137 ASP 139 -1.34628 95 GLU 137 ARG 140 -0.48019 96 ALA 138 ARG 140 -1.13435 97 ALA 138 LYS 141 -0.60338 98 ASP 139 LYS 141 -1.35178 99 ASP 139 PHE 142 -0.51234 100 ARG 140 PHE 142 -0.91068 101 ARG 140 GLU 143 -0.56428 102 LYS 141 GLU 143 -1.56821 103 LYS 141 GLU 144 -0.40940 104 PHE 142 GLU 144 -0.80000 105 PHE 142 LEU 145 -0.33917 106 GLU 143 LEU 145 -1.37448 107 GLU 143 VAL 146 -0.39417 108 GLU 144 VAL 146 -0.77388 109 GLU 144 GLN 147 -0.36989 110 LEU 145 GLN 147 -1.11313 111 LEU 145 THR 148 -0.42891 112 VAL 146 THR 148 -0.78563 113 VAL 146 ARG 149 -0.46626 114 GLN 147 ARG 149 -1.15988 115 GLN 147 ASN 150 -0.39818 116 THR 148 ASN 150 -0.83219 117 ARG 149 GLN 151 -1.24299 118 ARG 149 GLY 152 -0.43827 119 ASN 150 GLY 152 -1.02301 120 ASN 150 ASP 153 -0.36836 121 GLN 151 ASP 153 -1.15494 122 GLN 151 HIS 154 -0.57999 123 GLY 152 HIS 154 -1.64221 124 GLY 152 LEU 155 -0.80423 125 ASP 153 LEU 155 -1.36547 126 ASP 153 LEU 156 -0.66354 127 HIS 154 LEU 156 -1.23040 128 HIS 154 HIS 157 -0.63880 129 LEU 155 HIS 157 -1.09572 130 LEU 155 SER 158 -0.51470 131 LEU 156 SER 158 -0.91317 132 LEU 156 THR 159 -0.46234 133 HIS 157 THR 159 -0.89890 134 SER 158 ARG 160 -0.58799 135 SER 158 LYS 161 -0.41725 136 THR 159 LYS 161 -1.39059 137 THR 159 GLN 162 -0.37049 138 ARG 160 GLN 162 -0.57844 139 LYS 161 VAL 163 -1.18187 140 LYS 161 GLU 164 -0.48977 141 GLN 162 GLU 164 -1.07054 142 GLN 162 GLU 165 -0.43661 143 VAL 163 GLU 165 -1.35329 144 VAL 163 ALA 166 -0.44678 145 GLU 164 ALA 166 -1.07460 146 ALA 166 ASP 168 -0.87991 147 ALA 166 LYS 169 -0.42498 148 GLY 167 LYS 169 -0.65129 149 PRO 171 ASP 173 -1.29193 150 PRO 171 ASP 174 -0.69403 151 ALA 172 ASP 174 -1.42151 152 ALA 172 LYS 175 -0.51473 153 ASP 173 LYS 175 -0.90337 154 ASP 174 THR 176 -0.79981 155 ASP 174 ALA 177 -0.34253 156 LYS 175 ALA 177 -0.96522 157 LYS 175 ILE 178 -0.42423 158 THR 176 ILE 178 -0.97007 159 THR 176 GLU 179 -0.36841 160 ALA 177 GLU 179 -0.97038 161 ALA 177 SER 180 -0.46464 162 ILE 178 SER 180 -1.27110 163 ILE 178 ALA 181 -0.58146 164 GLU 179 ALA 181 -1.16991 165 GLU 179 LEU 182 -0.46511 166 SER 180 LEU 182 -1.04063 167 SER 180 THR 183 -0.44121 168 ALA 181 THR 183 -1.10246 169 ALA 181 ALA 184 -0.50751 170 LEU 182 ALA 184 -1.17368 171 LEU 182 LEU 185 -0.51664 172 THR 183 LEU 185 -1.16531 173 THR 183 GLU 186 -0.47874 174 ALA 184 GLU 186 -1.23483 175 ALA 184 THR 187 -0.67840 176 LEU 185 THR 187 -1.50112 177 LEU 185 ALA 188 -0.64457 178 GLU 186 ALA 188 -1.17261 179 GLU 186 LEU 189 -0.37508 180 THR 187 LEU 189 -1.05871 181 ALA 188 LYS 190 -0.64571 182 ASP 193 ALA 195 -0.97720 183 ASP 193 ALA 196 -0.39234 184 LYS 194 ALA 196 -1.22814 185 LYS 194 ILE 197 -0.60580 186 ALA 195 ILE 197 -1.27704 187 ALA 195 GLU 198 -0.83104 188 ALA 196 GLU 198 -1.51126 189 ALA 196 ALA 199 -0.59296 190 ILE 197 ALA 199 -1.03640 191 ILE 197 LYS 200 -0.54849 192 GLU 198 LYS 200 -1.25762 193 GLU 198 MET 201 -0.40076 194 ALA 199 MET 201 -0.85002 195 ALA 199 GLN 202 -0.37822 196 LYS 200 GLN 202 -1.43993 197 LYS 200 GLU 203 -0.52103 198 MET 201 GLU 203 -1.21626 199 MET 201 LEU 204 -0.59487 200 GLN 202 LEU 204 -1.71246 201 GLN 202 ALA 205 -0.85775 202 GLU 203 ALA 205 -1.43932 203 GLU 203 GLN 206 -0.38239 204 LEU 204 GLN 206 -0.90193 205 LEU 204 VAL 207 -0.31173 206 ALA 205 VAL 207 -0.56367 207 SER 208 LYS 210 -1.08431 208 SER 208 LEU 211 -0.49870 209 GLN 209 LEU 211 -1.03113 210 GLN 209 MET 212 -0.42241 211 LYS 210 MET 212 -1.18301 212 LYS 210 GLU 213 -0.50423 213 LEU 211 GLU 213 -1.30496 214 LEU 211 ILE 214 -0.83516 215 MET 212 ILE 214 -1.54106 216 MET 212 ALA 215 -0.61576 217 GLU 213 ALA 215 -0.95406 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.38738 2 VAL 7 ASN 28 -0.51185 3 PRO 9 LYS 27 -0.38207 4 LEU 10 ALA 26 -0.41424 5 LEU 10 GLY 56 -0.30089 6 SER 11 ILE 25 -0.65404 7 SER 11 GLN 55 -0.93089 8 LEU 12 THR 23 -0.47223 9 LEU 12 LEU 54 -0.71949 10 GLY 13 THR 22 -0.46733 11 GLY 13 VAL 53 -0.57957 12 ILE 14 MET 21 -0.43037 13 GLU 15 VAL 20 -0.85314 14 THR 16 GLY 18 -0.97880 15 GLY 19 ARG 60 -0.60783 16 VAL 20 LYS 59 -0.41030 17 PRO 32 ILE 91 -0.36030 18 THR 33 ASP 90 -0.50226 19 LYS 34 PHE 89 -0.50319 20 HIS 35 THR 88 -0.46843 21 SER 36 VAL 87 -0.36121 22 PHE 39 ARG 219 -0.64355 23 SER 40 LEU 220 -0.37998 24 GLU 43 ASN 45 -0.85040 25 GLU 43 PRO 79 -0.45892 26 SER 47 ASP 73 -0.34727 27 ALA 48 LEU 72 -0.49194 28 VAL 49 THR 223 -0.77300 29 SER 50 PHE 70 -0.87463 30 ILE 51 GLN 69 -0.99886 31 HIS 52 GLY 68 -0.53978 32 VAL 53 SER 66 -0.73884 33 LEU 54 LYS 65 -0.51474 34 GLN 55 ASN 64 -0.31385 35 ARG 60 ALA 62 -0.92077 36 ALA 61 ASP 63 -1.00521 37 ILE 85 ALA 101 -0.35594 38 PHE 89 HIS 98 -0.38990 39 ASP 90 LEU 97 -0.58496 40 ILE 91 ILE 96 -0.46167 41 ASP 92 ASP 94 -0.82238 42 GLY 95 LYS 115 -0.33766 43 ILE 96 ILE 114 -0.36638 44 LEU 97 THR 113 -0.60181 45 HIS 98 ILE 112 -0.64724 46 VAL 99 LYS 111 -0.53297 47 SER 100 GLN 110 -0.55692 48 LYS 102 GLY 107 -0.40198 49 ASP 103 ASN 105 -0.78578 50 LYS 115 SER 117 -0.87217 51 LEU 120 GLU 124 -0.44242 52 ASN 121 ASP 123 -1.00617 53 ASN 121 GLU 124 -0.57214 54 GLU 122 GLU 124 -1.35825 55 GLU 122 ILE 125 -0.62832 56 ASP 123 ILE 125 -1.32296 57 ASP 123 GLN 126 -0.62757 58 GLU 124 GLN 126 -1.67019 59 GLU 124 LYS 127 -0.67158 60 ILE 125 LYS 127 -1.24095 61 ILE 125 MET 128 -0.34835 62 GLN 126 MET 128 -1.03072 63 GLN 126 VAL 129 -0.56163 64 LYS 127 VAL 129 -1.52062 65 LYS 127 ARG 130 -0.51230 66 MET 128 ARG 130 -0.82205 67 MET 128 ASP 131 -0.46652 68 VAL 129 ASP 131 -1.13612 69 VAL 129 ALA 132 -0.32742 70 ARG 130 ALA 132 -0.63678 71 ARG 130 GLU 133 -0.31455 72 ASP 131 GLU 133 -1.38653 73 ASP 131 ALA 134 -0.43562 74 ALA 132 ALA 134 -0.87600 75 ALA 132 ASN 135 -0.48262 76 GLU 133 ASN 135 -1.17403 77 ASN 135 GLU 137 -1.41907 78 ASN 135 ALA 138 -0.55875 79 ALA 136 ALA 138 -1.00158 80 ALA 136 ASP 139 -0.45547 81 GLU 137 ASP 139 -1.34628 82 GLU 137 ARG 140 -0.48019 83 ALA 138 ARG 140 -1.13435 84 ALA 138 LYS 141 -0.60338 85 ASP 139 LYS 141 -1.35178 86 ASP 139 PHE 142 -0.51234 87 ARG 140 PHE 142 -0.91068 88 ARG 140 GLU 143 -0.56428 89 LYS 141 GLU 143 -1.56821 90 LYS 141 GLU 144 -0.40940 91 PHE 142 GLU 144 -0.80000 92 PHE 142 LEU 145 -0.33917 93 GLU 143 LEU 145 -1.37448 94 GLU 143 VAL 146 -0.39417 95 GLU 144 VAL 146 -0.77388 96 GLU 144 GLN 147 -0.36989 97 LEU 145 GLN 147 -1.11313 98 LEU 145 THR 148 -0.42891 99 VAL 146 THR 