X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2FMultichain%2F1DKZ-gab-ber.out_GB000;fp=examples%2Funres%2FMD%2FMultichain%2F1DKZ-gab-ber.out_GB000;h=0000000000000000000000000000000000000000;hp=be0ac5cddaf038706c13b36425a50c96ea714a98;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/Multichain/1DKZ-gab-ber.out_GB000 b/examples/unres/MD/Multichain/1DKZ-gab-ber.out_GB000 deleted file mode 100644 index be0ac5c..0000000 --- a/examples/unres/MD/Multichain/1DKZ-gab-ber.out_GB000 +++ /dev/null @@ -1,89285 +0,0 @@ --------------------------------------------------------------------------------- - FILE ASSIGNMENT --------------------------------------------------------------------------------- - Input file : 1DKZ-gab-ber.inp - Output file : 1DKZ-gab-ber.out_GB000 - - Sidechain potential file : - /users/adam/unres/PARAM/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k - SCp potential file : /users/adam/unres/PARAM/scp.parm - Electrostatic potential file : /users/adam/unres/PARAM/electr_631Gdp.parm - Cumulant coefficient file : - /users/adam/unres/PARAM/fourier_opt.parm.1igd_hc_iter3_3 - Torsional parameter file : /users/adam/unres/PARAM/torsion_631Gdp.parm - Double torsional parameter file : - /users/adam/unres/PARAM/torsion_double_631Gdp.parm - SCCOR parameter file : /users/adam/unres/PARAM/rotcorr_AM1.parm - Bond & inertia constant file : /users/adam/unres/PARAM/bond.parm - Bending parameter file : /users/adam/unres/PARAM/thetaml.5parm - Rotamer parameter file : /users/adam/unres/PARAM/scgauss.parm - Threading database : /users/adam/unres/PARAM/patterns.cart --------------------------------------------------------------------------------- -******************************************************************************** -United-residue force field calculation - parallel job. -******************************************************************************** - ### LAST MODIFIED 4/25/08 7:29PM by adam - ++++ Compile info ++++ - Version 2.3 build 3385 - compiled Mon Feb 20 13:36:59 2012 - compiled by aks255@matrix.chem.cornell.edu - OS name: Linux - OS release: 2.6.34.8-68.fc13.x86_64 - OS version: #1 SMP Thu Feb 17 15:03:58 UTC 2011 - flags: - CPPFLAGS = -DLINUX -DUNRES -DMP -DMPI \\ - -DPGI -DSPLITELE -DISNAN -DAMD64 \\ - -DPROCOR -DLANG0 \\ - -DCRYST_BOND -DCRYST_THETA -DCRYST_SC - INSTALL_DIR = /users/software/mpich-1.2.7p1_int... - FC= ifort - OPT = -O3 -ip -w - CFLAGS = -DSGI -c - FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include - FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)... - FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include - FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ... - BIN = ../bin/unres_Tc_procor_oldparm_em64-D-sym... - LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf_em64/l... - ARCH = LINUX - PP = /lib/cpp -P - object = unres.o arcos.o cartprint.o chainbuild... - ++++ End of compile info ++++ - -Potential is GB , exponents are 6 12 - -Disulfide bridge parameters: -S-S bridge energy: -5.50 -d0cm: 3.78 akcm: 15.10 -akth: 11.00 akct: 12.00 -v1ss: -1.08 v2ss: 7.61 v3ss: 13.70 - MPI: node= 0 iseed= -3059743 - ran_num 0.781354584299726 -RMSDBC = 3.0 -RMSDBC1 = 0.5 -RMSDBC1MAX = 1.5 -DRMS = 0.1 -RMSDBCM = 3.0 -Time limit (min): 960.0 - RESCALE_MODE 1 - DISTCHAINMAX 100.000000000000 -Library routine used to diagonalize matrices. - -=========================== Parameters of the MD run =========================== - -The units are: -positions: angstrom, time: 48.9 fs -velocity: angstrom/(48.9 fs), acceleration: angstrom/(48.9 fs)**2 -energy: kcal/mol, temperature: K - - Number of time steps: 10000 - Initial time step of numerical integration: 0.00100 natural units - 0.04890 fs -A-MTS algorithm used; initial time step for fast-varying short-range forces split into 1 steps. -Short-range force cutoff 2.00 lambda 0.30 -Maximum acceleration threshold to reduce the time step/increase split number: 10.00000 -Maximum predicted energy drift to reduce the timestep/increase split number: 10.00000 - Maximum velocity threshold to reduce velocities: 20.00000 - Frequency of property output: 10 - Frequency of coordinate output: 100 -Berendsen bath calculation - Temperature: 50.00000 - Coupling constant (tau): 1.00000 -Momenta will be reset at zero every 1000 steps -Velocities will be reset at random every 1000 steps - -============================== End of MD run setup ============================= - - -Energy-term weights (unscaled): - -WSCC= 1.352790 (SC-SC) -WSCP= 1.593040 (SC-p) -WELEC= 0.715340 (p-p electr) -WVDWPP= 0.113710 (p-p VDW) -WBOND= 1.000000 (stretching) -WANG= 1.138730 (bending) -WSCLOC= 0.162580 (SC local) -WTOR= 1.985990 (torsional) -WTORD= 1.570690 (double torsional) -WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) -WEL_LOC= 0.160360 (multi-body 3-rd order) -WCORR4= 0.428870 (multi-body 4th order) -WCORR5= 0.000000 (multi-body 5th order) -WCORR6= 0.000000 (multi-body 6th order) -WSCCOR= 0.000000 (back-scloc correlation) -WTURN3= 1.687220 (turns, 3rd order) -WTURN4= 0.662300 (turns, 4th order) -WTURN6= 0.000000 (turns, 6th order) - -Hydrogen-bonding correlation between contact pairs of peptide groups - -Scaling factor of 1,4 SC-p interactions: 0.400 -General scaling factor of SC-p interactions: 1.000 - -Energy-term weights (scaled): - -WSCC= 1.352790 (SC-SC) -WSCP= 1.593040 (SC-p) -WELEC= 1.095840 (p-p electr) -WVDWPP= 0.113710 (p-p VDW) -WBOND= 1.000000 (stretching) -WANG= 1.138730 (bending) -WSCLOC= 0.162580 (SC local) -WTOR= 3.042368 (torsional) -WTORD= 1.889640 (double torsional) -WSTRAIN= 1.000000 (SS bridges & dist. cnstr.) -WEL_LOC= 0.192923 (multi-body 3-rd order) -WCORR4= 0.462146 (multi-body 4th order) -WCORR5= 0.000000 (multi-body 5th order) -WCORR6= 0.000000 (multi-body 6th order) -WSCCOR= 0.000000 (back-scloc correlatkion) -WTURN3= 2.029833 (turns, 3rd order) -WTURN4= 0.713688 (turns, 4th order) -WTURN6= 0.000000 (turns, 6th order) - Reference temperature for weights calculation: 300.000000000000 - Parameters of the SS-bond potential: - D0CM 3.78000000000000 AKCM 15.1000000000000 AKTH - 11.0000000000000 AKCT 12.0000000000000 - V1SS -1.08000000000000 V2SS 7.61000000000000 V3SS - 13.7000000000000 - EBR -5.50000000000000 -PDB data will be read from file 1DKZ.pdb - 2 6 VAL 65.777 121.306 46.779 - 3 5 LEU 65.714 123.947 44.045 - 4 5 LEU 65.434 121.192 41.436 - 5 5 LEU 64.778 117.442 41.198 - 6 16 ASP 66.110 114.854 38.743 - 7 6 VAL 62.982 113.037 37.571 - 8 11 THR 61.870 110.458 35.021 - 9 20 PRO 59.695 112.289 32.485 - 10 5 LEU 57.857 109.143 31.317 - 11 12 SER 57.121 105.673 32.685 - 12 5 LEU 59.700 102.881 32.202 - 13 10 GLY 58.770 99.204 31.989 - 14 4 ILE 58.655 96.082 29.850 - 15 15 GLU 56.418 94.330 27.399 - 16 11 THR 54.304 91.528 28.856 - 17 2 MET 52.016 88.922 27.234 - 18 10 GLY 49.294 90.540 25.151 - 19 10 GLY 51.631 93.257 23.870 - 20 6 VAL 50.920 95.521 26.827 - 21 2 MET 53.421 97.781 28.572 - 22 11 THR 53.949 96.882 32.198 - 23 11 THR 55.474 99.726 34.197 - 24 5 LEU 58.410 99.117 36.528 - 25 4 ILE 59.214 102.797 37.264 - 26 9 ALA 56.392 105.341 37.161 - 27 19 LYS 56.382 108.743 35.505 - 28 14 ASN 57.822 111.611 37.547 - 29 11 THR 59.804 109.382 39.849 - 30 11 THR 62.903 111.025 41.279 - 31 4 ILE 66.204 109.242 40.680 - 32 20 PRO 68.231 107.368 41.802 - 33 11 THR 65.576 104.663 42.126 - 34 19 LYS 65.455 100.853 41.987 - 35 17 HIS 62.275 98.815 41.474 - 36 12 SER 61.700 95.126 40.751 - 37 13 GLN 58.911 92.695 39.878 - 38 6 VAL 58.829 88.952 39.192 - 39 3 PHE 57.427 87.661 35.908 - 40 12 SER 57.120 84.186 34.419 - 41 11 THR 56.934 82.270 31.154 - 42 9 ALA 53.898 82.384 28.872 - 43 15 GLU 54.390 78.840 27.508 - 44 16 ASP 55.146 75.362 28.902 - 45 14 ASN 58.804 74.371 28.643 - 46 13 GLN 59.739 77.922 27.550 - 47 12 SER 63.534 78.166 27.595 - 48 9 ALA 63.951 81.936 27.358 - 49 6 VAL 62.139 85.228 27.922 - 50 12 SER 62.654 88.418 25.924 - 51 4 ILE 62.916 91.644 27.933 - 52 17 HIS 61.747 94.530 25.775 - 53 6 VAL 62.427 97.786 27.640 - 54 5 LEU 59.887 100.550 27.051 - 55 13 GLN 59.557 104.267 27.811 - 56 10 GLY 56.140 105.914 27.545 - 57 15 GLU 52.596 106.292 28.892 - 58 18 ARG 50.698 104.104 26.420 - 59 19 LYS 49.063 100.785 27.334 - 60 18 ARG 50.090 99.192 24.051 - 61 9 ALA 53.798 98.353 24.178 - 62 9 ALA 54.100 99.174 20.457 - 63 16 ASP 52.947 102.766 21.053 - 64 14 ASN 55.817 103.387 23.444 - 65 19 LYS 59.449 104.221 22.875 - 66 12 SER 61.564 101.096 22.638 - 67 5 LEU 64.786 101.487 24.592 - 68 10 GLY 66.133 98.093 23.540 - 69 13 GLN 65.789 94.372 24.270 - 70 3 PHE 67.742 91.309 25.329 - 71 14 ASN 67.024 87.667 26.165 - 72 5 LEU 67.527 85.580 29.277 - 73 16 ASP 67.912 81.892 28.309 - 74 10 GLY 68.633 78.640 30.149 - 75 4 ILE 65.219 78.468 31.805 - 76 14 ASN 64.709 74.811 32.799 - 77 20 PRO 61.604 72.848 31.693 - 78 9 ALA 58.559 73.831 33.736 - 79 20 PRO 54.845 74.429 33.375 - 80 18 ARG 53.988 77.909 32.098 - 81 10 GLY 53.780 80.487 34.886 - 82 2 MET 56.066 78.613 37.248 - 83 20 PRO 59.512 80.084 36.498 - 84 13 GLN 60.474 83.192 38.501 - 85 4 ILE 62.178 85.798 36.347 - 86 15 GLU 62.950 88.805 38.495 - 87 6 VAL 63.241 91.976 36.432 - 88 11 THR 64.896 94.989 38.053 - 89 3 PHE 65.006 98.580 36.758 - 90 16 ASP 67.772 100.582 38.456 - 91 4 ILE 68.428 104.246 37.623 - 92 16 ASP 71.556 