X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMultichain%2F1DKZ%2Fber%2Foutputs%2F1DKZ-gab-ber.out_GB000;fp=examples%2Funres%2FMultichain%2F1DKZ%2Fber%2Foutputs%2F1DKZ-gab-ber.out_GB000;h=be0ac5cddaf038706c13b36425a50c96ea714a98;hp=0000000000000000000000000000000000000000;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/Multichain/1DKZ/ber/outputs/1DKZ-gab-ber.out_GB000 b/examples/unres/Multichain/1DKZ/ber/outputs/1DKZ-gab-ber.out_GB000 new file mode 100644 index 0000000..be0ac5c --- /dev/null +++ b/examples/unres/Multichain/1DKZ/ber/outputs/1DKZ-gab-ber.out_GB000 @@ -0,0 +1,89285 @@ +-------------------------------------------------------------------------------- + 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 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-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