148 -0.78563 100 VAL 146 ARG 149 -0.46626 101 GLN 147 ARG 149 -1.15988 102 GLN 147 ASN 150 -0.39818 103 THR 148 ASN 150 -0.83219 104 ARG 149 GLN 151 -1.24299 105 ARG 149 GLY 152 -0.43827 106 ASN 150 GLY 152 -1.02301 107 ASN 150 ASP 153 -0.36836 108 GLN 151 ASP 153 -1.15494 109 GLN 151 HIS 154 -0.57999 110 GLY 152 HIS 154 -1.64221 111 GLY 152 LEU 155 -0.80423 112 ASP 153 LEU 155 -1.36547 113 ASP 153 LEU 156 -0.66354 114 HIS 154 LEU 156 -1.23040 115 HIS 154 HIS 157 -0.63880 116 LEU 155 HIS 157 -1.09572 117 LEU 155 SER 158 -0.51470 118 LEU 156 SER 158 -0.91317 119 LEU 156 THR 159 -0.46234 120 HIS 157 THR 159 -0.89890 121 SER 158 ARG 160 -0.58799 122 SER 158 LYS 161 -0.41725 123 THR 159 LYS 161 -1.39059 124 THR 159 GLN 162 -0.37049 125 ARG 160 GLN 162 -0.57844 126 LYS 161 VAL 163 -1.18187 127 LYS 161 GLU 164 -0.48977 128 GLN 162 GLU 164 -1.07054 129 GLN 162 GLU 165 -0.43661 130 VAL 163 GLU 165 -1.35329 131 VAL 163 ALA 166 -0.44678 132 GLU 164 ALA 166 -1.07460 133 ALA 166 ASP 168 -0.87991 134 ALA 166 LYS 169 -0.42498 135 GLY 167 LYS 169 -0.65129 136 PRO 171 ASP 173 -1.29193 137 PRO 171 ASP 174 -0.69403 138 ALA 172 ASP 174 -1.42151 139 ALA 172 LYS 175 -0.51473 140 ASP 173 LYS 175 -0.90337 141 ASP 174 THR 176 -0.79981 142 ASP 174 ALA 177 -0.34253 143 LYS 175 ALA 177 -0.96522 144 LYS 175 ILE 178 -0.42423 145 THR 176 ILE 178 -0.97007 146 THR 176 GLU 179 -0.36841 147 ALA 177 GLU 179 -0.97038 148 ALA 177 SER 180 -0.46464 149 ILE 178 SER 180 -1.27110 150 ILE 178 ALA 181 -0.58146 151 GLU 179 ALA 181 -1.16991 152 GLU 179 LEU 182 -0.46511 153 SER 180 LEU 182 -1.04063 154 SER 180 THR 183 -0.44121 155 ALA 181 THR 183 -1.10246 156 ALA 181 ALA 184 -0.50751 157 LEU 182 ALA 184 -1.17368 158 LEU 182 LEU 185 -0.51664 159 THR 183 LEU 185 -1.16531 160 THR 183 GLU 186 -0.47874 161 ALA 184 GLU 186 -1.23483 162 ALA 184 THR 187 -0.67840 163 LEU 185 THR 187 -1.50112 164 LEU 185 ALA 188 -0.64457 165 GLU 186 ALA 188 -1.17261 166 GLU 186 LEU 189 -0.37508 167 THR 187 LEU 189 -1.05871 168 ALA 188 LYS 190 -0.64571 169 ASP 193 ALA 195 -0.97720 170 ASP 193 ALA 196 -0.39234 171 LYS 194 ALA 196 -1.22814 172 LYS 194 ILE 197 -0.60580 173 ALA 195 ILE 197 -1.27704 174 ALA 195 GLU 198 -0.83104 175 ALA 196 GLU 198 -1.51126 176 ALA 196 ALA 199 -0.59296 177 ILE 197 ALA 199 -1.03640 178 ILE 197 LYS 200 -0.54849 179 GLU 198 LYS 200 -1.25762 180 GLU 198 MET 201 -0.40076 181 ALA 199 MET 201 -0.85002 182 ALA 199 GLN 202 -0.37822 183 LYS 200 GLN 202 -1.43993 184 LYS 200 GLU 203 -0.52103 185 MET 201 GLU 203 -1.21626 186 MET 201 LEU 204 -0.59487 187 GLN 202 LEU 204 -1.71246 188 GLN 202 ALA 205 -0.85775 189 GLU 203 ALA 205 -1.43932 190 GLU 203 GLN 206 -0.38239 191 LEU 204 GLN 206 -0.90193 192 LEU 204 VAL 207 -0.31173 193 ALA 205 VAL 207 -0.56367 194 SER 208 LYS 210 -1.08431 195 SER 208 LEU 211 -0.49870 196 GLN 209 LEU 211 -1.03113 197 GLN 209 MET 212 -0.42241 198 LYS 210 MET 212 -1.18301 199 LYS 210 GLU 213 -0.50423 200 LEU 211 GLU 213 -1.30496 201 LEU 211 ILE 214 -0.83516 202 MET 212 ILE 214 -1.54106 203 MET 212 ALA 215 -0.61576 204 GLU 213 ALA 215 -0.95406 Helix 1 121 135 Helix 2 136 151 Helix 3 152 160 Helix 4 173 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 9 13 56 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 10 14 57 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 136 helix 137 152 helix 153 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.365009704974491 1 roznica 0.364852393051518 1 roznica 0.364700736765753 1 roznica 0.364554792231740 1 roznica 0.364414612059867 1 roznica 0.364280246032757 1 roznica 0.364151741739974 1 roznica 0.364029145215732 1 roznica 0.363912501529309 1 roznica 0.363801855324701 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 ASN 28 6 VAL 7 THR 29 7 VAL 7 THR 30 8 THR 8 LEU 10 9 THR 8 LYS 27 10 THR 8 ASN 28 11 PRO 9 LYS 27 12 LEU 10 ILE 25 13 LEU 10 ALA 26 14 LEU 10 LYS 27 15 LEU 10 GLN 55 16 LEU 10 GLY 56 17 SER 11 THR 23 18 SER 11 LEU 24 19 SER 11 ILE 25 20 SER 11 ALA 26 21 SER 11 LEU 54 22 SER 11 GLN 55 23 SER 11 GLY 56 24 LEU 12 THR 22 25 LEU 12 THR 23 26 LEU 12 LEU 24 27 LEU 12 VAL 53 28 LEU 12 LEU 54 29 LEU 12 GLN 55 30 GLY 13 MET 21 31 GLY 13 THR 22 32 GLY 13 THR 23 33 GLY 13 HIS 52 34 GLY 13 VAL 53 35 GLY 13 LEU 54 36 ILE 14 VAL 20 37 ILE 14 MET 21 38 ILE 14 HIS 52 39 GLU 15 MET 17 40 GLU 15 GLY 18 41 GLU 15 GLY 19 42 GLU 15 VAL 20 43 GLU 15 MET 21 44 GLU 15 LEU 221 45 THR 16 GLY 18 46 THR 16 GLY 19 47 THR 16 LEU 220 48 THR 16 LEU 221 49 MET 17 GLY 19 50 GLY 19 LYS 59 51 GLY 19 ARG 60 52 VAL 20 LYS 59 53 VAL 20 ARG 60 54 THR 23 ILE 25 55 ALA 26 ASN 28 56 LYS 27 THR 29 57 THR 30 PRO 32 58 ILE 31 THR 33 59 ILE 31 ILE 91 60 ILE 31 ASP 92 61 PRO 32 ASP 90 62 PRO 32 ILE 91 63 THR 33 PHE 89 64 THR 33 ASP 90 65 LYS 34 THR 88 66 LYS 34 PHE 89 67 HIS 35 VAL 87 68 HIS 35 THR 88 69 SER 36 GLU 86 70 SER 36 VAL 87 71 GLN 37 GLU 86 72 VAL 38 GLN 84 73 VAL 38 ASN 218 74 PHE 39 PRO 83 75 PHE 39 GLN 84 76 PHE 39 ASN 218 77 PHE 39 ARG 219 78 PHE 39 LEU 220 79 SER 40 ARG 80 80 SER 40 GLY 81 81 SER 40 MET 82 82 SER 40 PRO 83 83 SER 40 ARG 219 84 SER 40 LEU 220 85 THR 41 ARG 80 86 THR 41 LEU 220 87 THR 41 LEU 221 88 ALA 42 ARG 80 89 GLU 43 ASN 45 90 GLU 43 PRO 79 91 ASP 44 GLN 46 92 ASP 44 PRO 77 93 ASP 44 ALA 78 94 ASP 44 PRO 79 95 ASN 45 SER 47 96 ASN 45 PRO 77 97 GLN 46 ALA 48 98 SER 47 ASP 73 99 SER 47 GLY 74 100 ALA 48 ASN 71 101 ALA 48 LEU 72 102 ALA 48 ASP 73 103 ALA 48 THR 223 104 VAL 49 PHE 70 105 VAL 49 ASN 71 106 VAL 49 LEU 222 107 VAL 49 THR 223 108 SER 50 GLN 69 109 SER 50 PHE 70 110 SER 50 ASN 71 111 ILE 51 GLY 68 112 ILE 51 GLN 69 113 ILE 51 PHE 70 114 HIS 52 SER 66 115 HIS 52 LEU 67 116 HIS 52 GLY 68 117 HIS 52 GLN 69 118 VAL 53 LYS 65 119 VAL 53 SER 66 120 VAL 53 LEU 67 121 LEU 54 ASN 64 122 LEU 54 LYS 65 123 LEU 54 SER 66 124 GLN 55 ASN 64 125 GLY 56 ARG 58 126 GLU 57 LYS 59 127 ARG 58 ARG 60 128 LYS 59 ALA 61 129 ARG 60 ALA 62 130 ARG 60 ASP 63 131 ALA 61 ASP 63 132 ALA 62 ASN 64 133 LYS 65 LEU 67 134 SER 66 GLY 68 135 ILE 75 PRO 77 136 ALA 78 ARG 80 137 PRO 79 GLY 81 138 ARG 80 MET 82 139 GLY 81 PRO 83 140 ILE 85 ALA 101 141 ILE 85 LYS 102 142 GLU 86 SER 100 143 GLU 86 ALA 101 144 VAL 87 VAL 99 145 VAL 87 SER 100 146 THR 88 HIS 98 147 THR 88 VAL 99 148 PHE 89 LEU 97 149 PHE 89 HIS 98 150 ASP 90 ILE 96 151 ASP 90 LEU 97 152 ILE 91 ALA 93 153 ILE 91 ASP 