105.659 39.253 - 93 9 ALA 72.628 109.212 40.167 - 94 16 ASP 74.133 109.680 36.691 - 95 10 GLY 70.736 108.878 35.175 - 96 4 ILE 71.871 105.583 33.607 - 97 5 LEU 69.172 102.861 33.535 - 98 17 HIS 70.333 99.323 34.342 - 99 6 VAL 67.745 96.618 33.521 -100 12 SER 68.356 93.045 34.688 -101 9 ALA 66.487 89.727 34.408 -102 19 LYS 67.337 86.883 36.759 -103 16 ASP 66.054 83.311 36.798 -104 19 LYS 65.653 82.464 40.475 -105 14 ASN 65.977 78.690 39.896 -106 12 SER 69.249 78.787 37.964 -107 10 GLY 70.564 82.109 39.174 -108 19 LYS 71.393 83.115 35.600 -109 15 GLU 71.109 86.841 34.794 -110 13 GLN 71.256 89.058 31.719 -111 19 LYS 71.447 92.839 31.669 -112 4 ILE 71.045 95.833 29.391 -113 11 THR 72.361 99.286 30.198 -114 4 ILE 70.720 102.391 28.738 -115 19 LYS 72.532 105.760 28.658 -116 9 ALA 70.761 108.731 30.281 -117 12 SER 70.497 110.477 26.914 -118 12 SER 68.553 107.603 25.349 -119 10 GLY 64.788 107.549 25.064 -120 5 LEU 62.566 110.423 23.972 -121 14 ASN 63.621 114.078 23.854 -122 15 GLU 61.793 116.973 25.556 -123 16 ASP 59.259 117.673 22.803 -124 15 GLU 58.630 113.955 22.228 -125 4 ILE 57.935 113.625 25.954 -126 13 GLN 55.308 116.351 25.615 -127 19 LYS 53.827 114.630 22.560 -128 2 MET 53.714 111.291 24.450 -129 6 VAL 51.800 112.797 27.354 -130 18 ARG 49.461 114.490 24.850 -131 16 ASP 48.734 111.295 22.905 -132 9 ALA 48.278 109.211 26.051 -133 15 GLU 45.572 111.640 27.172 -134 9 ALA 44.081 111.795 23.698 -135 14 ASN 43.873 107.979 23.647 -136 9 ALA 42.887 107.271 27.245 -137 15 GLU 39.694 105.475 26.192 -138 9 ALA 41.244 103.458 23.359 -139 16 ASP 43.950 102.377 25.807 -140 18 ARG 41.353 101.334 28.371 -141 19 LYS 39.644 99.243 25.686 -142 3 PHE 42.994 97.686 24.727 -143 15 GLU 43.764 96.913 28.369 -144 15 GLU 40.447 95.152 28.966 -145 5 LEU 40.838 93.240 25.677 -146 6 VAL 44.201 91.869 26.829 -147 13 GLN 42.724 91.090 30.268 -148 11 THR 40.005 89.087 28.506 -149 18 ARG 42.401 87.372 26.095 -150 14 ASN 44.775 86.424 28.914 -151 13 GLN 41.905 85.082 31.067 -152 10 GLY 40.704 83.019 28.108 -153 16 ASP 44.237 81.707 27.505 -154 17 HIS 44.452 80.585 31.142 -155 5 LEU 41.059 78.912 30.816 -156 5 LEU 42.080 77.173 27.616 -157 17 HIS 45.452 76.042 29.023 -158 12 SER 44.036 74.972 32.406 -159 11 THR 41.048 73.125 31.003 -160 18 ARG 43.289 71.112 28.653 -161 19 LYS 45.520 70.075 31.578 -162 13 GLN 42.488 69.097 33.616 -163 6 VAL 40.986 67.001 30.787 -164 15 GLU 44.183 64.955 30.578 -165 15 GLU 44.394 64.590 34.348 -166 9 ALA 40.770 63.442 34.431 -167 10 GLY 41.146 60.838 31.692 -168 16 ASP 38.403 58.200 31.920 -169 19 LYS 36.905 60.009 34.894 -170 5 LEU 35.426 62.458 32.399 -171 20 PRO 32.190 61.187 30.732 -172 9 ALA 32.213 61.062 26.913 -173 16 ASP 29.305 63.515 26.447 -174 16 ASP 31.118 66.030 28.656 -175 19 LYS 34.505 65.648 26.989 -176 11 THR 32.932 66.140 23.572 -177 9 ALA 31.232 69.391 24.570 -178 4 ILE 34.303 70.613 26.441 -179 15 GLU 36.725 69.943 23.613 -180 12 SER 34.537 71.605 20.998 -181 9 ALA 34.327 74.647 23.281 -182 5 LEU 38.103 74.595 23.724 -183 11 THR 38.675 74.584 19.976 -184 9 ALA 36.192 77.441 19.593 -185 5 LEU 37.893 79.348 22.420 -186 15 GLU 41.346 78.912 20.898 -187 11 THR 40.060 80.306 17.599 -188 9 ALA 38.534 83.299 19.382 -189 5 LEU 41.794 84.044 21.196 -190 19 LYS 43.416 84.512 17.763 -191 10 GLY 41.125 87.459 17.008 -192 15 GLU 40.423 90.920 18.439 -193 16 ASP 36.739 90.503 19.277 -194 19 LYS 36.356 90.691 23.064 -195 9 ALA 32.712 89.676 23.045 -196 9 ALA 33.563 86.624 20.939 -197 4 ILE 36.319 85.561 23.364 -198 15 GLU 33.956 86.070 26.298 -199 9 ALA 31.272 84.068 24.461 -200 19 LYS 33.560 81.083 24.092 -201 2 MET 34.753 81.310 27.708 -202 13 GLN 31.082 81.343 28.705 -203 15 GLU 30.277 78.257 26.621 -204 5 LEU 33.256 76.495 28.207 -205 9 ALA 32.009 77.494 31.675 -206 13 GLN 28.566 76.123 30.803 -207 6 VAL 29.748 72.687 29.658 -208 12 SER 32.700 72.060 32.019 -209 13 GLN 30.744 71.543 35.272 -210 19 LYS 31.518 67.819 35.552 -211 5 LEU 35.191 68.393 34.674 -212 2 MET 35.424 71.106 37.323 -213 15 GLU 33.930 68.743 39.917 -214 4 ILE 36.492 66.054 39.066 -215 9 ALA 39.458 68.439 38.828 -216 13 GLN 38.436 69.996 42.145 -218 14 ASN 51.409 86.848 38.000 -219 18 ARG 52.535 88.441 34.691 -220 5 LEU 53.957 86.385 31.774 -221 5 LEU 56.663 87.085 29.164 -222 5 LEU 56.996 85.756 25.610 -223 11 THR 60.168 84.413 23.938 -224 10 GLY 61.287 86.364 20.727 - Nres: 224 - 1 21 D 66.057 124.061 49.388 66.057 124.061 49.388 - 2 6 VAL 65.777 121.306 46.779 66.053 121.635 47.396 - 3 5 LEU 65.714 123.947 44.045 66.613 125.697 43.189 - 4 5 LEU 65.434 121.192 41.436 65.925 121.288 40.864 - 5 5 LEU 64.778 117.442 41.198 63.279 116.967 42.649 - 6 16 ASP 66.110 114.854 38.743 68.068 114.870 39.056 - 7 6 VAL 62.982 113.037 37.571 61.936 114.015 37.881 - 8 11 THR 61.870 110.458 35.021 61.699 109.129 35.619 - 9 20 PRO 59.695 112.289 32.485 60.900 112.223 31.770 - 10 5 LEU 57.857 109.143 31.317 57.615 109.638 29.269 - 11 12 SER 57.121 105.673 32.685 55.891 105.493 32.963 - 12 5 LEU 59.700 102.881 32.202 61.523 103.917 32.343 - 13 10 GLY 58.770 99.204 31.989 58.770 99.204 31.989 - 14 4 ILE 58.655 96.082 29.850 59.286 94.641 30.947 - 15 15 GLU 56.418 94.330 27.399 55.999 93.755 24.737 - 16 11 THR 54.304 91.528 28.856 53.891 91.977 30.171 - 17 2 MET 52.016 88.922 27.234 50.806 86.755 27.746 - 18 10 GLY 49.294 90.540 25.151 49.294 90.540 25.151 - 19 10 GLY 51.631 93.257 23.870 51.631 93.257 23.870 - 20 6 VAL 50.920 95.521 26.827 50.112 95.238 28.019 - 21 2 MET 53.421 97.781 28.572 54.726 100.073 29.017 - 22 11 THR 53.949 96.882 32.198 53.800 95.571 32.802 - 23 11 THR 55.474 99.726 34.197 54.933 101.061 34.384 - 24 5 LEU 58.410 99.117 36.528 59.239 97.450 36.116 - 25 4 ILE 59.214 102.797 37.264 61.091 103.101 37.572 - 26 9 ALA 56.392 105.341 37.161 55.885 105.418 37.716 - 27 19 LYS 56.382 108.743 35.505 54.527 110.832 34.270 - 28 14 ASN 57.822 111.611 37.547 56.578 112.951 36.852 - 29 11 THR 59.804 109.382 39.849 59.763 107.927 39.994 - 30 11 THR 62.903 111.025 41.279 62.590 111.693 42.518 - 31 4 ILE 66.204 109.242 40.680 66.649 109.365 38.804 - 32 20 PRO 68.231 107.368 41.802 69.169 107.847 42.715 - 33 11 THR 65.576 104.663 42.126 64.287 104.906 41.488 - 34 19 LYS 65.455 100.853 41.987 67.495 98.524 42.930 - 35 17 HIS 62.275 98.815 41.474 60.813 101.121 41.814 - 36 12 SER 61.700 95.126 40.751 62.770 94.752 41.285 - 37 13 GLN 58.911 92.695 39.878 56.457 93.338 38.743 - 38 6 VAL 58.829 88.952 39.192 59.120 87.876 40.142 - 39 3 PHE 57.427 87.661 35.908 57.515 90.471 35.060 - 40 12 SER 57.120 84.186 34.419 56.543 83.173 34.923 - 41 11 THR 56.934 82.270 31.154 57.709 81.066 31.294 - 42 9 ALA 53.898 82.384 28.872 53.824 82.882 28.296 - 43 15 GLU 54.390 78.840 27.508 54.619 78.827 26.773 - 44 16 ASP 55.146 75.362 28.902 53.436 74.422 29.327 - 45 14 ASN 58.804 74.371 28.643 59.751 72.873 27.701 - 46 13 GLN 59.739 77.922 27.550 58.769 80.572 27.430 - 47 12 SER 63.534 78.166 27.595 64.122 77.801 26.535 - 48 9 ALA 63.951 81.936 27.358 64.425 82.079 26.767 - 49 6 VAL 62.139 85.228 27.922 61.914 85.331 29.383 - 50 12 SER 62.654 88.418 25.924 62.416 88.124 24.723 - 51 4 ILE 62.916 91.644 27.933 63.441 91.488 29.514 - 52 17 HIS 61.747 94.530 25.775 60.574 95.704 23.582 - 53 6 VAL 62.427 97.786 27.640 63.637 98.138 28.375 - 54 5 LEU 59.887 100.550 27.051 58.321 99.258 26.267 - 55 13 GLN 59.557 104.267 27.811 61.156 106.582 27.722 - 56 10 GLY 56.140 105.914 27.545 56.140 105.914 27.545 - 57 15 GLU 52.596 106.292 28.892 53.005 107.662 30.483 - 58 18 ARG 50.698 104.104 26.420 49.534 105.306 23.894 - 59 19 LYS 49.063 100.785 27.334 47.951 101.870 29.093 - 60 18 ARG 50.090 99.192 24.051 47.954 98.603 21.181 - 61 9 ALA 53.798 98.353 24.178 54.085 97.649 24.254 - 62 9 ALA 54.100 99.174 20.457 53.700 98.829 19.903 - 63 16 ASP 52.947 102.766 21.053 51.019 102.606 20.637 - 64 14 ASN 55.817 103.387 23.444 54.869 102.913 25.115 - 65 19 LYS 59.449 104.221 22.875 61.737 105.425 22.107 - 66 12 SER 61.564 101.096 22.638 61.890 100.127 21.913 - 67 5 LEU 64.786 101.487 24.592 64.454 102.774 26.208 - 68 10 GLY 66.133 98.093 23.540 66.133 98.093 23.540 - 69 13 GLN 65.789 94.372 24.270 64.258 93.099 22.243 - 70 3 PHE 67.742 91.309 25.329 67.932 91.922 28.248 - 71 14 ASN 67.024 87.667 26.165 66.593 87.094 24.316 - 72 5 LEU 67.527 85.580 29.277 67.379 85.394 31.338 - 73 16 ASP 67.912 81.892 28.309 69.559 81.459 27.216 - 74 10 GLY 68.633 78.640 30.149 68.633 78.640 30.149 - 75 4 ILE 65.219 78.468 31.805 63.953 79.900 31.677 - 76 14 ASN 64.709 74.811 32.799 66.218 74.406 34.009 - 77 20 PRO 61.604 72.848 31.693 62.626 71.882 31.575 - 78 9 ALA 58.559 73.831 33.736 58.803 74.370 34.218 - 79 20 PRO 54.845 74.429 33.375 54.826 73.637 34.527 - 80 18 ARG 53.988 77.909 32.098 50.799 79.496 31.081 - 81 10 GLY 53.780 80.487 34.886 53.780 80.487 34.886 - 82 2 MET 56.066 78.613 37.248 55.232 76.893 38.102 - 83 20 PRO 59.512 80.084 36.498 59.226 79.583 35.226 - 84 13 GLN 60.474 83.192 38.501 60.163 82.402 41.120 - 85 4 ILE 62.178 85.798 36.347 62.326 85.299 34.786 - 86 15 GLU 62.950 88.805 38.495 64.163 89.549 40.863 - 87 6 VAL 63.241 91.976 36.432 62.542 92.192 35.178 - 88 11 THR 64.896 94.989 38.053 65.797 94.789 39.181 - 89 3 PHE 65.006 98.580 36.758 63.142 98.611 34.397 - 90 16 ASP 67.772 100.582 38.456 69.433 100.436 39.526 - 91 4 ILE 68.428 104.246 