94 154 ILE 91 GLY 95 155 ILE 91 ILE 96 156 ILE 91 LEU 97 157 ASP 92 ASP 94 158 ASP 92 GLY 95 159 ALA 93 GLY 95 160 ASP 94 ILE 96 161 GLY 95 LYS 115 162 ILE 96 THR 113 163 ILE 96 ILE 114 164 ILE 96 LYS 115 165 LEU 97 ILE 112 166 LEU 97 THR 113 167 HIS 98 LYS 111 168 HIS 98 ILE 112 169 HIS 98 THR 113 170 VAL 99 GLN 110 171 VAL 99 LYS 111 172 SER 100 GLU 109 173 SER 100 GLN 110 174 ALA 101 LYS 108 175 ALA 101 GLU 109 176 LYS 102 LYS 104 177 LYS 102 SER 106 178 LYS 102 GLY 107 179 LYS 102 LYS 108 180 ASP 103 ASN 105 181 ASP 103 SER 106 182 LYS 104 SER 106 183 ASN 105 GLY 107 184 ILE 114 ALA 116 185 LYS 115 SER 117 186 ALA 116 SER 118 187 LEU 120 GLU 122 188 LEU 120 ASP 123 189 LEU 120 GLU 124 190 ASN 121 ASP 123 191 ASN 121 GLU 124 192 ASN 121 ILE 125 193 GLU 122 GLU 124 194 GLU 122 ILE 125 195 GLU 122 GLN 126 196 ASP 123 ILE 125 197 ASP 123 GLN 126 198 ASP 123 LYS 127 199 GLU 124 GLN 126 200 GLU 124 LYS 127 201 ILE 125 LYS 127 202 ILE 125 MET 128 203 GLN 126 MET 128 204 GLN 126 VAL 129 205 GLN 126 ARG 130 206 LYS 127 VAL 129 207 LYS 127 ARG 130 208 LYS 127 ASP 131 209 MET 128 ARG 130 210 MET 128 ASP 131 211 MET 128 ALA 132 212 VAL 129 ASP 131 213 VAL 129 ALA 132 214 ARG 130 ALA 132 215 ARG 130 GLU 133 216 ASP 131 GLU 133 217 ASP 131 ALA 134 218 ASP 131 ASN 135 219 ALA 132 ALA 134 220 ALA 132 ASN 135 221 GLU 133 ASN 135 222 ALA 134 ALA 136 223 ASN 135 GLU 137 224 ASN 135 ALA 138 225 ASN 135 ASP 139 226 ALA 136 ALA 138 227 ALA 136 ASP 139 228 GLU 137 ASP 139 229 GLU 137 ARG 140 230 GLU 137 LYS 141 231 ALA 138 ARG 140 232 ALA 138 LYS 141 233 ALA 138 PHE 142 234 ASP 139 LYS 141 235 ASP 139 PHE 142 236 ASP 139 GLU 143 237 ARG 140 PHE 142 238 ARG 140 GLU 143 239 LYS 141 GLU 143 240 LYS 141 GLU 144 241 PHE 142 GLU 144 242 PHE 142 LEU 145 243 GLU 143 LEU 145 244 GLU 143 VAL 146 245 GLU 144 VAL 146 246 GLU 144 GLN 147 247 LEU 145 GLN 147 248 LEU 145 THR 148 249 LEU 145 ARG 149 250 VAL 146 THR 148 251 VAL 146 ARG 149 252 VAL 146 ASN 150 253 GLN 147 ARG 149 254 GLN 147 ASN 150 255 THR 148 ASN 150 256 THR 148 GLN 151 257 ARG 149 GLN 151 258 ARG 149 GLY 152 259 ASN 150 GLY 152 260 ASN 150 ASP 153 261 GLN 151 ASP 153 262 GLN 151 HIS 154 263 GLN 151 LEU 155 264 GLY 152 HIS 154 265 GLY 152 LEU 155 266 GLY 152 LEU 156 267 ASP 153 LEU 155 268 ASP 153 LEU 156 269 ASP 153 HIS 157 270 HIS 154 LEU 156 271 HIS 154 HIS 157 272 HIS 154 SER 158 273 LEU 155 HIS 157 274 LEU 155 SER 158 275 LEU 155 THR 159 276 LEU 156 SER 158 277 LEU 156 THR 159 278 HIS 157 THR 159 279 HIS 157 ARG 160 280 SER 158 ARG 160 281 SER 158 LYS 161 282 SER 158 GLN 162 283 THR 159 LYS 161 284 THR 159 GLN 162 285 ARG 160 GLN 162 286 ARG 160 VAL 163 287 LYS 161 VAL 163 288 LYS 161 GLU 164 289 GLN 162 GLU 164 290 GLN 162 GLU 165 291 VAL 163 GLU 165 292 VAL 163 ALA 166 293 GLU 164 ALA 166 294 GLU 165 GLY 167 295 ALA 166 ASP 168 296 ALA 166 LYS 169 297 GLY 167 LYS 169 298 ASP 168 LEU 170 299 LEU 170 ALA 172 300 LEU 170 ASP 173 301 LEU 170 ASP 174 302 PRO 171 ASP 173 303 PRO 171 ASP 174 304 PRO 171 LYS 175 305 ALA 172 ASP 174 306 ALA 172 LYS 175 307 ASP 173 LYS 175 308 ASP 173 THR 176 309 ASP 174 THR 176 310 ASP 174 ALA 177 311 LYS 175 ALA 177 312 LYS 175 ILE 178 313 THR 176 ILE 178 314 THR 176 GLU 179 315 ALA 177 GLU 179 316 ALA 177 SER 180 317 ALA 177 ALA 181 318 ILE 178 SER 180 319 ILE 178 ALA 181 320 ILE 178 LEU 182 321 GLU 179 ALA 181 322 GLU 179 LEU 182 323 SER 180 LEU 182 324 SER 180 THR 183 325 ALA 181 THR 183 326 ALA 181 ALA 184 327 ALA 181 LEU 185 328 LEU 182 ALA 184 329 LEU 182 LEU 185 330 THR 183 LEU 185 331 THR 183 GLU 186 332 THR 183 THR 187 333 ALA 184 GLU 186 334 ALA 184 THR 187 335 ALA 184 ALA 188 336 LEU 185 THR 187 337 LEU 185 ALA 188 338 GLU 186 ALA 188 339 GLU 186 LEU 189 340 THR 187 LEU 189 341 THR 187 LYS 190 342 ALA 188 LYS 190 343 LEU 189 GLY 191 344 GLY 191 ASP 193 345 GLU 192 LYS 194 346 ASP 193 ALA 195 347 ASP 193 ALA 196 348 LYS 194 ALA 196 349 LYS 194 ILE 197 350 LYS 194 GLU 198 351 ALA 195 ILE 197 352 ALA 195 GLU 198 353 ALA 195 ALA 199 354 ALA 196 GLU 198 355 ALA 196 ALA 199 356 ALA 196 LYS 200 357 ILE 197 ALA 199 358 ILE 197 LYS 200 359 ILE 197 MET 201 360 GLU 198 LYS 200 361 GLU 198 MET 201 362 ALA 199 MET 201 363 ALA 199 GLN 202 364 LYS 200 GLN 202 365 LYS 200 GLU 203 366 MET 201 GLU 203 367 MET 201 LEU 204 368 MET 201 ALA 205 369 GLN 202 LEU 204 370 GLN 202 ALA 205 371 GLN 202 GLN 206 372 GLU 203 ALA 205 373 GLU 203 GLN 206 374 LEU 204 GLN 206 375 LEU 204 VAL 207 376 ALA 205 VAL 207 377 GLN 206 SER 208 378 VAL 207 GLN 209 379 SER 208 LYS 210 380 SER 208 LEU 211 381 GLN 209 LEU 211 382 GLN 209 MET 212 383 LYS 210 MET 212 384 LYS 210 GLU 213 385 LYS 210 ILE 214 386 LEU 211 GLU 213 387 LEU 211 ILE 214 388 LEU 211 ALA 215 389 MET 212 ILE 214 390 MET 212 ALA 215 391 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.477185953406 VDW energy between peptide-group centers: -391.683904096643 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.38546 2 VAL 7 ASN 28 -0.50962 3 VAL 7 THR 29 -0.50518 4 PRO 9 LYS 27 -0.38206 5 LEU 10 ALA 26 -0.41393 6 LEU 10 GLN 55 -0.48335 7 SER 11 ILE 25 -0.64967 8 SER 11 GLN 55 -0.93959 9 LEU 12 THR 23 -0.47074 10 LEU 12 LEU 24 -0.37316 11 LEU 12 LEU 54 -0.72433 12 GLY 13 MET 21 -0.36260 13 GLY 13 THR 22 -0.46783 14 GLY 13 VAL 53 -0.58327 15 ILE 14 MET 21 -0.43193 16 GLU 15 GLY 19 -0.37373 17 GLU 15 VAL 20 -0.85593 18 THR 16 GLY 18 -0.97071 19 GLY 19 ARG 60 -0.60542 20 VAL 20 LYS 59 -0.40849 21 VAL 20 ARG 60 -0.53095 22 PRO 32 ILE 91 -0.36167 23 THR 33 ASP 90 -0.50374 24 LYS 34 THR 88 -0.30221 25 LYS 34 PHE 89 -0.50538 26 HIS 35 THR 88 -0.47229 27 SER 36 VAL 87 -0.35968 28 PHE 39 ARG 219 -0.63797 29 SER 40 LEU 220 -0.38079 30 THR 41 LEU 220 -0.34129 31 GLU 43 ASN 45 -0.86272 32 GLU 43 PRO 79 -0.45035 33 SER 47 ASP 73 -0.34786 34 SER 47 GLY 74 -0.33589 35 ALA 48 LEU 72 -0.49189 36 VAL 49 THR 223 -0.78039 37 SER 50 PHE 70 -0.87848 38 ILE 51 GLN 69 -0.99770 39 HIS 52 GLY 68 -0.53801 40 VAL 53 SER 66 -0.72859 41 LEU 54 ASN 64 -0.32448 42 LEU 54 LYS 65 -0.51147 43 GLN 55 ASN 64 -0.31543 44 ARG 60 ALA 62 -0.92303 45 ALA 61 ASP 63 -1.00321 46 ILE 85 ALA 101 -0.35038 47 GLU 86 ALA 101 -0.34288 48 PHE 89 HIS 98 -0.38885 49 ASP 90 LEU 97 -0.58273 50 ILE 91 GLY 95 -0.43522 51 ILE 91 ILE 96 -0.46132 52 ASP 92 ASP 94 -0.82620 53 GLY 95 LYS 115 -0.34103 54 ILE 96 ILE 114 -0.36749 