37.623 67.016 105.176 36.706 - 92 16 ASP 71.556 105.659 39.253 73.038 105.354 37.970 - 93 9 ALA 72.628 109.212 40.167 73.163 109.377 40.681 - 94 16 ASP 74.133 109.680 36.691 76.021 109.136 36.893 - 95 10 GLY 70.736 108.878 35.175 70.736 108.878 35.175 - 96 4 ILE 71.871 105.583 33.607 73.740 105.286 33.397 - 97 5 LEU 69.172 102.861 33.535 67.183 102.298 33.007 - 98 17 HIS 70.333 99.323 34.342 72.644 100.389 35.311 - 99 6 VAL 67.745 96.618 33.521 66.587 96.761 32.625 -100 12 SER 68.356 93.045 34.688 68.741 92.980 35.899 -101 9 ALA 66.487 89.727 34.408 66.222 89.546 33.716 -102 19 LYS 67.337 86.883 36.759 68.924 87.171 39.356 -103 16 ASP 66.054 83.311 36.798 65.906 81.478 36.038 -104 19 LYS 65.653 82.464 40.475 63.880 84.522 42.153 -105 14 ASN 65.977 78.690 39.896 65.801 76.975 38.877 -106 12 SER 69.249 78.787 37.964 69.028 79.050 36.752 -107 10 GLY 70.564 82.109 39.174 70.564 82.109 39.174 -108 19 LYS 71.393 83.115 35.600 71.808 80.789 33.453 -109 15 GLU 71.109 86.841 34.794 71.672 89.072 36.389 -110 13 GLN 71.256 89.058 31.719 72.088 87.961 30.025 -111 19 LYS 71.447 92.839 31.669 73.061 93.759 34.054 -112 4 ILE 71.045 95.833 29.391 69.750 96.294 28.050 -113 11 THR 72.361 99.286 30.198 73.579 99.440 30.941 -114 4 ILE 70.720 102.391 28.738 68.922 101.947 28.329 -115 19 LYS 72.532 105.760 28.658 74.070 106.225 26.204 -116 9 ALA 70.761 108.731 30.281 71.076 109.173 30.809 -117 12 SER 70.497 110.477 26.914 71.612 110.481 26.313 -118 12 SER 68.553 107.603 25.349 69.236 106.545 25.415 -119 10 GLY 64.788 107.549 25.064 64.788 107.549 25.064 -120 5 LEU 62.566 110.423 23.972 60.643 109.670 23.514 -121 14 ASN 63.621 114.078 23.854 63.374 114.781 21.994 -122 15 GLU 61.793 116.973 25.556 62.102 117.642 25.726 -123 16 ASP 59.259 117.673 22.803 59.809 119.186 21.657 -124 15 GLU 58.630 113.955 22.228 60.726 112.807 20.820 -125 4 ILE 57.935 113.625 25.954 59.277 113.796 27.318 -126 13 GLN 55.308 116.351 25.615 55.453 117.069 25.423 -127 19 LYS 53.827 114.630 22.560 53.816 113.083 19.955 -128 2 MET 53.714 111.291 24.450 54.433 109.294 24.988 -129 6 VAL 51.800 112.797 27.354 52.181 113.594 28.517 -130 18 ARG 49.461 114.490 24.850 51.528 117.107 22.987 -131 16 ASP 48.734 111.295 22.905 49.781 111.223 21.232 -132 9 ALA 48.278 109.211 26.051 48.769 109.158 26.632 -133 15 GLU 45.572 111.640 27.172 45.706 112.349 27.396 -134 9 ALA 44.081 111.795 23.698 44.466 112.001 23.075 -135 14 ASN 43.873 107.979 23.647 44.951 107.879 21.995 -136 9 ALA 42.887 107.271 27.245 42.704 107.779 27.776 -137 15 GLU 39.694 105.475 26.192 39.079 105.805 25.876 -138 9 ALA 41.244 103.458 23.359 41.601 103.760 22.756 -139 16 ASP 43.950 102.377 25.807 45.640 103.382 25.649 -140 18 ARG 41.353 101.334 28.371 38.911 102.338 31.201 -141 19 LYS 39.644 99.243 25.686 37.145 100.073 24.795 -142 3 PHE 42.994 97.686 24.727 45.843 97.048 24.142 -143 15 GLU 43.764 96.913 28.369 43.839 97.415 28.938 -144 15 GLU 40.447 95.152 28.966 37.958 96.403 28.470 -145 5 LEU 40.838 93.240 25.677 40.993 93.087 23.594 -146 6 VAL 44.201 91.869 26.829 45.557 92.410 26.746 -147 13 GLN 42.724 91.090 30.268 42.056 91.516 32.619 -148 11 THR 40.005 89.087 28.506 38.781 89.514 27.843 -149 18 ARG 42.401 87.372 26.095 42.822 87.725 25.571 -150 14 ASN 44.775 86.424 28.914 46.306 87.714 28.910 -151 13 GLN 41.905 85.082 31.067 40.444 87.065 32.434 -152 10 GLY 40.704 83.019 28.108 40.704 83.019 28.108 -153 16 ASP 44.237 81.707 27.505 46.209 81.774 27.283 -154 17 HIS 44.452 80.585 31.142 44.014 80.424 33.805 -155 5 LEU 41.059 78.912 30.816 39.032 79.425 31.074 -156 5 LEU 42.080 77.173 27.616 42.708 77.203 25.609 -157 17 HIS 45.452 76.042 29.023 48.109 76.101 29.717 -158 12 SER 44.036 74.972 32.406 43.902 75.832 33.320 -159 11 THR 41.048 73.125 31.003 39.767 73.583 30.471 -160 18 ARG 43.289 71.112 28.653 43.897 72.836 25.002 -161 19 LYS 45.520 70.075 31.578 45.899 70.546 32.045 -162 13 GLN 42.488 69.097 33.616 41.540 71.380 34.881 -163 6 VAL 40.986 67.001 30.787 40.437 67.307 29.463 -164 15 GLU 44.183 64.955 30.578 44.874 65.243 30.426 -165 15 GLU 44.394 64.590 34.348 44.533 65.154 34.838 -166 9 ALA 40.770 63.442 34.431 40.165 63.868 34.254 -167 10 GLY 41.146 60.838 31.692 41.146 60.838 31.692 -168 16 ASP 38.403 58.200 31.920 39.252 56.514 31.334 -169 19 LYS 36.905 60.009 34.894 38.832 60.514 37.419 -170 5 LEU 35.426 62.458 32.399 35.620 64.353 31.515 -171 20 PRO 32.190 61.187 30.732 31.692 61.802 31.888 -172 9 ALA 32.213 61.062 26.913 32.045 60.460 26.486 -173 16 ASP 29.305 63.515 26.447 27.596 62.512 26.693 -174 16 ASP 31.118 66.030 28.656 30.407 65.814 30.479 -175 19 LYS 34.505 65.648 26.989 37.024 64.268 26.244 -176 11 THR 32.932 66.140 23.572 32.115 65.285 22.738 -177 9 ALA 31.232 69.391 24.570 30.685 69.448 25.095 -178 4 ILE 34.303 70.613 26.441 34.824 69.988 28.176 -179 15 GLU 36.725 69.943 23.613 38.233 67.626 23.777 -180 12 SER 34.537 71.605 20.998 33.506 70.987 20.593 -181 9 ALA 34.327 74.647 23.281 33.986 74.645 23.955 -182 5 LEU 38.103 74.595 23.724 38.873 73.451 25.325 -183 11 THR 38.675 74.584 19.976 38.573 73.600 18.927 -184 9 ALA 36.192 77.441 19.593 35.455 77.410 19.784 -185 5 LEU 37.893 79.348 22.420 38.343 79.677 24.424 -186 15 GLU 41.346 78.912 20.898 43.404 77.141 20.502 -187 11 THR 40.060 80.306 17.599 39.204 79.767 16.558 -188 9 ALA 38.534 83.299 19.382 38.011 83.255 19.930 -189 5 LEU 41.794 84.044 21.196 42.093 82.986 22.986 -190 19 LYS 43.416 84.512 17.763 44.298 81.849 16.768 -191 10 GLY 41.125 87.459 17.008 41.125 87.459 17.008 -192 15 GLU 40.423 90.920 18.439 42.452 91.782 17.945 -193 16 ASP 36.739 90.503 19.277 34.856 90.187 18.722 -194 19 LYS 36.356 90.691 23.064 36.139 92.434 25.694 -195 9 ALA 32.712 89.676 23.045 32.141 90.042 22.694 -196 9 ALA 33.563 86.624 20.939 33.865 86.636 20.241 -197 4 ILE 36.319 85.561 23.364 38.046 86.414 23.467 -198 15 GLU 33.956 86.070 26.298 33.684 88.713 27.193 -199 9 ALA 31.272 84.068 24.461 31.023 84.207 23.761 -200 19 LYS 33.560 81.083 24.092 33.267 80.990 21.556 -201 2 MET 34.753 81.310 27.708 36.431 83.004 28.538 -202 13 GLN 31.082 81.343 28.705 28.732 82.792 28.473 -203 15 GLU 30.277 78.257 26.621 30.384 77.067 24.112 -204 5 LEU 33.256 76.495 28.207 35.314 76.176 28.344 -205 9 ALA 32.009 77.494 31.675 31.947 78.207 31.950 -206 13 GLN 28.566 76.123 30.803 27.067 78.076 29.470 -207 6 VAL 29.748 72.687 29.658 29.938 72.719 28.218 -208 12 SER 32.700 72.060 32.019 33.685 72.753 31.579 -209 13 GLN 30.744 71.543 35.272 28.226 72.174 36.321 -210 19 LYS 31.518 67.819 35.552 31.308 65.296 36.097 -211 5 LEU 35.191 68.393 34.674 36.719 68.907 33.447 -212 2 MET 35.424 71.106 37.323 35.761 72.738 36.324 -213 15 GLU 33.930 68.743 39.917 32.394 66.602 40.072 -214 4 ILE 36.492 66.054 39.066 36.294 64.856 37.605 -215 9 ALA 39.458 68.439 38.828 39.523 69.005 38.325 -216 13 GLN 38.436 69.996 42.145 36.974 70.339 43.991 -217 21 D 41.168 74.987 42.767 41.168 74.987 42.767 -218 14 ASN 51.409 86.848 38.000 50.769 85.400 39.238 -219 18 ARG 52.535 88.441 34.691 50.462 91.046 33.548 -220 5 LEU 53.957 86.385 31.774 52.603 84.836 31.943 -221 5 LEU 56.663 87.085 29.164 58.088 88.246 30.227 -222 5 LEU 56.996 85.756 25.610 55.366 86.449 24.493 -223 11 THR 60.168 84.413 23.938 60.293 82.934 24.009 -224 10 GLY 61.287 86.364 20.727 61.287 86.364 20.727 -VAL 2 0.43262 -0.85156 -0.29610 -LEU 3 -0.84087 0.35436 0.40911 -LEU 4 -0.82892 0.10050 0.55027 -LEU 5 -0.98701 -0.12963 0.09494 -ASP 6 -0.89213 -0.39864 0.21259 -VAL 7 -0.87582 -0.09743 0.47270 -THR 8 -0.85155 -0.16458 0.49777 -PRO 9 -0.03297 -0.26647 0.96328 -LEU 10 -0.95364 -0.20447 0.22083 -SER 11 -0.95896 -0.10424 0.26369 -LEU 12 -0.95611 -0.27143 0.11034 -GLY 13 0.00000 0.00000 0.00000 -ILE 14 -0.74834 0.03584 0.66234 -GLU 15 -0.88719 0.40697 0.21741 -THR 16 -0.86753 -0.08003 0.49090 -MET 17 -0.81605 0.39167 0.42504 -GLY 18 0.00000 0.00000 0.00000 -GLY 19 0.00000 0.00000 0.00000 -VAL 20 -0.80200 0.29000 0.52219 -MET 21 -0.80187 0.55870 0.21177 -THR 22 -0.99068 0.06145 0.12157 -THR 23 -0.97649 0.14382 0.16058 -LEU 24 -0.85636 -0.29654 0.42275 -ILE 25 -0.98972 -0.13705 0.04083 -ALA 26 -0.88343 0.17814 0.43337 -LYS 27 -0.68612 0.50759 0.52114 -ASN 28 -0.76866 -0.59278 0.24036 -THR 29 -0.96327 0.12939 0.23531 -THR 30 -0.84605 -0.11382 0.52081 -ILE 31 -0.97242 0.03885 -0.22996 -PRO 32 -0.81256 -0.12014 0.57036 -THR 33 -0.79306 0.18190 0.58135 -LYS 34 -0.93151 0.28707 0.22334 -HIS 35 -0.90487 -0.42546 0.01414 -SER 36 -0.91358 -0.24096 0.32758 -GLN 37 -0.91948 0.24991 0.30349 -VAL 38 -0.98416 0.12504 0.12570 -PHE 39 -0.85010 -0.46496 0.24728 -SER 40 -0.84611 0.36618 0.38730 -THR 41 -0.86317 -0.11444 0.49178 -ALA 42 -0.66217 0.13725 0.73667 -GLU 43 -0.92191 0.06434 0.38202 -ASP 44 -0.96342 -0.22665 0.14302 -ASN 45 -0.79958 0.16763 0.57669 -GLN 46 -0.91329 0.31930 0.25290 -SER 47 -0.48042 0.16490 0.86140 -ALA 48 -0.85841 0.02785 0.51220 -VAL 49 -0.83364 -0.11317 0.54059 -SER 50 -0.94159 -0.25504 0.21992 -ILE 51 -0.98609 -0.16308 -0.03220 -HIS 52 -0.86621 0.49887 0.02838 -VAL 53 -0.98693 0.08484 0.13701 -LEU 54 -0.95678 -0.25987 0.13052 -GLN 55 -0.88743 0.34500 0.30569 -GLY 56 0.00000 0.00000 0.00000 -GLU 57 -0.85336 -0.51982 0.03939 -ARG 58 -0.94221 0.07035 -0.32755 -LYS 59 -0.68806 -0.68656 0.23497 -ARG 60 -0.99966 0.01809 0.01858 -ALA 61 -0.59140 0.21875 0.77614 -ALA 62 -0.67712 