55 LEU 97 THR 113 -0.60115 56 HIS 98 ILE 112 -0.64991 57 VAL 99 LYS 111 -0.53630 58 SER 100 GLU 109 -0.33335 59 SER 100 GLN 110 -0.55911 60 LYS 102 GLY 107 -0.39559 61 ASP 103 ASN 105 -0.78804 62 LYS 115 SER 117 -0.86687 63 LEU 120 GLU 124 -0.43773 64 ASN 121 ASP 123 -0.99857 65 ASN 121 GLU 124 -0.56805 66 GLU 122 GLU 124 -1.34903 67 GLU 122 ILE 125 -0.63167 68 ASP 123 ILE 125 -1.34180 69 ASP 123 GLN 126 -0.63511 70 GLU 124 GLN 126 -1.69032 71 GLU 124 LYS 127 -0.67680 72 ILE 125 LYS 127 -1.23274 73 ILE 125 MET 128 -0.34647 74 GLN 126 MET 128 -1.01043 75 GLN 126 VAL 129 -0.55157 76 LYS 127 VAL 129 -1.51505 77 LYS 127 ARG 130 -0.51120 78 MET 128 ARG 130 -0.81881 79 MET 128 ASP 131 -0.46932 80 VAL 129 ASP 131 -1.14803 81 VAL 129 ALA 132 -0.33407 82 ARG 130 ALA 132 -0.64896 83 ARG 130 GLU 133 -0.31804 84 ASP 131 GLU 133 -1.37815 85 ASP 131 ALA 134 -0.43261 86 ALA 132 ALA 134 -0.87167 87 ALA 132 ASN 135 -0.47402 88 GLU 133 ASN 135 -1.15413 89 ASN 135 GLU 137 -1.41903 90 ASN 135 ALA 138 -0.55944 91 ALA 136 ALA 138 -0.99250 92 ALA 136 ASP 139 -0.45185 93 GLU 137 ASP 139 -1.33390 94 GLU 137 ARG 140 -0.47658 95 ALA 138 ARG 140 -1.13219 96 ALA 138 LYS 141 -0.60672 97 ASP 139 LYS 141 -1.36023 98 ASP 139 PHE 142 -0.52199 99 ARG 140 PHE 142 -0.92485 100 ARG 140 GLU 143 -0.56788 101 LYS 141 GLU 143 -1.56026 102 LYS 141 GLU 144 -0.40613 103 PHE 142 GLU 144 -0.79443 104 PHE 142 LEU 145 -0.33504 105 GLU 143 LEU 145 -1.35235 106 GLU 143 VAL 146 -0.39213 107 GLU 144 VAL 146 -0.78331 108 GLU 144 GLN 147 -0.37085 109 LEU 145 GLN 147 -1.10847 110 LEU 145 THR 148 -0.43181 111 VAL 146 THR 148 -0.79553 112 VAL 146 ARG 149 -0.46891 113 GLN 147 ARG 149 -1.15899 114 GLN 147 ASN 150 -0.39855 115 THR 148 ASN 150 -0.83876 116 ARG 149 GLN 151 -1.22463 117 ARG 149 GLY 152 -0.43533 118 ASN 150 GLY 152 -1.02896 119 ASN 150 ASP 153 -0.36964 120 GLN 151 ASP 153 -1.16217 121 GLN 151 HIS 154 -0.57970 122 GLY 152 HIS 154 -1.63191 123 GLY 152 LEU 155 -0.80145 124 ASP 153 LEU 155 -1.36268 125 ASP 153 LEU 156 -0.66577 126 HIS 154 LEU 156 -1.23905 127 HIS 154 HIS 157 -0.64386 128 LEU 155 HIS 157 -1.09962 129 LEU 155 SER 158 -0.51639 130 LEU 156 SER 158 -0.91445 131 LEU 156 THR 159 -0.45885 132 HIS 157 THR 159 -0.89209 133 SER 158 ARG 160 -0.59001 134 SER 158 LYS 161 -0.42061 135 THR 159 LYS 161 -1.40925 136 THR 159 GLN 162 -0.37166 137 ARG 160 GLN 162 -0.57832 138 LYS 161 VAL 163 -1.18162 139 LYS 161 GLU 164 -0.49409 140 GLN 162 GLU 164 -1.08935 141 GLN 162 GLU 165 -0.44183 142 VAL 163 GLU 165 -1.36549 143 VAL 163 ALA 166 -0.44836 144 GLU 164 ALA 166 -1.05333 145 ALA 166 ASP 168 -0.88091 146 ALA 166 LYS 169 -0.42551 147 GLY 167 LYS 169 -0.64990 148 PRO 171 ASP 173 -1.28408 149 PRO 171 ASP 174 -0.69497 150 ALA 172 ASP 174 -1.43710 151 ALA 172 LYS 175 -0.51929 152 ASP 173 LYS 175 -0.90689 153 ASP 174 THR 176 -0.79733 154 ASP 174 ALA 177 -0.34279 155 LYS 175 ALA 177 -0.96572 156 LYS 175 ILE 178 -0.42594 157 THR 176 ILE 178 -0.97648 158 THR 176 GLU 179 -0.36761 159 ALA 177 GLU 179 -0.97141 160 ALA 177 SER 180 -0.45844 161 ILE 178 SER 180 -1.24533 162 ILE 178 ALA 181 -0.57347 163 GLU 179 ALA 181 -1.17047 164 GLU 179 LEU 182 -0.46669 165 SER 180 LEU 182 -1.04414 166 SER 180 THR 183 -0.44557 167 ALA 181 THR 183 -1.10538 168 ALA 181 ALA 184 -0.51056 169 LEU 182 ALA 184 -1.17744 170 LEU 182 LEU 185 -0.51741 171 THR 183 LEU 185 -1.16728 172 THR 183 GLU 186 -0.48247 173 ALA 184 GLU 186 -1.24663 174 ALA 184 THR 187 -0.68212 175 LEU 185 THR 187 -1.50803 176 LEU 185 ALA 188 -0.64555 177 GLU 186 ALA 188 -1.16541 178 GLU 186 LEU 189 -0.37420 179 THR 187 LEU 189 -1.06318 180 ALA 188 LYS 190 -0.64417 181 ASP 193 ALA 195 -0.97107 182 ASP 193 ALA 196 -0.39061 183 LYS 194 ALA 196 -1.22574 184 LYS 194 ILE 197 -0.60495 185 ALA 195 ILE 197 -1.27781 186 ALA 195 GLU 198 -0.83399 187 ALA 196 GLU 198 -1.51238 188 ALA 196 ALA 199 -0.60180 189 ILE 197 ALA 199 -1.04920 190 ILE 197 LYS 200 -0.55272 191 GLU 198 LYS 200 -1.25802 192 GLU 198 MET 201 -0.40247 193 ALA 199 MET 201 -0.85092 194 ALA 199 GLN 202 -0.37693 195 LYS 200 GLN 202 -1.44207 196 LYS 200 GLU 203 -0.52081 197 MET 201 GLU 203 -1.21435 198 MET 201 LEU 204 -0.59602 199 GLN 202 LEU 204 -1.72274 200 GLN 202 ALA 205 -0.85680 201 GLU 203 ALA 205 -1.42555 202 GLU 203 GLN 206 -0.38145 203 LEU 204 GLN 206 -0.90413 204 LEU 204 VAL 207 -0.30766 205 ALA 205 VAL 207 -0.55268 206 SER 208 LYS 210 -1.09605 207 SER 208 LEU 211 -0.50559 208 GLN 209 LEU 211 -1.03347 209 GLN 209 MET 212 -0.42387 210 LYS 210 MET 212 -1.18874 211 LYS 210 GLU 213 -0.50193 212 LEU 211 GLU 213 -1.29967 213 LEU 211 ILE 214 -0.84016 214 MET 212 ILE 214 -1.56216 215 MET 212 ALA 215 -0.61794 216 GLU 213 ALA 215 -0.95702 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.38546 2 VAL 7 ASN 28 -0.50962 3 PRO 9 LYS 27 -0.38206 4 LEU 10 ALA 26 -0.41393 5 SER 11 ILE 25 -0.64967 6 SER 11 GLN 55 -0.93959 7 LEU 12 THR 23 -0.47074 8 LEU 12 LEU 54 -0.72433 9 GLY 13 THR 22 -0.46783 10 GLY 13 VAL 53 -0.58327 11 ILE 14 MET 21 -0.43193 12 GLU 15 VAL 20 -0.85593 13 THR 16 GLY 18 -0.97071 14 GLY 19 ARG 60 -0.60542 15 VAL 20 LYS 59 -0.40849 16 PRO 32 ILE 91 -0.36167 17 THR 33 ASP 90 -0.50374 18 LYS 34 PHE 89 -0.50538 19 HIS 35 THR 88 -0.47229 20 SER 36 VAL 87 -0.35968 21 PHE 39 ARG 219 -0.63797 22 SER 40 LEU 220 -0.38079 23 GLU 43 ASN 45 -0.86272 24 GLU 43 PRO 79 -0.45035 25 SER 47 ASP 73 -0.34786 26 ALA 48 LEU 72 -0.49189 27 VAL 49 THR 223 -0.78039 28 SER 50 PHE 70 -0.87848 29 ILE 51 GLN 69 -0.99770 30 HIS 52 GLY 68 -0.53801 31 VAL 53 SER 66 -0.72859 32 LEU 54 LYS 65 -0.51147 33 GLN 55 ASN 64 -0.31543 34 ARG 60 ALA 62 -0.92303 35 ALA 61 ASP 63 -1.00321 36 ILE 85 ALA 101 -0.35038 37 PHE 89 HIS 98 -0.38885 38 ASP 90 LEU 97 -0.58273 39 ILE 91 ILE 96 -0.46132 40 ASP 92 ASP 94 -0.82620 41 GLY 95 LYS 115 -0.34103 42 ILE 96 ILE 114 -0.36749 43 LEU 97 THR 113 -0.60115 44 HIS 98 ILE 112 -0.64991 45 VAL 99 LYS 111 -0.53630 46 SER 100 GLN 110 -0.55911 47 LYS 102 GLY 107 -0.39559 48 ASP 103 ASN 105 -0.78804 49 LYS 115 SER 117 -0.86687 50 LEU 120 GLU 124 -0.43773 51 ASN 121 ASP 123 -0.99857 52 ASN 121 GLU 124 -0.56805 53 GLU 122 GLU 124 -1.34903 54 GLU 122 ILE 125 -0.63167 55 ASP 123 ILE 125 -1.34180 56 ASP 123 GLN 126 -0.63511 57 GLU 124 GLN 126 -1.69032 58 GLU 124 LYS 127 -0.67680 59 ILE 125 LYS 127 -1.23274 60 ILE 125 MET 128 -0.34647 61 GLN 