0.13085 0.72415 -ASP 63 -0.76572 -0.48835 0.41857 -ASN 64 -0.95302 -0.27977 0.11610 -LYS 65 -0.74198 0.65485 -0.14362 -SER 66 -0.86283 0.40303 0.30512 -LEU 67 -0.83891 -0.33735 0.42712 -GLY 68 0.00000 0.00000 0.00000 -GLN 69 -0.73147 0.12391 0.67052 -PHE 70 -0.18518 0.07834 0.97958 -ASN 71 -0.94310 -0.28543 0.17056 -LEU 72 -0.89391 0.41946 0.15804 -ASP 73 -0.46492 0.26955 0.84333 -GLY 74 0.00000 0.00000 0.00000 -ILE 75 -0.97694 -0.07093 0.20141 -ASN 76 -0.96483 -0.25008 0.08099 -PRO 77 -0.52349 -0.61515 0.58954 -ALA 78 -0.79382 0.00155 0.60815 -PRO 79 -0.58033 -0.56637 0.58518 -ARG 80 -0.48897 0.48890 0.72242 -GLY 81 0.00000 0.00000 0.00000 -MET 82 -0.94903 -0.21333 0.23202 -PRO 83 -0.63775 -0.56940 0.51871 -GLN 84 -0.91798 -0.33343 0.21479 -ILE 85 -0.97025 -0.24139 0.01854 -GLU 86 -0.89160 0.35305 0.28354 -VAL 87 -0.98247 0.05633 0.17770 -THR 88 -0.98275 0.06500 0.17312 -PHE 89 -0.93202 -0.32411 -0.16212 -ASP 90 -0.88296 0.43723 0.17092 -ILE 91 -0.98222 -0.11118 0.15128 -ASP 92 -0.45999 0.10517 0.88167 -ALA 93 -0.61894 0.17603 0.76546 -ASP 94 -0.76205 -0.41763 0.49484 -GLY 95 0.00000 0.00000 0.00000 -ILE 96 -0.96670 -0.06353 0.24789 -LEU 97 -0.88863 0.44574 0.10793 -HIS 98 -0.82076 -0.57003 0.03765 -VAL 99 -0.98595 0.10980 0.12587 -SER 100 -0.74323 0.11612 0.65888 -ALA 101 -0.90337 -0.01151 0.42871 -LYS 102 -0.97290 0.17569 0.15033 -ASP 103 -0.85621 0.46169 0.23183 -LYS 104 -0.86653 -0.23103 0.44244 -ASN 105 -0.56833 0.71610 0.40522 -SER 106 -0.40788 0.10331 0.90717 -GLY 107 0.00000 0.00000 0.00000 -LYS 108 -0.98755 -0.06522 0.14315 -GLU 109 -0.86952 0.35067 0.34779 -GLN 110 -0.91517 -0.06852 -0.39720 -LYS 111 -0.94976 0.01567 0.31259 -ILE 112 -0.89921 0.29346 0.32450 -THR 113 -0.99438 0.01538 0.10471 -ILE 114 -0.97340 -0.20070 0.11052 -LYS 115 -0.84449 -0.04095 0.53400 -ALA 116 -0.66627 0.12544 0.73508 -SER 117 -0.44859 0.07155 0.89087 -SER 118 -0.91530 -0.11150 0.38703 -GLY 119 0.00000 0.00000 0.00000 -LEU 120 -0.98844 -0.14774 0.03397 -ASN 121 -0.45878 0.13662 0.87798 -GLU 122 -0.64379 0.20136 0.73824 -ASP 123 -0.77891 -0.22858 0.58399 -GLU 124 -0.66399 -0.17538 0.72688 -ILE 125 -0.72853 0.05548 0.68276 -GLN 126 -0.62008 0.18979 0.76124 -LYS 127 -0.64061 0.66381 0.38597 -MET 128 -0.90135 0.39020 0.18791 -VAL 129 -0.79587 0.18243 0.57733 -ARG 130 -0.53121 -0.09313 0.84211 -ASP 131 -0.80703 -0.26278 0.52882 -ALA 132 -0.60836 0.22463 0.76121 -GLU 133 -0.62226 0.17806 0.76229 -ALA 134 -0.59970 0.19689 0.77562 -ASN 135 -0.75052 -0.57932 0.31798 -ALA 136 -0.65725 0.20378 0.72560 -GLU 137 -0.62427 0.22503 0.74810 -ALA 138 -0.59477 0.20289 0.77787 -ASP 139 -0.85500 -0.25627 0.45089 -ARG 140 -0.86127 0.34234 0.37553 -LYS 141 -0.91962 -0.25693 0.29712 -PHE 142 -0.66240 0.71822 0.21303 -GLU 143 -0.64045 0.22401 0.73460 -GLU 144 -0.49354 0.26407 0.82866 -LEU 145 -0.78785 0.48566 0.37870 -VAL 146 -0.81723 0.12952 0.56157 -GLN 147 -0.87517 0.42065 0.23902 -THR 148 -0.75895 0.19294 0.62191 -ARG 149 -0.61766 0.20527 0.75919 -ASN 150 -0.80309 -0.33687 0.49149 -GLN 151 -0.71069 -0.12900 0.69158 -GLY 152 0.00000 0.00000 0.00000 -ASP 153 -0.69829 0.61067 0.37346 -HIS 154 -0.60858 0.73241 0.30529 -LEU 155 -0.87572 0.18566 0.44570 -LEU 156 -0.71080 0.54170 0.44868 -HIS 157 -0.79715 0.54292 0.26418 -SER 158 -0.75110 -0.01840 0.65993 -THR 159 -0.80846 0.15344 0.56820 -ARG 160 -0.80267 -0.20861 0.55875 -LYS 161 -0.58262 0.25440 0.77191 -GLN 162 -0.69898 -0.23800 0.67438 -VAL 163 -0.76424 0.22755 0.60346 -GLU 164 -0.54375 0.26695 0.79566 -GLU 165 -0.68103 0.13846 0.71905 -ALA 166 -0.65335 0.19585 0.73128 -GLY 167 0.00000 0.00000 0.00000 -ASP 168 -0.75909 -0.38618 0.52407 -LYS 169 -0.75939 -0.14081 0.63521 -LEU 170 -0.92615 0.37665 -0.01935 -PRO 171 -0.60198 -0.61573 0.50842 -ALA 172 -0.64015 0.21417 0.73779 -ASP 173 -0.69051 -0.25229 0.67790 -ASP 174 -0.75507 -0.28624 0.58987 -LYS 175 -0.78342 0.51222 0.35197 -THR 176 -0.78802 0.18684 0.58661 -ALA 177 -0.56701 0.24207 0.78734 -ILE 178 -0.74672 0.07839 0.66051 -GLU 179 -0.86014 -0.18412 0.47566 -SER 180 -0.70384 -0.04300 0.70905 -ALA 181 -0.63944 0.15083 0.75390 -LEU 182 -0.82766 -0.16327 0.53696 -THR 183 -0.77979 0.22476 0.58431 -ALA 184 -0.59804 0.21766 0.77134 -LEU 185 -0.79698 0.47085 0.37831 -GLU 186 -0.83250 0.31786 0.45377 -THR 187 -0.76832 0.20535 0.60623 -ALA 188 -0.59560 0.21624 0.77363 -LEU 189 -0.82877 -0.24275 0.50419 -LYS 190 -0.79924 -0.34222 0.49406 -GLY 191 0.00000 0.00000 0.00000 -GLU 192 -0.81825 -0.56524 0.10474 -ASP 193 -0.90619 0.42237 0.02063 -LYS 194 -0.69716 0.52720 0.48582 -ALA 195 -0.63059 0.20972 0.74724 -ALA 196 -0.63632 0.19792 0.74560 -ILE 197 -0.71777 0.07068 0.69268 -GLU 198 -0.71432 -0.10371 0.69209 -ALA 199 -0.60145 0.22621 0.76622 -LYS 200 -0.75114 -0.63684 0.17384 -MET 201 -0.76426 0.00722 0.64486 -GLN 202 -0.72654 0.41506 0.54759 -GLU 203 -0.68703 0.48868 0.53776 -LEU 204 -0.82952 0.40076 0.38897 -ALA 205 -0.66201 0.17782 0.72809 -GLN 206 -0.74647 -0.20772 0.63217 -VAL 207 -0.65841 -0.12624 0.74200 -SER 208 -0.80525 -0.30587 0.50795 -GLN 209 -0.83188 0.25177 0.49456 -LYS 210 -0.87883 0.47159 -0.07250 -LEU 211 -0.77839 0.49899 0.38096 -MET 212 -0.84494 -0.48312 0.22950 -GLU 213 -0.43084 0.65649 0.61919 -ILE 214 -0.72430 0.08074 0.68474 -ALA 215 -0.61212 0.19756 0.76569 -GLN 216 -0.84575 0.50212 -0.18052 -D 217 0.00000 0.00000 0.00000 -ASN 218 -0.03093 -0.97884 0.20229 -ARG 219 -0.81533 0.02652 -0.57839 -LEU 220 -0.94582 -0.30543 0.11018 -LEU 221 -0.97412 -0.20249 0.10043 -LEU 222 -0.94423 -0.11954 0.30683 -THR 223 -0.84300 -0.06690 0.53373 -GLY 224 0.00000 0.00000 0.00000 - symetr 1 -nsup=223 nstart_sup= 2 - ITEL - 1 21 0 - 2 6 1 - 3 5 1 - 4 5 1 - 5 5 1 - 6 16 1 - 7 6 1 - 8 11 2 - 9 20 1 - 10 5 1 - 11 12 1 - 12 5 1 - 13 10 1 - 14 4 1 - 15 15 1 - 16 11 1 - 17 2 1 - 18 10 1 - 19 10 1 - 20 6 1 - 21 2 1 - 22 11 1 - 23 11 1 - 24 5 1 - 25 4 1 - 26 9 1 - 27 19 1 - 28 14 1 - 29 11 1 - 30 11 1 - 31 4 2 - 32 20 1 - 33 11 1 - 34 19 1 - 35 17 1 - 36 12 1 - 37 13 1 - 38 6 1 - 39 3 1 - 40 12 1 - 41 11 1 - 42 9 1 - 43 15 1 - 44 16 1 - 45 14 1 - 46 13 1 - 47 12 1 - 48 9 1 - 49 6 1 - 50 12 1 - 51 4 1 - 52 17 1 - 53 6 1 - 54 5 1 - 55 13 1 - 56 10 1 - 57 15 1 - 58 18 1 - 59 19 1 - 60 18 1 - 61 9 1 - 62 9 1 - 63 16 1 - 64 14 1 - 65 19 1 - 66 12 1 - 67 5 1 - 68 10 1 - 69 13 1 - 70 3 1 - 71 14 1 - 72 5 1 - 73 16 1 - 74 10 1 - 75 4 1 - 76 14 2 - 77 20 1 - 78 9 2 - 79 20 1 - 80 18 1 - 81 10 1 - 82 2 2 - 83 20 1 - 84 13 1 - 85 4 1 - 86 15 1 - 87 6 1 - 88 11 1 - 89 3 1 - 90 16 1 - 91 4 1 - 92 16 1 - 93 9 1 - 94 16 1 - 95 10 1 - 96 4 1 - 97 5 1 - 98 17 1 - 99 6 1 - 100 12 1 - 101 9 1 - 102 19 1 - 103 16 1 - 104 19 1 - 105 14 1 - 106 12 1 - 107 10 1 - 108 19 1 - 109 15 1 - 110 13 1 - 111 19 1 - 112 4 1 - 113 11 1 - 114 4 1 - 115 19 1 - 116 9 1 - 117 12 1 - 118 12 1 - 119 10 1 - 120 5 1 - 121 14 1 - 122 15 1 - 123 16 1 - 124 15 1 - 125 4 1 - 126 13 1 - 127 19 1 - 128 2 1 - 129 6 1 - 130 18 1 - 131 16 1 - 132 9 1 - 133 15 1 - 134 9 1 - 135 14 1 - 136 9 1 - 137 15 1 - 138 9 1 - 139 16 1 - 140 18 1 - 141 19 1 - 142 3 1 - 143 15 1 - 144 15 1 - 145 5 1 - 146 6 1 - 147 13 1 - 148 11 1 - 149 18 1 - 150 14 1 - 151 13 1 - 152 10 1 - 153 16 1 - 154 17 1 - 155 5 1 - 156 5 1 - 157 17 1 - 158 12 1 - 159 11 1 - 160 18 1 - 161 19 1 - 162 13 1 - 163 6 1 - 164 15 1 - 165 15 1 - 166 9 1 - 167 10 1 - 168 16 1 - 169 19 1 - 170 5 2 - 171 20 1 - 172 9 1 - 173 16 1 - 174 16 1 - 175 19 1 - 176 11 1 - 177 9 1 - 178 4 1 - 179 15 1 - 180 12 1 - 181 9 1 - 182 5 1 - 183 11 1 - 184 9 1 - 185 5 1 - 186 15 1 - 187 11 1 - 188 9 1 - 189 5 1 - 190 19 1 - 191 10 1 - 192 15 1 - 193 16 1 - 194 19 1 - 195 9 1 - 196 9 1 - 197 4 1 - 198 15 1 - 199 9 1 - 200 19 1 - 201 2 1 - 202 13 1 - 203 15 1 - 204 5 1 - 205 9 1 - 206 13 1 - 207 6 1 - 208 12 1 - 209 13 1 - 210 19 1 - 211 5 1 - 212 2 1 - 213 15 1 - 214 4 1 - 215 9 1 - 216 13 0 - 217 21 0 - 218 14 1 - 219 18 1 - 220 5 1 - 221 5 1 - 222 5 1 - 223 11 1 - ns= 0 iss: -Boundaries in phi angle sampling: -D 1 -180.0 180.0 -VAL 2 -180.0 180.0 -LEU 3 -180.0 180.0 -LEU 4 -180.0 180.0 -LEU 5 -180.0 180.0 -ASP 6 -180.0 180.0 -VAL 7 -180.0 180.0 -THR 8 -180.0 180.0 -PRO 9 -180.0 180.0 -LEU 10 -180.0 180.0 -SER 11 -180.0 180.0 -LEU 12 -180.0 180.0 -GLY 13 -180.0 180.0 -ILE 14 -180.0 180.0 -GLU 15 -180.0 180.0 -THR 16 -180.0 180.0 -MET 17 -180.0 180.0 -GLY 18 -180.0 180.0 -GLY 19 -180.0 180.0 -VAL 20 -180.0 180.0 -MET 21 -180.0 180.0 -THR 22 -180.0 180.0 -THR 23 -180.0 180.0 -LEU 24 -180.0 180.0 -ILE 25 -180.0 180.0 -ALA 26 -180.0 180.0 -LYS 27 -180.0 180.0 -ASN 28 -180.0 180.0 -THR 29 -180.0 180.0 -THR 30 -180.0 180.0 -ILE 31 -180.0 180.0 -PRO 32 -180.0 180.0 -THR 33 -180.0 180.0 -LYS 34 -180.0 180.0 -HIS 35 -180.0 180.0 -SER 36 -180.0 180.0 -GLN 37 -180.0 180.0 -VAL 38 -180.0 180.0 -PHE 39 -180.0 180.0 -SER 40 -180.0 180.0 -THR 41 -180.0 180.0 -ALA 42 -180.0 180.0 -GLU 43 -180.0 180.0 -ASP 44 -180.0 180.0 -ASN 45 -180.0 180.0 -GLN 46 -180.0 180.0 -SER 47 -180.0 180.0 -ALA 48 -180.0 180.0 -VAL 49 -180.0 180.0 -SER 50 -180.0 180.0 -ILE 51 -180.0 180.0 -HIS 52 -180.0 180.0 -VAL 53 -180.0 180.0 -LEU 54 -180.0 180.0 -GLN 55 -180.0 180.0 -GLY 56 -180.0 180.0 -GLU 57 -180.0 180.0 -ARG 58 -180.0 180.0 -LYS 59 -180.0 180.0 -ARG 60 -180.0 180.0 -ALA 61 -180.0 180.0 -ALA 62 -180.0 180.0 -ASP 63 -180.0 180.0 -ASN 64 -180.0 180.0 -LYS 65 -180.0 180.0 -SER 66 -180.0 180.0 -LEU 67 -180.0 180.0 -GLY 68 -180.0 180.0 -GLN 69 -180.0 180.0 -PHE 70 -180.0 180.0 -ASN 71 -180.0 180.0 -LEU 72 -180.0 180.0 -ASP 73 -180.0 180.0 -GLY 74 -180.0 180.0 -ILE 75 -180.0 180.0 -ASN 76 -180.0 180.0 -PRO 77 -180.0 180.0 -ALA 78 -180.0 180.0 -PRO 79 -180.0 180.0 -ARG 80 -180.0 180.0 -GLY 81 -180.0 180.0 -MET 82 -180.0 180.0 -PRO 83 -180.0 180.0 -GLN 84 -180.0 180.0 -ILE 85 -180.0 180.0 -GLU 86 -180.0 180.0 -VAL 87 -180.0 180.0 -THR 88 -180.0 180.0 -PHE 89 -180.0 180.0 -ASP 90 -180.0 180.0 -ILE 91 -180.0 180.0 -ASP 92 -180.0 180.0 -ALA 93 -180.0 180.0 -ASP 94 -180.0 180.0 -GLY 95 -180.0 180.0 -ILE 96 -180.0 180.0 -LEU 97 -180.0 180.0 -HIS 98 -180.0 180.0 -VAL 99 -180.0 180.0 -SER 100 -180.0 180.0 -ALA 101 -180.0 180.0 -LYS 102 -180.0 180.0 -ASP 103 -180.0 180.0 -LYS 104 -180.0 180.0 -ASN 105 -180.0 180.0 -SER 106 -180.0 180.0 -GLY 107 -180.0 180.0 -LYS 108 -180.0 180.0 -GLU 109 -180.0 180.0 -GLN 110 -180.0 180.0 -LYS 111 -180.0 180.0 -ILE 112 -180.0 180.0 -THR 113 -180.0 180.0 -ILE 114 -180.0 180.0 -LYS 115 -180.0 180.0 -ALA 116 -180.0 180.0 -SER 117 -180.0 180.0 -SER 118 -180.0 180.0 -GLY 119 -180.0 180.0 -LEU 120 -180.0 180.0 -ASN 121 -180.0 180.0 -GLU 122 -180.0 180.0 -ASP 123 -180.0 180.0 -GLU 124 -180.0 180.0 -ILE 125 -180.0 180.0 -GLN 126 -180.0 180.0 -LYS 127 -180.0 180.0 -MET 128 -180.0 180.0 -VAL 129 -180.0 180.0 -ARG 130 -180.0 180.0 -ASP 131 -180.0 180.0 -ALA 132 -180.0 180.0 -GLU 133 -180.0 180.0 -ALA 134 -180.0 180.0 -ASN 135 -180.0 180.0 -ALA 136 -180.0 180.0 -GLU 137 -180.0 180.0 -ALA 138 -180.0 180.0 -ASP 139 -180.0 180.0 -ARG 140 -180.0 180.0 -LYS 141 -180.0 180.0 -PHE 142 -180.0 180.0 -GLU 143 -180.0 180.0 -GLU 144 -180.0 180.0 -LEU 145 -180.0 180.0 -VAL 146 -180.0 180.0 -GLN 147 -180.0 180.0 -THR 148 -180.0 180.0 -ARG 149 -180.0 180.0 -ASN 150 -180.0 180.0 -GLN 151 -180.0 180.0 -GLY 152 -180.0 180.0 -ASP 153 -180.0 180.0 -HIS 154 -180.0 180.0 -LEU 155 -180.0 180.0 -LEU 156 -180.0 180.0 -HIS 157 -180.0 180.0 -SER 158 -180.0 180.0 -THR 159 -180.0 180.0 -ARG 160 -180.0 180.0 -LYS 161 -180.0 180.0 -GLN 162 -180.0 180.0 -VAL 163 -180.0 180.0 -GLU 164 -180.0 180.0 -GLU 165 -180.0 180.0 -ALA 166 -180.0 180.0 -GLY 167 -180.0 180.0 -ASP 168 -180.0 180.0 -LYS 169 -180.0 180.0 -LEU 170 -180.0 180.0 -PRO 171 -180.0 180.0 -ALA 172 -180.0 180.0 -ASP 173 -180.0 180.0 -ASP 174 -180.0 180.0 -LYS 175 -180.0 180.0 -THR 176 -180.0 180.0 -ALA 177 -180.0 180.0 -ILE 178 -180.0 180.0 -GLU 179 -180.0 180.0 -SER 180 -180.0 180.0 -ALA 181 -180.0 180.0 -LEU 182 -180.0 180.0 -THR 183 -180.0 180.0 -ALA 184 -180.0 180.0 -LEU 185 -180.0 180.0 -GLU 186 -180.0 180.0 -THR 187 -180.0 180.0 -ALA 188 -180.0 180.0 -LEU 189 -180.0 180.0 -LYS 190 -180.0 180.0 -GLY 191 -180.0 180.0 -GLU 192 -180.0 180.0 -ASP 193 -180.0 180.0 -LYS 194 -180.0 180.0 -ALA 195 -180.0 180.0 -ALA 196 -180.0 180.0 -ILE 197 -180.0 180.0 -GLU 198 -180.0 180.0 -ALA 199 -180.0 180.0 -LYS 200 -180.0 180.0 -MET 201 -180.0 180.0 -GLN 202 -180.0 180.0 -GLU 203 -180.0 180.0 -LEU 204 -180.0 180.0 -ALA 205 -180.0 180.0 -GLN 206 -180.0 180.0 -VAL 207 -180.0 180.0 -SER 208 -180.0 180.0 -GLN 209 -180.0 180.0 -LYS 210 -180.0 180.0 -LEU 211 -180.0 180.0 -MET 212 -180.0 180.0 -GLU 213 -180.0 180.0 -ILE 214 -180.0 180.0 -ALA 215 -180.0 180.0 -GLN 216 -180.0 180.0 -D 217 -180.0 180.0 -ASN 218 -180.0 180.0 -ARG 219 -180.0 180.0 -LEU 220 -180.0 180.0 -LEU 221 -180.0 180.0 -LEU 222 -180.0 180.0 -THR 223 -180.0 180.0 -GLY 224 -180.0 180.0 -nsup=223 - nsup= 223 nstart_sup= 2 nstart_seq= 2 - NZ_START= 2 NZ_END= 224 - IZ_SC= 0 - After read_dist_constr nhpb 0 - Processor 0 CG group 0 absolute rank 0 nhpb - 0 link_start= 1 link_end 0 - Contact order: 0.163128306878307 - Shifting contacts: 2 2 - 1 LEU 12 THR 8 - 2 GLY 19 GLU 15 - 3 VAL 20 THR 16 - 4 MET 21 GLY 13 - 5 THR 22 ILE 14 - 6 THR 22 THR 16 - 7 THR 23 SER 11 - 8 THR 23 GLY 13 - 9 LEU 24 GLY 13 - 10 LEU 24 ILE 14 - 11 ILE 25 LEU 12 - 12 ALA 26 SER 11 - 13 ALA 26 THR 23 - 14 LYS 27 LEU 10 - 15 ASN 28 VAL 7 - 16 THR 29 THR 8 - 17 THR 29 ILE 25 - 18 THR 29 ALA 26 - 19 THR 30 LEU 5 - 20 THR 30 VAL 7 - 21 ILE 31 ASP 6 - 22 ILE 31 THR 8 - 23 THR 33 ILE 25 - 24 THR 33 THR 29 - 25 HIS 35 ILE 25 - 26 GLN 37 LEU 24 - 27 PHE 39 ILE 14 - 28 ALA 42 MET 17 - 29 GLN 46 THR 41 - 30 GLN 46 GLU 43 - 31 ILE 51 ILE 14 - 32 HIS 52 GLU 15 - 33 VAL 53 ILE 14 - 34 LEU 54 GLY 13 - 35 LEU 54 MET 21 - 36 GLN 55 LEU 10 - 37 GLN 55 LEU 12 - 38 GLY 56 LEU 10 - 39 GLY 56 SER 11 - 40 GLU 57 LEU 10 - 41 GLU 57 SER 11 - 42 GLU 57 LYS 27 - 43 ALA 61 GLU 15 - 44 ALA 61 GLY 19 - 45 ALA 61 MET 21 - 46 ALA 61 LEU 54 - 47 ASP 63 ARG 58 - 48 ASP 63 ARG 60 - 49 ASN 64 MET 21 - 50 ASN 64 LEU 54 - 51 ASN 64 GLY 56 - 52 ASN 64 ALA 61 - 53 SER 66 HIS 52 - 54 SER 66 LEU 54 - 55 LEU 67 VAL 53 - 56 LEU 67 GLN 55 - 57 GLY 68 VAL 53 - 58 GLN 69 HIS 52 - 59 PHE 70 ILE 51 - 60 ASN 71 SER 50 - 61 LEU 72 VAL 49 - 62 ASP 73 ALA 48 - 63 ILE 75 SER 47 - 64 ILE 75 ALA 48 - 65 ILE 75 VAL 49 - 66 ILE 75 LEU 72 - 67 PRO 77 ASN 45 - 68 PRO 79 ASP 44 - 69 GLY 81 SER 40 - 70 GLY 81 THR 41 - 71 MET 82 PRO 79 - 72 PRO 83 SER 40 - 73 PRO 83 THR 41 - 74 PRO 83 ILE 75 - 75 PRO 83 ALA 78 - 76 GLN 84 VAL 38 - 77 ILE 85 VAL 49 - 78 ILE 85 LEU 72 - 79 GLU 86 SER 36 - 80 GLU 86 VAL 38 - 81 VAL 87 ILE 14 - 82 VAL 87 LEU 24 - 83 VAL 87 PHE 39 - 84 VAL 87 ILE 51 - 85 THR 88 LYS 34 - 86 THR 88 SER 36 - 87 PHE 89 LEU 12 - 88 PHE 89 GLY 13 - 89 PHE 89 LEU 24 - 90 PHE 89 ILE 25 - 91 PHE 89 VAL 53 - 92 ASP 90 LYS 34 - 93 ILE 91 ILE 25 - 94 ILE 91 ILE 31 - 95 ILE 91 THR 33 - 96 ALA 93 PRO 32 - 97 GLY 95 ILE 31 - 98 GLY 95 ILE 91 - 99 GLY 95 ASP 92 - 100 ILE 96 ASP 92 - 101 LEU 97 LEU 12 - 102 LEU 97 PHE 89 - 103 LEU 97 ILE 91 - 104 HIS 98 ASP 90 - 105 VAL 99 VAL 53 - 106 VAL 99 PHE 89 - 107 SER 100 THR 88 - 108 ALA 101 ILE 51 - 109 ALA 101 LEU 72 - 110 ALA 101 ILE 85 - 111 ALA 101 VAL 87 - 112 ASP 103 ILE 75 - 113 ASP 103 ILE 85 - 114 LYS 104 GLN 84 - 115 LYS 104 GLU 86 - 116 ASN 105 ASN 76 - 117 SER 106 ASP 103 - 118 GLY 107 LYS 102 - 119 LYS 108 GLY 74 - 120 GLU 109 SER 100 - 121 GLU 109 LYS 102 - 122 GLN 110 PHE 70 - 123 GLN 110 LEU 72 - 124 LYS 111 SER 100 - 125 ILE 112 PHE 70 - 126 ILE 112 VAL 99 - 127 THR 113 HIS 98 - 128 ILE 114 LEU 67 - 129 ILE 114 LEU 97 - 130 ALA 116 GLY 95 - 131 ALA 116 ILE 96 - 132 SER 118 ILE 114 - 133 SER 118 LYS 115 - 134 GLY 119 GLN 55 - 135 GLY 119 LYS 65 - 136 GLY 119 LEU 67 - 137 LEU 120 LEU 10 - 138 LEU 120 GLN 55 - 139 LEU 120 LYS 65 - 140 GLU 124 LEU 120 - 141 GLU 124 ASN 121 - 142 ILE 125 PRO 9 - 143 ILE 125 LEU 10 - 144 ILE 125 LEU 120 - 145 ILE 125 GLU 122 - 146 MET 128 LEU 10 - 147 MET 128 GLY 56 - 148 VAL 129 GLN 126 - 149 ARG 130 GLN 126 - 150 ASP 131 LYS 127 - 151 ALA 132 ARG 58 - 152 ALA 136 GLU 133 - 153 ALA 138 ASN 135 - 154 ASP 139 ARG 58 - 155 ASP 139 LYS 59 - 156 PHE 142 VAL 20 - 157 PHE 142 ARG 60 - 158 GLU 144 LYS 141 - 159 LEU 145 PHE 142 - 160 VAL 146 GLY 18 - 161 VAL 146 VAL 20 - 162 VAL 146 PHE 142 - 163 VAL 146 GLU 143 - 164 THR 148 LEU 145 - 165 ARG 149 VAL 146 - 166 ASN 150 MET 17 - 167 ASN 150 VAL 146 - 168 GLN 151 GLN 147 - 169 GLN 151 THR 148 - 170 LEU 155 GLY 152 - 171 LEU 156 ASP 153 - 172 HIS 157 ARG 80 - 173 SER 158 HIS 154 - 174 THR 159 LEU 155 - 175 ARG 160 LEU 156 - 176 GLN 162 SER 158 - 177 GLN 162 THR 159 - 178 LYS 169 ALA 166 - 179 LEU 170 VAL 163 - 180 LEU 170 ALA 166 - 181 ASP 174 LEU 170 - 182 ASP 174 PRO 171 - 183 LYS 175 VAL 163 - 184 LYS 175 LEU 170 - 185 GLU 179 LYS 175 - 186 LEU 182 LEU 156 - 187 LEU 182 THR 159 - 188 LEU 182 ARG 160 - 189 LEU 182 ILE 178 - 190 LEU 182 GLU 179 - 191 ALA 184 ALA 181 - 192 LEU 185 GLY 152 - 193 LEU 185 LEU 155 - 194 LEU 185 LEU 156 - 195 LEU 185 LEU 182 - 196 GLU 186 LEU 156 - 197 THR 187 ALA 184 - 198 ALA 188 LEU 185 - 199 LEU 189 ARG 149 - 200 LEU 189 GLY 152 - 201 LEU 189 ASP 153 - 202 LEU 189 LEU 156 - 203 LEU 189 LEU 185 - 204 LYS 190 THR 187 - 205 GLU 192 LEU 145 - 206 LYS 194 GLU 144 - 207 LYS 194 LEU 145 - 208 LYS 194 THR 148 - 209 ALA 196 ALA 188 - 210 ALA 196 ASP 193 - 211 ILE 197 THR 148 - 212 ILE 197 ARG 149 - 213 ILE 197 ALA 188 - 214 ILE 197 LEU 189 - 215 GLU 198 THR 148 - 216 GLU 198 LYS 194 - 217 GLU 198 ALA 195 - 218 ALA 199 ALA 196 - 219 LYS 200 ALA 184 - 220 LYS 200 LEU 185 - 221 MET 201 GLY 152 - 222 MET 201 LEU 155 - 223 MET 201 LEU 185 - 224 GLN 202 ALA 199 - 225 GLU 203 ALA 181 - 226 GLU 203 LYS 200 - 227 LEU 204 LEU 155 - 228 LEU 204 THR 159 - 229 LEU 204 ILE 178 - 230 LEU 204 ALA 181 - 231 LEU 204 LEU 182 - 232 LEU 204 LEU 185 - 233 GLN 206 GLN 202 - 234 VAL 207 ALA 177 - 235 VAL 207 ILE 178 - 236 VAL 207 LEU 204 - 237 SER 208 ILE 178 - 238 SER 208 LEU 204 - 239 LYS 210 PRO 171 - 240 LEU 211 GLN 162 - 241 LEU 211 VAL 163 - 242 LEU 211 LEU 170 - 243 LEU 211 ILE 178 - 244 LEU 211 SER 208 - 245 MET 212 SER 208 - 246 GLU 213 LYS 210 - 247 ILE 214 ALA 166 - 248 ILE 214 LYS 169 - 249 ILE 214 LEU 170 - 250 ILE 214 LYS 210 - 251 ILE 214 LEU 211 - 252 ALA 215 GLN 162 - 253 ALA 215 LEU 211 - 254 ALA 215 MET 212 - 255 ARG 219 THR 16 - 256 LEU 220 MET 17 - 257 LEU 220 SER 40 - 258 LEU 220 ALA 42 - 259 LEU 220 ARG 80 - 260 LEU 220 GLY 81 - 261 LEU 221 ILE 14 - 262 LEU 221 THR 16 - 263 LEU 221 PHE 39 - 264 LEU 221 VAL 49 - 265 LEU 221 ILE 51 - 266 LEU 222 MET 17 - 267 LEU 222 ALA 42 - 268 THR 223 GLN 46 - 269 