126 MET 128 -1.01043 62 GLN 126 VAL 129 -0.55157 63 LYS 127 VAL 129 -1.51505 64 LYS 127 ARG 130 -0.51120 65 MET 128 ARG 130 -0.81881 66 MET 128 ASP 131 -0.46932 67 VAL 129 ASP 131 -1.14803 68 VAL 129 ALA 132 -0.33407 69 ARG 130 ALA 132 -0.64896 70 ARG 130 GLU 133 -0.31804 71 ASP 131 GLU 133 -1.37815 72 ASP 131 ALA 134 -0.43261 73 ALA 132 ALA 134 -0.87167 74 ALA 132 ASN 135 -0.47402 75 GLU 133 ASN 135 -1.15413 76 ASN 135 GLU 137 -1.41903 77 ASN 135 ALA 138 -0.55944 78 ALA 136 ALA 138 -0.99250 79 ALA 136 ASP 139 -0.45185 80 GLU 137 ASP 139 -1.33390 81 GLU 137 ARG 140 -0.47658 82 ALA 138 ARG 140 -1.13219 83 ALA 138 LYS 141 -0.60672 84 ASP 139 LYS 141 -1.36023 85 ASP 139 PHE 142 -0.52199 86 ARG 140 PHE 142 -0.92485 87 ARG 140 GLU 143 -0.56788 88 LYS 141 GLU 143 -1.56026 89 LYS 141 GLU 144 -0.40613 90 PHE 142 GLU 144 -0.79443 91 PHE 142 LEU 145 -0.33504 92 GLU 143 LEU 145 -1.35235 93 GLU 143 VAL 146 -0.39213 94 GLU 144 VAL 146 -0.78331 95 GLU 144 GLN 147 -0.37085 96 LEU 145 GLN 147 -1.10847 97 LEU 145 THR 148 -0.43181 98 VAL 146 THR 148 -0.79553 99 VAL 146 ARG 149 -0.46891 100 GLN 147 ARG 149 -1.15899 101 GLN 147 ASN 150 -0.39855 102 THR 148 ASN 150 -0.83876 103 ARG 149 GLN 151 -1.22463 104 ARG 149 GLY 152 -0.43533 105 ASN 150 GLY 152 -1.02896 106 ASN 150 ASP 153 -0.36964 107 GLN 151 ASP 153 -1.16217 108 GLN 151 HIS 154 -0.57970 109 GLY 152 HIS 154 -1.63191 110 GLY 152 LEU 155 -0.80145 111 ASP 153 LEU 155 -1.36268 112 ASP 153 LEU 156 -0.66577 113 HIS 154 LEU 156 -1.23905 114 HIS 154 HIS 157 -0.64386 115 LEU 155 HIS 157 -1.09962 116 LEU 155 SER 158 -0.51639 117 LEU 156 SER 158 -0.91445 118 LEU 156 THR 159 -0.45885 119 HIS 157 THR 159 -0.89209 120 SER 158 ARG 160 -0.59001 121 SER 158 LYS 161 -0.42061 122 THR 159 LYS 161 -1.40925 123 THR 159 GLN 162 -0.37166 124 ARG 160 GLN 162 -0.57832 125 LYS 161 VAL 163 -1.18162 126 LYS 161 GLU 164 -0.49409 127 GLN 162 GLU 164 -1.08935 128 GLN 162 GLU 165 -0.44183 129 VAL 163 GLU 165 -1.36549 130 VAL 163 ALA 166 -0.44836 131 GLU 164 ALA 166 -1.05333 132 ALA 166 ASP 168 -0.88091 133 ALA 166 LYS 169 -0.42551 134 GLY 167 LYS 169 -0.64990 135 PRO 171 ASP 173 -1.28408 136 PRO 171 ASP 174 -0.69497 137 ALA 172 ASP 174 -1.43710 138 ALA 172 LYS 175 -0.51929 139 ASP 173 LYS 175 -0.90689 140 ASP 174 THR 176 -0.79733 141 ASP 174 ALA 177 -0.34279 142 LYS 175 ALA 177 -0.96572 143 LYS 175 ILE 178 -0.42594 144 THR 176 ILE 178 -0.97648 145 THR 176 GLU 179 -0.36761 146 ALA 177 GLU 179 -0.97141 147 ALA 177 SER 180 -0.45844 148 ILE 178 SER 180 -1.24533 149 ILE 178 ALA 181 -0.57347 150 GLU 179 ALA 181 -1.17047 151 GLU 179 LEU 182 -0.46669 152 SER 180 LEU 182 -1.04414 153 SER 180 THR 183 -0.44557 154 ALA 181 THR 183 -1.10538 155 ALA 181 ALA 184 -0.51056 156 LEU 182 ALA 184 -1.17744 157 LEU 182 LEU 185 -0.51741 158 THR 183 LEU 185 -1.16728 159 THR 183 GLU 186 -0.48247 160 ALA 184 GLU 186 -1.24663 161 ALA 184 THR 187 -0.68212 162 LEU 185 THR 187 -1.50803 163 LEU 185 ALA 188 -0.64555 164 GLU 186 ALA 188 -1.16541 165 GLU 186 LEU 189 -0.37420 166 THR 187 LEU 189 -1.06318 167 ALA 188 LYS 190 -0.64417 168 ASP 193 ALA 195 -0.97107 169 ASP 193 ALA 196 -0.39061 170 LYS 194 ALA 196 -1.22574 171 LYS 194 ILE 197 -0.60495 172 ALA 195 ILE 197 -1.27781 173 ALA 195 GLU 198 -0.83399 174 ALA 196 GLU 198 -1.51238 175 ALA 196 ALA 199 -0.60180 176 ILE 197 ALA 199 -1.04920 177 ILE 197 LYS 200 -0.55272 178 GLU 198 LYS 200 -1.25802 179 GLU 198 MET 201 -0.40247 180 ALA 199 MET 201 -0.85092 181 ALA 199 GLN 202 -0.37693 182 LYS 200 GLN 202 -1.44207 183 LYS 200 GLU 203 -0.52081 184 MET 201 GLU 203 -1.21435 185 MET 201 LEU 204 -0.59602 186 GLN 202 LEU 204 -1.72274 187 GLN 202 ALA 205 -0.85680 188 GLU 203 ALA 205 -1.42555 189 GLU 203 GLN 206 -0.38145 190 LEU 204 GLN 206 -0.90413 191 LEU 204 VAL 207 -0.30766 192 ALA 205 VAL 207 -0.55268 193 SER 208 LYS 210 -1.09605 194 SER 208 LEU 211 -0.50559 195 GLN 209 LEU 211 -1.03347 196 GLN 209 MET 212 -0.42387 197 LYS 210 MET 212 -1.18874 198 LYS 210 GLU 213 -0.50193 199 LEU 211 GLU 213 -1.29967 200 LEU 211 ILE 214 -0.84016 201 MET 212 ILE 214 -1.56216 202 MET 212 ALA 215 -0.61794 203 GLU 213 ALA 215 -0.95702 Helix 1 121 135 Helix 2 136 151 Helix 3 152 160 Helix 4 173 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 136 helix 137 152 helix 153 161 helix 174 191 helix 194 209 helix 210 216 roznica 0.363696998378915 1 roznica 0.363598231466824 1 roznica 0.363505604938419 1 roznica 0.363419172089193 1 roznica 0.363338989131324 1 roznica 0.363265115010910 1 roznica 0.363197611095343 1 roznica 0.363136540689794 1 roznica 0.363081968430268 1 Velocities reset to random values, time 10.00 Momenta zeroed out, time 10.00 roznica 0.363045099555616 1 PP contact map: 1 VAL 2 LEU 4 2 ASP 6 THR 29 3 ASP 6 THR 30 4 VAL 7 PRO 9 5 VAL 7 LYS 27 6 VAL 7 ASN 28 7 VAL 7 THR 29 8 VAL 7 THR 30 9 THR 8 LEU 10 10 THR 8 LYS 27 11 THR 8 ASN 28 12 PRO 9 LYS 27 13 LEU 10 ILE 25 14 LEU 10 ALA 26 15 LEU 10 LYS 27 16 LEU 10 GLN 55 17 LEU 10 GLY 56 18 SER 11 THR 23 19 SER 11 LEU 24 20 SER 11 ILE 25 21 SER 11 ALA 26 22 SER 11 LEU 54 23 SER 11 GLN 55 24 SER 11 GLY 56 25 LEU 12 THR 22 26 LEU 12 THR 23 27 LEU 12 LEU 24 28 LEU 12 VAL 53 29 LEU 12 LEU 54 30 LEU 12 GLN 55 31 GLY 13 MET 21 32 GLY 13 THR 22 33 GLY 13 THR 23 34 GLY 13 HIS 52 35 GLY 13 VAL 53 36 GLY 13 LEU 54 37 ILE 14 VAL 20 38 ILE 14 MET 21 39 ILE 14 HIS 52 40 GLU 15 MET 17 41 GLU 15 GLY 18 42 GLU 15 GLY 19 43 GLU 15 VAL 20 44 GLU 15 MET 21 45 GLU 15 LEU 221 46 THR 16 GLY 18 47 THR 16 GLY 19 48 THR 16 LEU 220 49 THR 16 LEU 221 50 MET 17 GLY 19 51 GLY 19 LYS 59 52 GLY 19 ARG 60 53 VAL 20 LYS 59 54 VAL 20 ARG 60 55 THR 23 ILE 25 56 ALA 26 ASN 28 57 LYS 27 THR 29 58 THR 30 PRO 32 59 ILE 31 THR 33 60 ILE 31 ILE 91 61 ILE 31 ASP 92 62 PRO 32 ASP 90 63 PRO 32 ILE 91 64 THR 33 PHE 89 65 THR 33 ASP 90 66 LYS 34 THR 88 67 LYS 34 PHE 89 68 HIS 35 VAL 87 69 HIS 35 THR 88 70 SER 36 GLU 86 71 SER 36 VAL 87 72 GLN 37 GLU 86 73 VAL 38 GLN 84 74 VAL 38 ILE 85 75 VAL 38 ASN 218 76 PHE 39 PRO 83 77 PHE 39 GLN 84 78 PHE 39 ASN 218 79 PHE 39 ARG 219 80 PHE 39 LEU 220 81 SER 40 ARG 80 82 SER 40 GLY 81 83 SER 40 MET 82 84 SER 40 PRO 83 85 SER 40 ARG 219 86 SER 40 LEU 220 87 THR 41 GLU 43 88 THR 41 ARG 80 89 THR 41 LEU 220 90 THR 41 LEU 221 91 ALA 42 ARG 80 92 GLU 43 ASN 45 93 GLU 43 PRO 79 94 ASP 44 GLN 46 95 ASP 44 PRO 77 96 ASP 44 ALA 78 