THR 223 ALA 48 - 270 GLY 224 SER 50 - -Geometry of the virtual chain. - Res d Theta Phi Dsc Alpha Omega -D 1 0.000 0.000 0.000 0.000 0.000 0.000 -VAL 2 3.805 0.000 0.000 0.752 64.366 160.827 -LEU 3 3.802 89.504 0.000 2.146 147.232 -49.102 -LEU 4 3.805 89.504 180.000 0.761 145.987 -79.650 -LEU 5 3.814 140.115 11.395 2.139 170.754 -143.782 -ASP 6 3.808 130.411 -147.350 1.982 153.142 -151.930 -VAL 7 3.803 103.635 -130.205 1.465 151.142 -101.647 -THR 8 3.793 140.640 172.239 1.468 148.381 -108.295 -PRO 9 3.810 106.742 -111.483 1.403 91.890 -105.463 -LEU 10 3.826 94.720 -157.436 2.121 162.485 -132.796 -SER 11 3.802 137.190 21.985 1.274 163.528 -111.570 -LEU 12 3.831 119.304 -85.669 2.101 162.962 -157.877 -GLY 13 3.799 123.205 -151.734 0.000 0.000 0.000 -ILE 14 3.786 146.851 114.970 1.918 138.447 -86.903 -GLU 15 3.752 140.542 -88.030 2.755 152.523 -28.111 -THR 16 3.800 115.178 -97.974 1.450 150.173 -99.259 -MET 17 3.828 132.212 -172.776 2.534 144.691 -47.340 -GLY 18 3.790 111.805 -56.902 0.000 0.000 0.000 -GLY 19 3.806 92.794 38.234 0.000 0.000 0.000 -VAL 20 3.791 92.788 -87.621 1.467 143.322 -60.954 -MET 21 3.796 126.194 143.290 2.675 143.309 -20.759 -THR 22 3.773 113.089 -118.080 1.452 172.171 -63.183 -THR 23 3.796 112.569 -160.833 1.452 167.551 -48.151 -LEU 24 3.798 120.906 -132.878 1.907 148.910 -125.048 -ILE 25 3.838 97.232 170.225 1.926 171.779 -163.410 -ALA 26 3.801 118.753 29.297 0.756 152.059 -67.654 -LYS 27 3.784 127.998 -134.181 3.054 133.324 -45.755 -ASN 28 3.804 116.230 -84.882 1.956 140.234 -157.929 -THR 29 3.768 94.651 20.664 1.463 164.422 -61.195 -THR 30 3.788 113.855 152.239 1.442 147.785 -102.327 -ILE 31 3.799 116.600 -123.999 1.932 166.513 80.412 -PRO 32 2.980 145.771 -96.357 1.395 144.347 -101.895 -THR 33 3.804 90.258 58.984 1.458 142.473 -72.626 -LYS 34 3.814 136.826 149.508 3.237 158.671 -37.884 -HIS 35 3.812 124.431 -162.645 2.751 154.805 -178.096 -SER 36 3.803 132.097 169.410 1.253 156.005 -126.337 -GLN 37 3.801 140.800 -172.937 2.779 156.850 -50.530 -VAL 38 3.806 133.321 179.297 1.464 169.788 -45.152 -PHE 39 3.797 119.881 -123.174 2.937 148.223 -151.994 -SER 40 3.793 132.915 177.122 1.270 147.792 -46.605 -THR 41 3.790 143.636 -152.950 1.439 149.674 -103.100 -ALA 42 3.800 122.778 -70.913 0.765 131.466 -79.446 -GLU 43 3.829 94.790 -149.676 0.770 157.207 -80.440 -ASP 44 3.822 137.530 46.173 1.998 164.455 -147.746 -ASN 45 3.799 113.763 -98.584 2.007 143.090 -73.792 -GLN 46 3.831 90.725 8.870 2.825 155.964 -38.381 -SER 47 3.803 107.434 170.028 1.266 118.713 -79.163 -ALA 48 3.800 99.927 -166.126 0.771 149.139 -86.887 -VAL 49 3.800 142.925 20.547 1.482 146.474 -101.824 -SER 50 3.799 125.785 -147.856 1.259 160.320 -139.229 -ILE 51 3.809 116.298 -135.654 1.673 170.431 168.832 -HIS 52 3.788 108.874 -152.738 2.750 150.021 -3.256 -VAL 53 3.813 108.471 -172.977 1.459 170.726 -58.232 -LEU 54 3.800 115.219 -146.278 2.176 163.094 -153.332 -GLN 55 3.808 137.475 -169.635 2.815 152.552 -41.543 -GLY 56 3.803 119.122 -164.119 0.000 0.000 0.000 -GLU 57 3.810 148.658 68.347 2.139 148.580 -175.667 -ARG 58 3.808 100.201 -100.486 3.030 160.426 77.878 -LYS 59 3.811 123.955 111.448 2.347 133.477 -161.107 -ARG 60 3.791 92.409 -141.120 3.626 178.514 -45.766 -ALA 61 3.804 109.139 75.778 0.764 126.256 -74.260 -ALA 62 3.822 89.836 -145.134 0.766 132.619 -79.758 -ASP 63 3.819 91.504 60.224 1.978 139.971 -139.400 -ASN 64 3.787 91.373 58.634 1.979 162.368 -157.463 -LYS 65 3.770 132.159 80.491 2.697 137.901 12.370 -SER 66 3.781 111.442 -90.289 1.254 149.636 -37.128 -LEU 67 3.788 110.985 -136.797 2.093 147.025 -128.302 -GLY 68 3.800 93.813 -176.671 0.000 0.000 0.000 -GLN 69 3.808 141.976 -77.675 2.842 137.010 -79.530 -PHE 70 3.784 142.951 -122.561 2.988 100.672 -85.427 -ASN 71 3.805 137.637 175.720 1.983 160.579 -149.139 -LEU 72 3.781 133.166 -119.287 2.074 153.369 -20.645 -ASP 73 3.832 109.675 -153.816 2.023 117.705 -72.275 -GLY 74 3.805 135.997 176.317 0.000 0.000 0.000 -ILE 75 3.798 94.543 72.016 1.916 167.670 -109.399 -ASN 76 3.824 106.052 159.243 1.976 164.760 -162.056 -PRO 77 3.836 121.491 -125.899 1.411 121.566 -136.218 -ALA 78 3.796 111.195 -76.201 0.764 142.544 -89.854 -PRO 79 3.779 141.063 141.846 1.398 125.474 -134.064 -ARG 80 3.805 113.463 -82.743 3.705 119.273 -55.912 -GLY 81 3.803 112.725 -85.742 0.000 0.000 0.000 -MET 82 3.784 95.098 24.955 2.094 161.628 -132.598 -PRO 83 3.821 103.395 92.790 1.397 129.625 -137.667 -GLN 84 3.821 115.934 88.374 2.753 156.633 -147.211 -ILE 85 3.786 112.023 -137.895 1.646 165.989 -175.607 -GLU 86 3.775 108.456 178.442 2.762 153.075 -38.769 -VAL 87 3.794 111.839 -155.520 1.452 169.256 -72.412 -THR 88 3.801 117.649 -164.040 1.457 169.343 -69.420 -PHE 89 3.819 127.833 -169.465 3.008 158.753 153.425 -ASP 90 3.813 111.319 -161.804 1.981 152.001 -21.351 -ILE 91 3.814 122.127 -179.977 1.923 169.179 -126.313 -ASP 92 3.800 113.898 -172.658 1.984 117.387 -83.198 -ALA 93 3.822 132.778 -156.167 0.760 128.239 -77.049 -ASP 94 3.817 90.389 -88.041 1.976 139.645 -130.163 -GLY 95 3.805 89.139 57.212 0.000 0.000 0.000 -ILE 96 3.822 94.591 -112.803 1.904 165.173 -104.374 -LEU 97 3.834 114.254 145.912 2.133 152.702 -13.611 -HIS 98 3.810 116.154 -139.595 2.723 145.161 -176.221 -VAL 99 3.833 113.844 -167.746 1.471 170.385 -48.900 -SER 100 3.808 119.224 -170.684 1.272 138.007 -80.005 -ALA 101 3.818 135.585 -179.956 0.762 154.604 -91.538 -LYS 102 3.787 119.817 -161.501 3.057 166.630 -40.552 -ASP 103 3.796 129.593 -174.529 1.990 148.894 -26.662 -LYS 104 3.795 104.818 -141.447 3.193 150.057 -117.572 -ASN 105 3.832 93.697 -155.842 2.003 124.634 -29.504 -SER 106 3.801 97.149 52.903 1.260 114.072 -83.503 -GLY 107 3.772 99.179 22.308 0.000 0.000 0.000 -LYS 108 3.804 90.429 -132.794 3.192 170.949 -114.494 -GLU 109 3.823 116.081 147.985 2.800 150.403 -44.764 -GLN 110 3.794 137.529 -171.740 2.183 156.230 99.788 -LYS 111 3.786 126.602 -169.277 3.023 161.761 -87.129 -ILE 112 3.784 142.452 -165.477 1.920 154.054 -47.876 -THR 113 3.782 123.848 -163.305 1.435 173.925 -81.646 -ILE 114 3.803 120.882 -153.360 1.897 166.755 -151.159 -LYS 115 3.826 121.502 -162.003 2.934 147.617 -94.385 -ALA 116 3.821 117.148 -124.831 0.758 131.780 -80.316 -SER 117 3.802 90.751 -115.569 1.266 116.654 -85.408 -SER 118 3.806 93.028 58.228 1.261 156.249 -106.071 -GLY 119 3.776 123.439 96.919 0.000 0.000 0.000 -LEU 120 3.793 126.507 44.015 2.115 171.281 -167.050 -ASN 121 3.806 125.039 -17.008 2.004 117.308 -81.155 -GLU 122 3.824 125.506 -126.036 0.756 130.075 -74.743 -ASP 123 3.807 97.791 -85.432 1.976 141.161 -111.375 -GLU 124 3.814 92.267 42.351 2.774 131.605 -103.565 -ILE 125 3.805 88.111 52.978 1.921 136.764 -85.355 -GLN 126 3.801 88.665 55.049 0.757 128.322 -76.000 -LYS 127 3.806 90.930 47.497 3.030 129.837 -30.176 -MET 128 3.838 90.548 49.631 2.189 154.336 -25.714 -VAL 129 3.790 92.665 53.183 1.461 142.738 -72.464 -ARG 130 3.822 89.030 46.373 3.820 122.087 -96.311 -ASP 131 3.810 94.575 51.048 1.975 143.807 -116.424 -ALA 132 3.801 93.447 43.938 0.762 127.471 -73.559 -GLU 133 3.805 88.806 56.647 0.755 128.481 -76.852 -ALA 134 3.784 92.057 42.693 0.761 126.849 -75.756 -ASN 135 3.822 89.587 52.935 1.975 138.635 -151.238 -ALA 136 3.797 100.815 38.004 0.757 131.091 -74.313 -GLU 137 3.812 92.499 121.417 0.766 128.629 -73.259 -ALA 138 3.807 96.554 43.752 0.763 126.496 -75.381 -ASP 139 3.806 87.783 50.230 1.972 148.760 -119.612 -ARG 140 3.796 91.494 50.559 3.870 149.459 -47.648 -LYS 141 3.808 88.949 51.940 2.780 156.871 -130.851 -PHE 142 3.817 90.416 48.837 2.977 131.483 -16.521 -GLU 143 3.802 91.147 49.084 0.762 129.825 -73.041 -GLU 144 3.803 93.893 51.751 2.829 119.574 -72.324 -LEU 145 3.824 90.420 45.282 2.095 141.985 -37.946 -VAL 146 3.810 90.579 56.224 1.462 144.808 -77.012 -GLN 147 3.823 90.246 44.656 2.480 151.065 -29.606 -THR 148 3.809 88.098 54.487 1.456 139.371 -72.764 -ARG 149 3.807 94.622 43.856 0.759 128.145 -74.870 -ASN 150 3.805 92.046 48.515 2.002 143.426 -124.427 -GLN 151 3.831 92.076 47.794 2.817 135.291 -100.566 -GLY 152 3.802 89.389 50.319 0.000 0.000 0.000 -ASP 153 3.817 90.979 48.557 1.985 134.290 -31.449 -HIS 154 3.812 90.152 53.074 2.703 127.487 -22.628 -LEU 155 3.797 89.849 48.536 2.107 151.130 -67.385 -LEU 156 3.782 91.948 48.937 2.103 135.300 -39.634 -HIS 157 3.825 93.595 46.133 2.747 142.858 -25.947 -SER 158 3.820 94.692 43.158 1.262 138.686 -91.597 -THR 159 3.783 95.802 45.357 1.461 143.946 -74.888 -ARG 160 3.821 91.265 51.678 4.083 143.386 -110.473 -LYS 161 3.822 90.837 52.193 0.764 125.635 -71.759 -GLN 162 3.782 90.836 48.255 2.777 134.345 -109.439 -VAL 163 3.828 93.320 49.604 1.466 139.839 -69.340 -GLU 164 3.801 90.306 55.531 0.764 122.939 -71.453 -GLU 165 3.794 92.518 45.207 0.760 132.924 -79.101 -ALA 166 3.802 89.870 50.150 0.761 130.795 -75.007 -GLY 167 3.798 95.561 49.604 0.000 0.000 0.000 -ASP 168 3.812 111.104 158.019 1.976 139.384 -126.386 -LYS 169 3.790 90.059 1.071 3.216 139.411 -102.499 -LEU 170 3.796 86.914 78.134 2.100 157.843 2.941 -PRO 171 3.856 113.484 80.989 1.401 127.012 -140.453 -ALA 172 3.821 115.966 -123.821 0.757 129.803 -73.813 -ASP 173 3.833 95.509 -119.181 1.997 133.671 -110.414 -ASP 174 3.807 89.480 53.085 1.969 139.031 -115.885 -LYS 175 3.794 95.951 46.283 2.968 141.575 -34.495 -THR 176 3.794 90.718 50.265 1.447 142.001 -72.333 -ALA 177 3.802 93.432 