97 ASP 44 PRO 79 98 ASN 45 SER 47 99 ASN 45 PRO 77 100 GLN 46 ALA 48 101 SER 47 ASP 73 102 SER 47 GLY 74 103 ALA 48 ASN 71 104 ALA 48 LEU 72 105 ALA 48 ASP 73 106 ALA 48 THR 223 107 VAL 49 PHE 70 108 VAL 49 ASN 71 109 VAL 49 LEU 222 110 VAL 49 THR 223 111 SER 50 GLN 69 112 SER 50 PHE 70 113 SER 50 ASN 71 114 ILE 51 GLY 68 115 ILE 51 GLN 69 116 ILE 51 PHE 70 117 HIS 52 SER 66 118 HIS 52 LEU 67 119 HIS 52 GLY 68 120 HIS 52 GLN 69 121 VAL 53 LYS 65 122 VAL 53 SER 66 123 VAL 53 LEU 67 124 LEU 54 ASN 64 125 LEU 54 LYS 65 126 LEU 54 SER 66 127 GLN 55 ASN 64 128 GLY 56 ARG 58 129 GLU 57 LYS 59 130 ARG 58 ARG 60 131 LYS 59 ALA 61 132 ARG 60 ALA 62 133 ARG 60 ASP 63 134 ALA 61 ASP 63 135 ALA 62 ASN 64 136 LYS 65 LEU 67 137 SER 66 GLY 68 138 ILE 75 PRO 77 139 ALA 78 ARG 80 140 PRO 79 GLY 81 141 ARG 80 MET 82 142 GLY 81 PRO 83 143 ILE 85 ALA 101 144 ILE 85 LYS 102 145 GLU 86 SER 100 146 GLU 86 ALA 101 147 VAL 87 VAL 99 148 VAL 87 SER 100 149 THR 88 HIS 98 150 THR 88 VAL 99 151 PHE 89 LEU 97 152 PHE 89 HIS 98 153 ASP 90 ILE 96 154 ASP 90 LEU 97 155 ILE 91 ALA 93 156 ILE 91 ASP 94 157 ILE 91 GLY 95 158 ILE 91 ILE 96 159 ILE 91 LEU 97 160 ASP 92 ASP 94 161 ASP 92 GLY 95 162 ALA 93 GLY 95 163 ASP 94 ILE 96 164 GLY 95 LYS 115 165 ILE 96 THR 113 166 ILE 96 ILE 114 167 ILE 96 LYS 115 168 LEU 97 ILE 112 169 LEU 97 THR 113 170 HIS 98 LYS 111 171 HIS 98 ILE 112 172 HIS 98 THR 113 173 VAL 99 GLN 110 174 VAL 99 LYS 111 175 SER 100 GLU 109 176 SER 100 GLN 110 177 ALA 101 LYS 108 178 ALA 101 GLU 109 179 LYS 102 LYS 104 180 LYS 102 SER 106 181 LYS 102 GLY 107 182 LYS 102 LYS 108 183 ASP 103 ASN 105 184 ASP 103 SER 106 185 LYS 104 SER 106 186 ASN 105 GLY 107 187 ILE 114 ALA 116 188 LYS 115 SER 117 189 ALA 116 SER 118 190 LEU 120 GLU 122 191 LEU 120 ASP 123 192 LEU 120 GLU 124 193 ASN 121 ASP 123 194 ASN 121 GLU 124 195 ASN 121 ILE 125 196 GLU 122 GLU 124 197 GLU 122 ILE 125 198 GLU 122 GLN 126 199 ASP 123 ILE 125 200 ASP 123 GLN 126 201 ASP 123 LYS 127 202 GLU 124 GLN 126 203 GLU 124 LYS 127 204 ILE 125 LYS 127 205 ILE 125 MET 128 206 GLN 126 MET 128 207 GLN 126 VAL 129 208 GLN 126 ARG 130 209 LYS 127 VAL 129 210 LYS 127 ARG 130 211 LYS 127 ASP 131 212 MET 128 ARG 130 213 MET 128 ASP 131 214 MET 128 ALA 132 215 VAL 129 ASP 131 216 VAL 129 ALA 132 217 ARG 130 ALA 132 218 ARG 130 GLU 133 219 ASP 131 GLU 133 220 ASP 131 ALA 134 221 ASP 131 ASN 135 222 ALA 132 ALA 134 223 ALA 132 ASN 135 224 GLU 133 ASN 135 225 ALA 134 ALA 136 226 ASN 135 GLU 137 227 ASN 135 ALA 138 228 ASN 135 ASP 139 229 ALA 136 ALA 138 230 ALA 136 ASP 139 231 GLU 137 ASP 139 232 GLU 137 ARG 140 233 GLU 137 LYS 141 234 ALA 138 ARG 140 235 ALA 138 LYS 141 236 ALA 138 PHE 142 237 ASP 139 LYS 141 238 ASP 139 PHE 142 239 ASP 139 GLU 143 240 ARG 140 PHE 142 241 ARG 140 GLU 143 242 LYS 141 GLU 143 243 LYS 141 GLU 144 244 PHE 142 GLU 144 245 PHE 142 LEU 145 246 GLU 143 LEU 145 247 GLU 143 VAL 146 248 GLU 144 VAL 146 249 GLU 144 GLN 147 250 LEU 145 GLN 147 251 LEU 145 THR 148 252 LEU 145 ARG 149 253 VAL 146 THR 148 254 VAL 146 ARG 149 255 VAL 146 ASN 150 256 GLN 147 ARG 149 257 GLN 147 ASN 150 258 THR 148 ASN 150 259 THR 148 GLN 151 260 ARG 149 GLN 151 261 ARG 149 GLY 152 262 ASN 150 GLY 152 263 ASN 150 ASP 153 264 GLN 151 ASP 153 265 GLN 151 HIS 154 266 GLN 151 LEU 155 267 GLY 152 HIS 154 268 GLY 152 LEU 155 269 GLY 152 LEU 156 270 ASP 153 LEU 155 271 ASP 153 LEU 156 272 ASP 153 HIS 157 273 HIS 154 LEU 156 274 HIS 154 HIS 157 275 HIS 154 SER 158 276 LEU 155 HIS 157 277 LEU 155 SER 158 278 LEU 155 THR 159 279 LEU 156 SER 158 280 LEU 156 THR 159 281 HIS 157 THR 159 282 HIS 157 ARG 160 283 SER 158 ARG 160 284 SER 158 LYS 161 285 SER 158 GLN 162 286 THR 159 LYS 161 287 THR 159 GLN 162 288 ARG 160 GLN 162 289 ARG 160 VAL 163 290 LYS 161 VAL 163 291 LYS 161 GLU 164 292 GLN 162 GLU 164 293 GLN 162 GLU 165 294 VAL 163 GLU 165 295 VAL 163 ALA 166 296 GLU 164 ALA 166 297 GLU 165 GLY 167 298 ALA 166 ASP 168 299 ALA 166 LYS 169 300 GLY 167 LYS 169 301 ASP 168 LEU 170 302 LEU 170 ALA 172 303 LEU 170 ASP 173 304 LEU 170 ASP 174 305 PRO 171 ASP 173 306 PRO 171 ASP 174 307 PRO 171 LYS 175 308 ALA 172 ASP 174 309 ALA 172 LYS 175 310 ASP 173 LYS 175 311 ASP 173 THR 176 312 ASP 174 THR 176 313 ASP 174 ALA 177 314 LYS 175 ALA 177 315 LYS 175 ILE 178 316 THR 176 ILE 178 317 THR 176 GLU 179 318 ALA 177 GLU 179 319 ALA 177 SER 180 320 ALA 177 ALA 181 321 ILE 178 SER 180 322 ILE 178 ALA 181 323 ILE 178 LEU 182 324 GLU 179 ALA 181 325 GLU 179 LEU 182 326 SER 180 LEU 182 327 SER 180 THR 183 328 SER 180 ALA 184 329 ALA 181 THR 183 330 ALA 181 ALA 184 331 ALA 181 LEU 185 332 LEU 182 ALA 184 333 LEU 182 LEU 185 334 THR 183 LEU 185 335 THR 183 GLU 186 336 THR 183 THR 187 337 ALA 184 GLU 186 338 ALA 184 THR 187 339 ALA 184 ALA 188 340 LEU 185 THR 187 341 LEU 185 ALA 188 342 GLU 186 ALA 188 343 GLU 186 LEU 189 344 THR 187 LEU 189 345 THR 187 LYS 190 346 ALA 188 LYS 190 347 LEU 189 GLY 191 348 GLY 191 ASP 193 349 GLU 192 LYS 194 350 ASP 193 ALA 195 351 ASP 193 ALA 196 352 LYS 194 ALA 196 353 LYS 194 ILE 197 354 LYS 194 GLU 198 355 ALA 195 ILE 197 356 ALA 195 GLU 198 357 ALA 195 ALA 199 358 ALA 196 GLU 198 359 ALA 196 ALA 199 360 ALA 196 LYS 200 361 ILE 197 ALA 199 362 ILE 197 LYS 200 363 ILE 197 MET 201 364 GLU 198 LYS 200 365 GLU 198 MET 201 366 ALA 199 MET 201 367 ALA 199 GLN 202 368 LYS 200 GLN 202 369 LYS 200 GLU 203 370 MET 201 GLU 203 371 MET 201 LEU 204 372 MET 201 ALA 205 373 GLN 202 LEU 204 374 GLN 202 ALA 205 375 GLN 202 GLN 206 376 GLU 203 ALA 205 377 GLU 203 GLN 206 378 LEU 204 GLN 206 379 LEU 204 VAL 207 380 ALA 205 VAL 207 381 GLN 206 SER 208 382 VAL 207 GLN 209 383 SER 208 LYS 210 384 SER 208 LEU 211 385 GLN 209 LEU 211 386 GLN 209 MET 212 387 LYS 210 MET 212 388 LYS 210 GLU 213 389 LYS 210 ILE 214 390 LEU 211 GLU 213 391 LEU 211 ILE 214 392 LEU 211 ALA 215 393 MET 212 ILE 214 394 MET 212 ALA 215 395 GLU 213 ALA 215 Hairpins: SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 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: -212.622191993633 VDW energy between peptide-group centers: -391.472729480037 Electrostatic contacts before pruning: 1 ASP 6 THR 30 -0.38390 2 VAL 7 ASN 28 -0.50799 3 VAL 7 THR 29 -0.50452 4 PRO 9 LYS 27 -0.38199 5 LEU 10 ALA 26 -0.41383 6 LEU 10 GLN 55 -0.48064 7 SER 11 ILE 25 -0.64435 8 SER 11 GLN 55 -0.94726 9 LEU 12 THR 