52.956 0.760 124.542 -72.910 -ILE 178 3.798 92.458 42.113 1.916 138.307 -83.232 -GLU 179 3.783 95.303 50.118 2.770 149.333 -111.161 -SER 180 3.793 93.925 47.479 1.268 134.736 -93.471 -ALA 181 3.809 88.196 51.365 0.755 129.750 -78.686 -LEU 182 3.802 90.238 48.748 2.114 145.859 -106.913 -THR 183 3.791 91.988 52.870 1.442 141.241 -68.960 -ALA 184 3.805 89.936 47.894 0.762 126.730 -74.242 -LEU 185 3.811 90.561 48.127 2.080 142.843 -38.781 -GLU 186 3.799 92.928 50.172 2.744 146.356 -54.989 -THR 187 3.805 89.892 52.311 1.452 140.203 -71.288 -ALA 188 3.803 91.000 49.989 0.759 126.556 -74.384 -LEU 189 3.804 91.938 50.782 2.101 145.973 -115.710 -LYS 190 3.826 87.672 60.407 2.977 143.058 -124.709 -GLY 191 3.808 91.003 62.727 0.000 0.000 0.000 -GLU 192 3.810 137.667 61.919 2.259 144.910 -169.502 -ASP 193 3.801 99.306 -120.261 1.988 154.984 -2.796 -LYS 194 3.811 108.124 114.317 3.162 134.200 -42.661 -ALA 195 3.783 94.507 -171.705 0.764 129.094 -74.323 -ALA 196 3.804 90.146 52.104 0.761 129.518 -75.134 -ILE 197 3.822 91.902 51.416 1.929 135.871 -84.174 -GLU 198 3.801 90.242 47.607 2.804 135.587 -98.522 -ALA 199 3.819 89.738 48.228 0.757 126.974 -73.552 -LYS 200 3.779 92.036 56.106 2.555 138.690 -164.731 -MET 201 3.814 92.854 44.761 2.525 139.841 -89.359 -GLN 202 3.804 86.971 51.998 2.770 136.598 -52.839 -GLU 203 3.810 93.068 50.817 2.779 133.395 -47.738 -LEU 204 3.807 88.950 49.459 2.088 146.049 -44.145 -ALA 205 3.818 90.099 50.222 0.766 131.454 -76.275 -GLN 206 3.807 89.605 50.477 2.800 138.285 -108.190 -VAL 207 3.810 96.491 52.163 1.452 131.179 -99.656 -SER 208 3.832 101.620 34.537 1.282 143.635 -121.055 -GLN 209 3.831 98.740 70.541 2.800 146.292 -63.020 -LYS 210 3.814 95.192 110.680 2.590 151.502 8.740 -LEU 211 3.820 91.807 44.557 2.026 141.113 -37.360 -MET 212 3.799 90.344 50.640 1.943 147.665 -154.591 -GLU 213 3.814 90.445 51.230 2.639 115.521 -43.325 -ILE 214 3.810 91.258 51.770 1.899 136.411 -83.275 -ALA 215 3.813 95.482 42.242 0.760 127.743 -75.533 -GLN 216 3.804 89.576 48.196 2.380 147.752 19.775 -D 217 5.724 108.872 -164.593 0.000 180.000 180.000 -ASN 218 16.379 153.925 0.000 2.010 91.772 -168.323 -ARG 219 3.841 137.249 32.484 3.520 144.620 87.375 -LEU 220 3.842 122.729 -54.436 2.064 161.053 -160.164 -LEU 221 3.824 133.015 -144.769 2.123 166.937 -153.618 -LEU 222 3.809 129.406 -151.085 2.094 160.774 -111.286 -THR 223 3.829 127.031 -135.203 1.486 147.459 -97.144 -GLY 224 3.920 114.807 -120.050 0.000 0.000 0.000 - - -******************************************************************************** - Processor 0: end reading molecular data. -******************************************************************************** - - -Mesoscopic molecular dynamics (MD) calculation. - -******************************************************************************** - - Calling chainbuild -====================MD calculation start==================== - Initial velocities randomly generated - Initial velocities - 0 0.10204 0.04089 0.03598 0.00000 0.00000 0.00000 - 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 2 -0.09222 -0.02125 -0.09863 -0.10081 -0.06261 -0.00899 - 3 -0.02274 -0.04397 0.11741 0.00674 -0.01743 -0.00233 - 4 0.01813 0.01891 -0.15042 0.00015 0.07290 -0.08569 - 5 -0.04058 0.04048 0.13052 -0.00403 -0.02642 0.10059 - 6 0.06010 0.08053 -0.10701 0.02393 -0.00582 -0.07454 - 7 -0.01416 -0.14074 0.13988 -0.10982 -0.09032 0.05143 - 8 0.03456 0.03867 -0.02239 -0.03993 -0.05695 -0.09531 - 9 -0.10083 -0.02588 -0.12563 -0.03219 -0.02560 -0.08066 - 10 0.07381 0.03584 0.05136 0.05401 0.03339 0.08988 - 11 0.03723 -0.04959 0.07517 -0.09964 -0.02948 -0.00958 - 12 -0.05986 -0.01406 -0.04048 -0.03918 0.02731 -0.03489 - 13 -0.08412 0.09033 -0.02122 0.00000 0.00000 0.00000 - 14 0.05719 -0.07791 -0.00527 0.07359 -0.03066 0.05493 - 15 0.02498 0.04619 0.05882 0.03925 0.04445 -0.04154 - 16 -0.02074 0.00204 -0.09224 0.03162 0.00110 0.02476 - 17 0.00821 -0.11078 0.04106 0.02299 -0.03325 0.04005 - 18 0.05096 0.06218 0.07031 0.00000 0.00000 0.00000 - 19 -0.04067 0.03207 -0.08032 0.00000 0.00000 0.00000 - 20 -0.00621 0.02116 0.00071 0.05485 -0.01972 -0.03881 - 21 0.05461 -0.06362 0.04080 0.01091 -0.05138 0.03176 - 22 -0.08436 0.08071 -0.00327 -0.04295 0.10831 -0.00865 - 23 0.09157 -0.07351 0.01886 0.02990 -0.00691 0.02560 - 24 -0.01608 0.02830 -0.00912 0.00398 0.01833 0.01985 - 25 -0.02261 0.00657 0.04769 -0.02961 0.03714 -0.07603 - 26 -0.02162 0.05081 0.01865 -0.05841 0.04954 -0.08167 - 27 0.06117 -0.11958 -0.02817 -0.03836 -0.03984 -0.07496 - 28 0.00664 0.03617 0.01124 -0.08746 0.10456 -0.00390 - 29 -0.07918 0.04810 -0.04491 -0.10944 0.02407 -0.00531 - 30 0.03024 -0.03003 -0.07711 -0.04510 -0.00521 -0.01042 - 31 -0.06221 0.05363 0.06225 0.01415 -0.01721 0.11924 - 32 0.06836 -0.02041 -0.01835 0.03362 -0.05933 -0.02889 - 33 -0.03246 0.03377 -0.03090 -0.01430 -0.07764 0.02900 - 34 0.04213 0.00090 0.04409 -0.00276 -0.03468 0.00813 - 35 -0.05216 -0.03894 -0.01695 0.00757 -0.03331 -0.02528 - 36 0.07945 -0.07054 0.02108 -0.02715 0.03312 0.01612 - 37 -0.07713 0.04196 -0.02289 -0.07197 0.02712 -0.01178 - 38 0.06226 0.05176 -0.04952 -0.00148 0.07812 0.02025 - 39 -0.01512 -0.03112 0.08090 0.02962 -0.04268 0.05120 - 40 0.01207 0.00173 0.06160 0.00622 -0.00908 -0.08123 - 41 -0.03743 -0.03151 -0.11479 -0.03644 -0.05543 0.00149 - 42 0.03628 0.05265 0.10445 0.03346 0.00470 0.06131 - 43 -0.03523 -0.17912 -0.03785 -0.01403 -0.04400 -0.04168 - 44 0.02263 0.19093 -0.05182 0.01412 0.12263 -0.02106 - 45 -0.04258 -0.01694 -0.05079 0.02705 -0.07160 -0.00052 - 46 0.05341 -0.05887 0.09398 0.00991 -0.04378 -0.00345 - 47 -0.03877 -0.05621 -0.07170 0.00928 0.00776 -0.06221 - 48 -0.03229 0.02406 0.10199 -0.00737 0.15322 0.08215 - 49 0.03250 0.18773 -0.01932 0.06341 0.06809 -0.05798 - 50 -0.02608 -0.25251 -0.05427 0.02627 -0.07745 -0.01959 - 51 0.07276 0.11504 0.04619 0.05655 0.11686 0.00891 - 52 -0.07623 0.06055 -0.02073 -0.04505 0.00777 0.03297 - 53 0.04851 0.01334 -0.02100 -0.00267 -0.03646 0.00654 - 54 0.04128 0.00807 0.07966 0.00059 -0.03994 0.01573 - 55 -0.07085 -0.05953 -0.12530 -0.02811 -0.01354 -0.00681 - 56 0.04791 -0.03143 0.05564 0.00000 0.00000 0.00000 - 57 -0.00499 -0.03378 -0.02924 0.00834 0.03155 0.01980 - 58 -0.00795 0.03317 0.05832 -0.01750 0.04228 0.00694 - 59 -0.03775 0.03814 -0.12899 -0.05258 0.02342 0.00804 - 60 0.05833 0.07777 0.06078 0.04423 -0.02197 0.08710 - 61 -0.11845 -0.08541 0.08586 -0.00983 -0.00809 -0.05944 - 62 0.16058 0.08896 -0.05467 -0.00248 -0.00904 0.00205 - 63 -0.07717 -0.12937 -0.00895 -0.03494 -0.07321 0.02773 - 64 -0.02338 0.06761 -0.09248 -0.01940 0.02533 0.05274 - 65 -0.05008 -0.05204 0.17344 0.04006 -0.02168 0.05759 - 66 0.04617 -0.00259 -0.00217 0.05345 0.02170 0.05678 - 67 -0.09152 -0.02788 -0.18261 0.05357 0.01853 -0.08686 - 68 0.15998 0.05056 0.15198 0.00000 0.00000 0.00000 - 69 -0.06127 -0.05259 0.02369 -0.03173 0.03921 0.00096 - 70 0.02864 -0.01107 -0.14288 -0.01525 0.03499 -0.01604 - 71 0.03320 0.01155 0.03102 0.04029 0.08120 0.05939 - 72 -0.01798 0.09864 0.11661 -0.01073 0.03148 0.04267 - 73 0.00179 -0.14076 -0.03026 -0.05719 -0.07523 -0.06733 - 74 -0.01806 0.01379 -0.03875 0.00000 0.00000 0.00000 - 75 0.01955 0.07668 0.06839 -0.04941 0.10890 -0.02348 - 76 0.02886 0.00998 -0.06187 -0.03590 0.04036 -0.01858 - 77 -0.05476 -0.02650 -0.11735 -0.05014 0.01978 0.03159 - 78 -0.03080 -0.11998 0.12241 -0.03145 0.01730 0.02521 - 79 0.04514 0.22139 -0.00810 -0.01949 0.12804 0.03835 - 80 0.02363 -0.05296 0.03207 0.01403 -0.05343 0.01437 - 81 -0.07729 -0.06007 -0.00200 0.00000 0.00000 0.00000 - 82 0.06048 0.04184 -0.05429 0.01145 0.02697 -0.05617 - 83 -0.08300 -0.06001 0.02500 -0.03433 0.02732 0.01295 - 84 -0.02205 0.03227 -0.06198 0.09639 0.01426 0.00423 - 85 0.22528 0.00212 0.08898 0.07922 0.03850 0.01942 - 86 -0.23098 -0.02022 -0.02834 -0.13436 0.00926 -0.00466 - 87 0.08016 0.01600 0.00770 0.03329 0.08124 -0.01810 - 88 0.01943 0.05863 0.04988 0.06843 -0.00557 0.01177 - 89 -0.02414 -0.10649 0.02087 -0.02057 -0.02906 0.01533 - 90 -0.02985 0.15971 -0.07423 0.01361 0.05677 -0.05459 - 91 0.04773 -0.12488 0.00638 0.03976 -0.09000 -0.03842 - 92 0.06799 0.02092 0.11132 -0.06909 0.04607 0.04282 - 93 -0.13330 0.01077 -0.14311 -0.09453 -0.01785 -0.07113 - 94 0.05911 -0.05143 -0.08909 0.02716 -0.00704 0.04724 - 95 0.02027 -0.00788 0.11878 0.00000 0.00000 0.00000 - 96 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-0.01833 -0.04458 -0.10777 0.00000 0.00000 0.00000 -168 0.04918 0.20003 0.04058 -0.02325 0.04746 0.03450 -169 -0.02188 -0.10950 0.00510 0.01834 -0.02847 0.05725 -170 -0.06921 0.07285 0.07468 -0.00209 0.02078 0.03136 -171 0.10639 -0.05811 -0.03480 0.05797 -0.01794 -0.10735 -172 -0.06823 -0.01776 -0.09199 0.00705 0.00529 -0.02495 -173 0.03396 0.09884 0.08576 -0.03231 -0.04341 -0.00192 -174 -0.03640 -0.09629 -0.07468 -0.03298 0.02050 -0.06551 -175 0.03086 0.00026 0.04176 0.06035 -0.00820 0.03506 -176 -0.03691 0.01011 0.01911 0.00597 0.05784 -0.01443 -177 0.02038 0.02604 -0.11697 0.05659 -0.07771 0.02082 -178 -0.02495 -0.00008 0.10202 -0.04836 -0.04556 0.06384 -179 -0.02556 -0.01885 0.03208 0.03676 -0.04026 -0.02981 -180 -0.03394 0.02830 -0.06237 0.09317 0.05683 -0.03622 -181 0.08574 -0.01389 0.01295 0.11644 0.05611 -0.01989 -182 0.03220 -0.01264 0.07730 -0.01284 0.06299 -0.07104 -183 