23 -0.46890 10 LEU 12 LEU 24 -0.37251 11 LEU 12 LEU 54 -0.73104 12 GLY 13 MET 21 -0.36431 13 GLY 13 THR 22 -0.46900 14 GLY 13 VAL 53 -0.58617 15 ILE 14 MET 21 -0.43504 16 GLU 15 GLY 19 -0.37034 17 GLU 15 VAL 20 -0.85667 18 THR 16 GLY 18 -0.96333 19 GLY 19 ARG 60 -0.60405 20 VAL 20 LYS 59 -0.40709 21 VAL 20 ARG 60 -0.53041 22 PRO 32 ILE 91 -0.36266 23 THR 33 ASP 90 -0.50568 24 LYS 34 THR 88 -0.30229 25 LYS 34 PHE 89 -0.50665 26 HIS 35 THR 88 -0.47629 27 SER 36 VAL 87 -0.35799 28 PHE 39 ARG 219 -0.63263 29 SER 40 LEU 220 -0.38245 30 THR 41 LEU 220 -0.34106 31 GLU 43 ASN 45 -0.87463 32 GLU 43 PRO 79 -0.44559 33 SER 47 ASP 73 -0.34794 34 SER 47 GLY 74 -0.33534 35 ALA 48 LEU 72 -0.49126 36 VAL 49 THR 223 -0.78836 37 SER 50 PHE 70 -0.88122 38 ILE 51 GLN 69 -0.99630 39 HIS 52 GLY 68 -0.53549 40 VAL 53 SER 66 -0.71787 41 LEU 54 ASN 64 -0.32393 42 LEU 54 LYS 65 -0.50824 43 GLN 55 ASN 64 -0.31711 44 ARG 60 ALA 62 -0.92529 45 ALA 61 ASP 63 -1.00217 46 ILE 85 ALA 101 -0.34435 47 GLU 86 ALA 101 -0.34649 48 PHE 89 HIS 98 -0.38829 49 ASP 90 LEU 97 -0.58050 50 ILE 91 GLY 95 -0.43530 51 ILE 91 ILE 96 -0.46111 52 ASP 92 ASP 94 -0.83231 53 GLY 95 LYS 115 -0.34414 54 ILE 96 ILE 114 -0.36875 55 LEU 97 THR 113 -0.60074 56 HIS 98 ILE 112 -0.65283 57 VAL 99 LYS 111 -0.54013 58 SER 100 GLU 109 -0.33279 59 SER 100 GLN 110 -0.56175 60 LYS 102 GLY 107 -0.38859 61 ASP 103 ASN 105 -0.78869 62 LYS 115 SER 117 -0.85983 63 LEU 120 GLU 124 -0.43461 64 ASN 121 ASP 123 -0.99340 65 ASN 121 GLU 124 -0.56861 66 GLU 122 GLU 124 -1.35401 67 GLU 122 ILE 125 -0.63708 68 ASP 123 ILE 125 -1.35298 69 ASP 123 GLN 126 -0.64001 70 GLU 124 GLN 126 -1.70275 71 GLU 124 LYS 127 -0.68315 72 ILE 125 LYS 127 -1.23364 73 ILE 125 MET 128 -0.34549 74 GLN 126 MET 128 -0.99580 75 GLN 126 VAL 129 -0.54312 76 LYS 127 VAL 129 -1.50481 77 LYS 127 ARG 130 -0.50865 78 MET 128 ARG 130 -0.81397 79 MET 128 ASP 131 -0.47128 80 VAL 129 ASP 131 -1.16047 81 VAL 129 ALA 132 -0.34026 82 ARG 130 ALA 132 -0.65950 83 ARG 130 GLU 133 -0.31973 84 ASP 131 GLU 133 -1.36537 85 ASP 131 ALA 134 -0.42930 86 ALA 132 ALA 134 -0.86786 87 ALA 132 ASN 135 -0.46829 88 GLU 133 ASN 135 -1.14673 89 ASN 135 GLU 137 -1.41024 90 ASN 135 ALA 138 -0.55898 91 ALA 136 ALA 138 -0.98754 92 ALA 136 ASP 139 -0.44945 93 GLU 137 ASP 139 -1.32867 94 GLU 137 ARG 140 -0.47512 95 ALA 138 ARG 140 -1.12784 96 ALA 138 LYS 141 -0.61064 97 ASP 139 LYS 141 -1.37226 98 ASP 139 PHE 142 -0.52930 99 ARG 140 PHE 142 -0.93214 100 ARG 140 GLU 143 -0.56964 101 LYS 141 GLU 143 -1.55209 102 LYS 141 GLU 144 -0.40266 103 PHE 142 GLU 144 -0.79008 104 PHE 142 LEU 145 -0.33129 105 GLU 143 LEU 145 -1.33630 106 GLU 143 VAL 146 -0.39103 107 GLU 144 VAL 146 -0.79239 108 GLU 144 GLN 147 -0.37214 109 LEU 145 GLN 147 -1.10666 110 LEU 145 THR 148 -0.43451 111 VAL 146 THR 148 -0.80397 112 VAL 146 ARG 149 -0.47062 113 GLN 147 ARG 149 -1.15859 114 GLN 147 ASN 150 -0.39880 115 THR 148 ASN 150 -0.84544 116 ARG 149 GLN 151 -1.21541 117 ARG 149 GLY 152 -0.43321 118 ASN 150 GLY 152 -1.03601 119 ASN 150 ASP 153 -0.37029 120 GLN 151 ASP 153 -1.16393 121 GLN 151 HIS 154 -0.57826 122 GLY 152 HIS 154 -1.62976 123 GLY 152 LEU 155 -0.79934 124 ASP 153 LEU 155 -1.36123 125 ASP 153 LEU 156 -0.66825 126 HIS 154 LEU 156 -1.24725 127 HIS 154 HIS 157 -0.64930 128 LEU 155 HIS 157 -1.10628 129 LEU 155 SER 158 -0.51837 130 LEU 156 SER 158 -0.91567 131 LEU 156 THR 159 -0.45670 132 HIS 157 THR 159 -0.88567 133 SER 158 ARG 160 -0.58968 134 SER 158 LYS 161 -0.42229 135 THR 159 LYS 161 -1.42513 136 THR 159 GLN 162 -0.37229 137 ARG 160 GLN 162 -0.57865 138 LYS 161 VAL 163 -1.18750 139 LYS 161 GLU 164 -0.50018 140 GLN 162 GLU 164 -1.10796 141 GLN 162 GLU 165 -0.44571 142 VAL 163 GLU 165 -1.37307 143 VAL 163 ALA 166 -0.44957 144 GLU 164 ALA 166 -1.03734 145 ALA 166 ASP 168 -0.88111 146 ALA 166 LYS 169 -0.42569 147 GLY 167 LYS 169 -0.65005 148 PRO 171 ASP 173 -1.27557 149 PRO 171 ASP 174 -0.69550 150 ALA 172 ASP 174 -1.45112 151 ALA 172 LYS 175 -0.52381 152 ASP 173 LYS 175 -0.90805 153 ASP 174 THR 176 -0.79585 154 ASP 174 ALA 177 -0.34230 155 LYS 175 ALA 177 -0.96185 156 LYS 175 ILE 178 -0.42716 157 THR 176 ILE 178 -0.98375 158 THR 176 GLU 179 -0.36710 159 ALA 177 GLU 179 -0.97539 160 ALA 177 SER 180 -0.45361 161 ILE 178 SER 180 -1.22138 162 ILE 178 ALA 181 -0.56588 163 GLU 179 ALA 181 -1.17256 164 GLU 179 LEU 182 -0.46844 165 SER 180 LEU 182 -1.04937 166 SER 180 THR 183 -0.44986 167 ALA 181 THR 183 -1.10851 168 ALA 181 ALA 184 -0.51398 169 LEU 182 ALA 184 -1.18170 170 LEU 182 LEU 185 -0.51867 171 THR 183 LEU 185 -1.17232 172 THR 183 GLU 186 -0.48578 173 ALA 184 GLU 186 -1.25392 174 ALA 184 THR 187 -0.68622 175 LEU 185 THR 187 -1.51540 176 LEU 185 ALA 188 -0.64651 177 GLU 186 ALA 188 -1.15926 178 GLU 186 LEU 189 -0.37335 179 THR 187 LEU 189 -1.06374 180 ALA 188 LYS 190 -0.64259 181 ASP 193 ALA 195 -0.96226 182 ASP 193 ALA 196 -0.38828 183 LYS 194 ALA 196 -1.22297 184 LYS 194 ILE 197 -0.60426 185 ALA 195 ILE 197 -1.27998 186 ALA 195 GLU 198 -0.83645 187 ALA 196 GLU 198 -1.51060 188 ALA 196 ALA 199 -0.61069 189 ILE 197 ALA 199 -1.06097 190 ILE 197 LYS 200 -0.55715 191 GLU 198 LYS 200 -1.25957 192 GLU 198 MET 201 -0.40394 193 ALA 199 MET 201 -0.84889 194 ALA 199 GLN 202 -0.37587 195 LYS 200 GLN 202 -1.44373 196 LYS 200 GLU 203 -0.52057 197 MET 201 GLU 203 -1.21489 198 MET 201 LEU 204 -0.59837 199 GLN 202 LEU 204 -1.73001 200 GLN 202 ALA 205 -0.85698 201 GLU 203 ALA 205 -1.41776 202 GLU 203 GLN 206 -0.38042 203 LEU 204 GLN 206 -0.90522 204 LEU 204 VAL 207 -0.30375 205 ALA 205 VAL 207 -0.54136 206 SER 208 LYS 210 -1.10901 207 SER 208 LEU 211 -0.51148 208 GLN 209 LEU 211 -1.03455 209 GLN 209 MET 212 -0.42529 210 LYS 210 MET 212 -1.19346 211 LYS 210 GLU 213 -0.50003 212 LEU 211 GLU 213 -1.29942 213 LEU 211 ILE 214 -0.84683 214 MET 212 ILE 214 -1.58422 215 MET 212 ALA 215 -0.61968 216 GLU 213 ALA 215 -0.95842 Electrostatic contacts after pruning: 1 ASP 6 THR 30 -0.38390 2 VAL 7 ASN 28 -0.50799 3 PRO 9 LYS 27 -0.38199 4 LEU 10 ALA 26 -0.41383 5 SER 11 ILE 25 -0.64435 6 SER 11 GLN 55 -0.94726 7 LEU 12 THR 23 -0.46890 8 LEU 12 LEU 54 -0.73104 9 GLY 13 THR 22 -0.46900 10 GLY 13 VAL 53 -0.58617 11 ILE 14 MET 21 -0.43504 12 GLU 15 VAL 20 -0.85667 13 THR 16 GLY 18 -0.96333 14 GLY 19 ARG 60 -0.60405 15 VAL 20 LYS 59 -0.40709 16 PRO 32 ILE 91 -0.36266 17 THR 33 ASP 90 -0.50568 18 LYS 34 PHE 89 -0.50665 19 HIS 35 THR 88 -0.47629 20 SER 36 VAL 87 -0.35799 21 PHE 39 ARG 219 -0.63263 22 SER 40 LEU 220 -0.38245 23 GLU 43 ASN 45 -0.87463 24 GLU 43 PRO 79 -0.44559 25 SER 47 ASP 73 -0.34794 26 ALA 48 LEU 72 -0.49126 27 VAL 49 THR 223 -0.78836 28 SER 50 PHE 70 -0.88122 29 ILE 51 GLN 69 -0.99630 30 HIS 52 GLY 68 -0.53549 31 VAL 53 SER 66 -0.71787 32 LEU 54 LYS 65 -0.50824 33 GLN 55 ASN 64 -0.31711 34 ARG 60 ALA 62 -0.92529 35 ALA 61 ASP 63 -1.00217 36 GLU 86 ALA 101 -0.34649 37 PHE 89 HIS 98 -0.38829 38 ASP 90 LEU 97 -0.58050 39 ILE 91 ILE 96 -0.46111 40 ASP 92 ASP 94 -0.83231 41 GLY 95 LYS 115 -0.34414 42 ILE 96 ILE 114 -0.36875 43 LEU 97 THR 113 -0.60074 44 HIS 98 ILE 112 -0.65283 45 VAL 99 LYS 111 -0.54013 46 SER 100 GLN 110 -0.56175 47 LYS 102 GLY 107 -0.38859 48 ASP 103 ASN 105 -0.78869 49 LYS 115 SER 117 -0.85983 50 LEU 120 GLU 124 -0.43461 51 ASN 121 ASP 123 -0.99340 52 ASN 121 GLU 124 -0.56861 53 GLU 122 GLU 124 -1.35401 54 GLU 122 ILE 125 -0.63708 55 ASP 123 ILE 125 -1.35298 56 ASP 123 GLN 126 -0.64001 57 GLU 124 GLN 126 -1.70275 58 GLU 124 LYS 127 -0.68315 59 ILE 125 LYS 127 -1.23364 60 ILE 125 MET 128 -0.34549 61 GLN 126 MET 128 -0.99580 62 GLN 126 VAL 129 -0.54312 63 LYS 127 VAL 129 -1.50481 64 LYS 127 ARG 130 -0.50865 65 MET 128 ARG 130 -0.81397 66 MET 128 ASP 131 -0.47128 67 VAL 129 ASP 131 -1.16047 68 VAL 129 ALA 132 -0.34026 69 ARG 130 ALA 132 -0.65950 70 ARG 130 GLU 133 -0.31973 71 ASP 131 GLU 133 -1.36537 72 ASP 131 ALA 134 -0.42930 73 ALA 132 ALA 134 -0.86786 74 ALA 132 ASN 135 -0.46829 75 GLU 133 ASN 135 -1.14673 76 ASN 135 GLU 137 -1.41024 77 ASN 135 ALA 138 -0.55898 78 ALA 136 ALA 138 -0.98754 79 ALA 136 ASP 139 -0.44945 80 GLU 137 ASP 139 -1.32867 81 GLU 137 ARG 140 -0.47512 82 ALA 138 ARG 140 -1.12784 83 ALA 138 LYS 141 -0.61064 84 ASP 139 LYS 141 -1.37226 85 ASP 139 PHE 142 -0.52930 86 ARG 140 PHE 142 -0.93214 87 ARG 140 GLU 143 -0.56964 88 LYS 141 GLU 143 -1.55209 89 LYS 141 GLU 144 -0.40266 90 PHE 142 GLU 144 -0.79008 91 PHE 142 LEU 145 -0.33129 92 GLU 143 LEU 145 -1.33630 93 GLU 143 VAL 146 -0.39103 94 GLU 144 VAL 146 -0.79239 95 GLU 144 GLN 147 -0.37214 96 LEU 145 GLN 147 -1.10666 97 LEU 145 THR 148 -0.43451 98 VAL 146 THR 148 -0.80397 99 VAL 146 ARG 149 -0.47062 100 GLN 147 ARG 149 -1.15859 101 GLN 147 ASN 150 -0.39880 102 THR 148 ASN 150 -0.84544 103 ARG 149 GLN 151 -1.21541 104 ARG 149 GLY 152 -0.43321 105 ASN 150 GLY 152 -1.03601 106 ASN 150 ASP 153 -0.37029 107 GLN 151 ASP 153 -1.16393 108 GLN 151 HIS 154 -0.57826 109 GLY 152 HIS 154 -1.62976 110 GLY 152 LEU 155 -0.79934 111 ASP 153 LEU 155 -1.36123 112 ASP 153 LEU 156 -0.66825 113 HIS 154 LEU 156 -1.24725 114 HIS 154 HIS 157 -0.64930 115 LEU 155 HIS 157 -1.10628 116 LEU 155 SER 158 -0.51837 117 LEU 156 SER 158 -0.91567 118 LEU 156 THR 159 -0.45670 119 HIS 157 THR 159 -0.88567 120 SER 158 ARG 160 -0.58968 121 SER 158 LYS 161 -0.42229 122 THR 159 LYS 161 -1.42513 123 THR 159 GLN 162 -0.37229 124 ARG 160 GLN 162 -0.57865 125 LYS 161 VAL 163 -1.18750 126 LYS 161 GLU 164 -0.50018 127 GLN 162 GLU 164 -1.10796 128 GLN 162 GLU 165 -0.44571 129 VAL 163 GLU 165 -1.37307 130 VAL 163 ALA 166 -0.44957 131 GLU 164 ALA 166 -1.03734 132 ALA 166 ASP 168 -0.88111 133 ALA 166 LYS 169 -0.42569 134 GLY 167 LYS 169 -0.65005 135 PRO 171 ASP 173 -1.27557 136 PRO 171 ASP 174 -0.69550 137 ALA 172 ASP 174 -1.45112 138 ALA 172 LYS 175 -0.52381 139 ASP 173 LYS 175 -0.90805 140 ASP 174 THR 176 -0.79585 141 ASP 174 ALA 177 -0.34230 142 LYS 175 ALA 177 -0.96185 143 LYS 175 ILE 178 -0.42716 144 THR 176 ILE 178 -0.98375 145 THR 176 GLU 179 -0.36710 146 ALA 177 GLU 179 -0.97539 147 ALA 177 SER 180 -0.45361 148 ILE 178 SER 180 -1.22138 149 ILE 178 ALA 181 -0.56588 150 GLU 179 ALA 181 -1.17256 151 GLU 179 LEU 182 -0.46844 152 SER 180 LEU 182 -1.04937 153 SER 180 THR 183 -0.44986 154 ALA 181 THR 183 -1.10851 155 ALA 181 ALA 184 -0.51398 156 LEU 182 ALA 184 -1.18170 157 LEU 182 LEU 185 -0.51867 158 THR 183 LEU 185 -1.17232 159 THR 183 GLU 186 -0.48578 160 ALA 184 GLU 186 -1.25392 161 ALA 184 THR 187 -0.68622 162 LEU 185 THR 187 -1.51540 163 LEU 185 ALA 188 -0.64651 164 GLU 186 ALA 188 -1.15926 165 GLU 186 LEU 189 -0.37335 166 THR 187 LEU 189 -1.06374 167 ALA 188 LYS 190 -0.64259 168 ASP 193 ALA 195 -0.96226 169 ASP 193 ALA 196 -0.38828 170 LYS 194 ALA 196 -1.22297 171 LYS 194 ILE 197 -0.60426 172 ALA 195 ILE 197 -1.27998 173 ALA 195 GLU 198 -0.83645 174 ALA 196 GLU 198 -1.51060 175 ALA 196 ALA 199 -0.61069 176 ILE 197 ALA 199 -1.06097 177 ILE 197 LYS 200 -0.55715 178 GLU 198 LYS 200 -1.25957 179 GLU 198 MET 201 -0.40394 180 ALA 199 MET 201 -0.84889 181 ALA 199 GLN 202 -0.37587 182 LYS 200 GLN 202 -1.44373 183 LYS 200 GLU 203 -0.52057 184 MET 201 GLU 203 -1.21489 185 MET 201 LEU 204 -0.59837 186 GLN 202 LEU 204 -1.73001 187 GLN 202 ALA 205 -0.85698 188 GLU 203 ALA 205 -1.41776 189 GLU 203 GLN 206 -0.38042 190 LEU 204 GLN 206 -0.90522 191 LEU 204 VAL 207 -0.30375 192 ALA 205 VAL 207 -0.54136 193 SER 208 LYS 210 -1.10901 194 SER 208 LEU 211 -0.51148 195 GLN 209 LEU 211 -1.03455 196 GLN 209 MET 212 -0.42529 197 LYS 210 MET 212 -1.19346 198 LYS 210 GLU 213 -0.50003 199 LEU 211 GLU 213 -1.29942 200 LEU 211 ILE 214 -0.84683 201 MET 212 ILE 214 -1.58422 202 MET 212 ALA 215 -0.61968 203 GLU 213 ALA 215 -0.95842 Helix 1 121 135 Helix 2 136 151 Helix 3 152 160 Helix 4 173 190 Helix 5 193 208 Helix 6 209 215 antiparallel beta 1 8 11 27 24 antiparallel beta 2 10 13 55 52 antiparallel beta 3 11 15 23 19 antiparallel beta 4 31 36 91 86 antiparallel beta 5 49 52 70 67 antiparallel beta 6 52 55 66 63 antiparallel beta 7 88 91 98 95 antiparallel beta 8 94 100 115 109 UNRES seq: beta 9 12 28 25 beta 11 14 56 53 beta 12 16 24 20 beta 32 37 92 87 beta 50 53 71 68 beta 53 56 67 64 beta 89 92 99 96 beta 95 101 116 110 helix 122 136 helix 137 152 helix 153 161 helix 174 191 helix 194 209 helix 210 216 =================================== Timing =================================== MD calculations setup: 1.05469E+00 Energy & gradient evaluation: 3.09230E+02 Stochastic MD setup: 0.00000E+00 Stochastic MD step setup: 0.00000E+00 MD steps: 3.29855E+02 ============================ End of MD calculation =========================== CG processor 0 is finishing work. Total wall clock time 330.933593750000 sec