0.00485 -0.00705 -0.14702 -0.03566 0.03041 -0.05196 -184 -0.00340 -0.05430 0.05348 -0.01853 0.04307 0.05840 -185 -0.06502 0.08839 0.02305 -0.02650 0.01568 0.01263 -186 -0.02511 0.04277 -0.08714 0.03890 -0.00978 0.06495 -187 0.02373 -0.15328 0.12140 0.04785 -0.05532 0.09036 -188 -0.01796 0.12698 -0.05138 0.08366 0.09390 -0.00478 -189 0.06042 -0.04674 0.05723 -0.04175 -0.00168 0.04025 -190 -0.05012 0.01664 -0.04368 -0.00148 0.01683 -0.06016 -191 -0.02176 0.05267 0.16510 0.00000 0.00000 0.00000 -192 0.06761 -0.04152 -0.10537 0.03064 -0.07114 -0.10245 -193 -0.00283 -0.11266 -0.03317 0.03218 0.02427 -0.03032 -194 -0.01901 0.16890 -0.04089 -0.02986 0.05547 0.00673 -195 0.05448 -0.12163 0.10629 -0.05829 0.00526 -0.01443 -196 -0.13594 0.04072 -0.05686 -0.03776 0.07928 -0.05936 -197 0.12828 0.03125 -0.05407 0.08605 -0.00392 -0.07247 -198 -0.00476 0.00893 0.05422 -0.02404 -0.00822 -0.00328 -199 -0.08991 0.02386 -0.09984 0.01205 0.00493 0.02385 -200 0.05465 -0.03841 0.05398 0.02990 -0.01222 0.01811 -201 -0.00158 0.03791 -0.00802 -0.03508 -0.02514 0.01607 -202 -0.02462 -0.09352 0.06341 -0.00329 -0.03820 0.06909 -203 0.03763 -0.05808 -0.16041 0.04369 0.01025 -0.02516 -204 -0.02348 0.14078 0.19006 -0.04325 0.11050 0.09888 -205 0.06581 -0.09518 -0.03750 0.07015 0.03028 0.01233 -206 -0.14114 0.04057 -0.01090 -0.05053 0.00957 -0.00937 -207 0.16872 -0.04157 -0.09247 0.06297 0.03362 -0.01742 -208 -0.10149 0.03625 0.15744 0.03409 0.14146 0.08809 -209 0.05576 0.04790 -0.11163 -0.00373 0.02938 -0.04211 -210 0.04128 -0.07953 0.02839 0.01492 -0.02583 0.01180 -211 -0.08620 0.07526 0.00291 -0.03235 0.03530 0.02191 -212 0.10118 0.02090 -0.00169 0.01116 -0.02018 0.03398 -213 -0.15602 -0.08154 0.10453 -0.03017 -0.06367 0.04684 -214 0.13155 0.09117 -0.06254 0.03751 -0.05247 -0.07011 -215 -0.09194 0.01694 -0.02417 -0.00260 -0.02235 -0.01190 -216 0.02599 -0.06956 -0.02112 0.01219 -0.08036 0.02891 -217 0.00530 -0.11953 0.12398 0.00000 0.00000 0.00000 -218 -0.04229 0.08589 -0.16978 0.00183 0.06045 -0.04228 -219 0.08519 0.09872 0.14448 0.02493 -0.01434 0.05177 -220 -0.05105 -0.16825 -0.11547 -0.07864 -0.10478 -0.06842 -221 0.02136 0.12714 -0.00816 -0.01591 0.06954 0.05714 -222 0.00173 -0.06242 0.05265 -0.02486 -0.03370 0.03962 -223 -0.02237 -0.05072 -0.02824 0.00544 -0.00415 -0.00829 -224 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - Calling the zero-angular momentum subroutine - vcm right after adjustment: - 1.290537081933336E-017 -7.544713713111742E-019 -4.966169788600077E-018 - - - alpha-carbon coordinates centroid coordinates - X Y Z X Y Z -D ( 1) 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -VAL( 2) 3.80464 0.00000 0.00000 3.12299 0.22565 -0.22259 -LEU( 3) 3.77171 -3.80165 0.00000 3.02576 -5.61176 -0.87776 -LEU( 4) 7.57635 -3.80165 0.00000 7.86325 -4.27440 -0.52224 -LEU( 5) 10.50327 -1.40392 0.48324 9.96207 -0.05071 2.04944 -ASP( 6) 13.96274 -1.37948 -1.10749 13.59244 -1.13041 -3.03907 -VAL( 7) 16.31235 -1.03226 1.86207 15.46875 -1.49858 2.96528 -THR( 8) 20.01032 -1.12496 2.70272 20.57535 0.22080 2.85549 -PRO( 9) 20.58357 -4.26176 4.78752 21.03314 -4.71421 3.53782 -LEU( 10) 23.79785 -2.97452 6.41577 24.86188 -4.80475 6.54815 -SER( 11) 25.42661 0.39359 7.09180 25.45658 0.69817 8.32804 -LEU( 12) 27.58975 2.00983 4.37365 26.60832 1.43010 2.60825 -GLY( 13) 30.46683 4.37072 5.13472 30.46683 4.37072 5.13472 -ILE( 14) 34.20278 4.96701 4.98461 34.44743 6.76575 4.36518 -GLU( 15) 37.31681 4.35741 6.98767 39.58911 2.81595 7.21356 -THR( 16) 38.50223 7.30647 9.07114 37.30580 7.94412 9.58513 -MET( 17) 41.66993 7.88502 11.14189 42.97690 9.72713 12.29070 -GLY( 18) 42.12704 5.21391 13.79187 42.12704 5.21391 13.79187 -GLY( 19) 40.86606 2.45482 11.49361 40.86606 2.45482 11.49361 -VAL( 20) 37.25125 3.02812 12.48334 36.69841 4.07318 13.35249 -MET( 21) 34.23408 2.78062 10.19358 32.17306 1.54803 9.01547 -THR( 22) 32.35970 6.03783 9.85862 32.90595 7.37628 9.99033 -THR( 23) 28.81729 5.55567 8.58237 27.76268 4.76272 9.18882 -LEU( 24) 27.44374 7.71566 5.77660 28.87250 8.57893 4.85467 -ILE( 25) 24.21512 5.72977 5.17431 23.64567 5.77583 3.33515 -ALA( 26) 22.65128 3.85516 8.08747 22.25227 4.19515 8.63174 -LYS( 27) 21.32417 0.31220 8.13430 20.79526 -2.05301 9.99284 -ASN( 28) 17.74115 -0.15677 6.94652 17.33855 -1.60446 8.19882 -THR( 29) 17.63076 3.08103 5.02287 18.58797 4.18712 5.01293 -THR( 30) 15.23236 3.04018 2.09129 13.92188 3.47351 2.50938 -ILE( 31) 16.69128 3.89011 -1.31219 17.85577 2.45266 -1.86922 -PRO( 32) 17.12969 6.02867 -3.34045 16.08716 6.37692 -4.19869 -THR( 33) 19.06164 8.08010 -0.78502 19.41767 7.42803 0.46990 -LYS( 34) 21.92474 10.60013 -0.83149 22.81466 12.92282 -2.90311 -HIS( 35) 23.98630 11.57644 2.22232 22.19112 10.21051 3.79715 -SER( 36) 27.19567 13.58190 2.59672 27.02158 14.24498 1.54827 -GLN( 37) 29.75990 14.57445 5.22159 30.25336 13.26667 7.62398 -VAL( 38) 32.94672 16.65239 5.10449 33.05279 18.08647 4.82932 -PHE( 39) 36.23671 15.13578 6.24151 34.77674 12.58802 6.21742 -SER( 40) 39.79667 16.44310 6.30921 40.22725 17.49576 6.87392 -THR( 41) 43.43671 15.39146 6.20894 44.15570 16.33534 5.39519 -ALA( 42) 45.14245 13.60605 9.09694 45.18195 12.84393 9.15559 -GLU( 43) 48.60786 15.06525 8.37295 49.10444 14.54519 8.09767 -ASP( 44) 50.11477 18.48340 7.56256 50.63030 19.40939 9.25579 -ASN( 45) 50.74077 19.04078 3.85748 52.40175 19.40473 2.79146 -GLN( 46) 48.85014 15.81974 3.00375 47.08458 13.89159 4.07389 -SER( 47) 48.36331 15.74970 -0.76742 49.31120 15.24249 -1.43615 -ALA( 48) 45.76522 12.98966 -1.04150 46.03169 12.47121 -1.54597 -VAL( 49) 43.12803 11.10114 0.93775 42.06796 12.08556 1.25862 -SER( 50) 42.15031 7.46517 0.43068 43.20428 6.79215 0.57996 -ILE( 51) 38.41738 6.70555 0.43033 37.40754 7.96865 -0.00005 -HIS( 52) 37.89345 3.13386 1.57971 38.63319 0.71542 2.65974 -VAL( 53) 34.20678 2.25637 1.15471 33.35846 2.56819 0.00898 -LEU( 54) 32.79615 -0.11723 3.76514 34.38472 0.17720 5.22327 -GLN( 55) 29.60774 -2.13071 4.29666 27.87520 -3.76168 2.79246 -GLY( 56) 28.84900 -3.51623 7.75555 28.84900 -3.51623 7.75555 -GLU( 57) 27.91241 -2.86073 11.39015 25.79901 -2.64319 11.13955 -ARG( 58) 31.33161 -3.17958 13.03574 32.27926 -5.85907 14.08727 -LYS( 59) 33.22850 -0.26008 14.58581 31.31859 0.24988 15.85077 -ARG( 60) 36.55773 -1.52626 13.28830 39.10975 -3.23867 15.21227 -ALA( 61) 36.80528 -0.79277 9.56405 37.24213 -0.24843 9.25288 -ALA( 62) 38.74020 -4.05088 9.06215 39.39940 -4.22197 9.41219 -ASP( 63) 35.81533 -6.11139 10.39877 36.35776 -6.33604 12.28798 -ASN( 64) 33.51483 -4.75579 7.71372 32.78184 -3.23428 8.74520 -LYS( 65) 33.03381 -5.68001 4.09085 32.51991 -7.02673 1.81131 -SER( 66) 35.30354 -3.66413 1.83706 36.47860 -3.51690 1.42560 -LEU( 67) 33.44335 -2.46101 -1.23613 31.42756 -2.18110 -0.74937 -GLY( 68) 36.52327 -0.86412 -2.78675 36.52327 -0.86412 -2.78675 -GLN( 69) 38.74243 2.22092 -2.55230 41.16735 1.60138 -1.20691 -PHE( 70) 40.09046 5.13106 -4.56017 37.63092 6.82836 -4.53964 -ASN( 71) 42.20725 8.23213 -3.94282 43.92210 7.27875 -3.65380 -LEU( 72) 41.54744 11.93405 -4.33468 40.27980 13.55357 -4.06514 -ASP( 73) 44.85344 13.77769 -4.93296 45.79531 13.31130 -6.66185 -GLY( 74) 45.89344 17.36305 -5.67091 45.89344 17.36305 -5.67091 -ILE( 75) 45.13365 18.62348 -2.16929 44.27750 17.52292 -0.85566 -ASN( 76) 47.13764 21.85302 -1.74999 46.49011 23.03518 -3.19513 -PRO( 77) 49.54602 22.34900 1.19472 50.25138 22.94551 0.12803 -ALA( 78) 47.65734 23.10126 4.40084 46.91782 23.08393 4.20992 -PRO( 79) 47.74520 22.36391 8.10628 47.53064 23.74430 8.16474 -ARG( 80) 46.16404 19.02748 9.02485 45.94715 17.14246 12.20673 -GLY( 81) 42.40074 19.27073 9.51540 42.40074 19.27073 9.51540 -MET( 82) 41.96977 22.31287 7.30715 42.69090 24.10227 8.12161 -PRO( 83) 41.16530 20.81567 3.88480 42.42144 20.23367 4.06937 -GLN( 84) 37.47041 20.14498 3.18117 36.26966 22.58276 3.62409 -ILE( 85) 36.93505 16.81840 1.45438 38.35649 16.03257 1.18749 -GLU( 86) 33.22784 16.31911 0.94516 30.97609 17.54449 -0.08414 -VAL( 87) 32.32494 12.64524 0.65656 33.08009 11.57575 1.28338 -THR( 88) 28.90980 11.77488 -0.76615 28.21482 12.74599 -1.60143 -PHE( 89) 27.18944 8.36563 -0.80833 28.92283 6.59990 0.90236 -ASP( 90) 24.37181 8.26623 -3.37603 23.62194 9.17104 -4.97123 -ILE( 91) 22.24160 5.15112 -3.93045 22.30046 3.82182 -2.54209 -ASP( 92) 19.87046 5.41412 -6.88788 20.86174 4.71930 -8.45969 -ALA( 93) 16.59202 3.64934 -7.75145 16.08104 3.91730 -8.24564 -ASP( 94) 18.52601 0.83260 -9.45212 18.64246 1.38663 -11.34476 -GLY( 95) 20.39633 0.22700 -6.19386 20.39633 0.22700 -6.19386 -ILE( 96) 23.77401 1.37793 -7.56155 23.99553 1.46286 -9.45099 -LEU( 97) 25.99305 3.15317 -4.98794 26.90929 3.12325 -3.06158 -HIS( 98) 27.91614 6.19396 -6.24173 26.30959 6.20218 -8.44021 -VAL( 99) 30.62832 7.41630 -3.82538 31.22476 6.64823 -2.72159 -SER(100) 32.37036 10.73276 -4.50947 31.55911 11.66222 -4.81999 -ALA(101) 35.10253 12.78176 -2.80139 35.72729 12.40039 -2.58833 -LYS(102) 35.48718 16.45898 -3.61876 33.38099 18.17135 -5.02514 -ASP(103) 38.14140 18.92424 -2.48542 40.00046 19.63280 -2.46238 -LYS(104) 36.26277 22.16664 -1.88866 33.75189 21.93608 0.07093 -ASN(105) 39.36878 24.35050 -2.40514 41.32239 24.78980 -2.36504 -SER(106) 40.38259 22.93913 -5.78571 41.03931 21.87521 -5.63057 -GLY(107) 37.05056 21.55219 -6.88250 37.05056 21.55219 -6.88250 -LYS(108) 38.71192 18.28238 -7.89293 41.83773 18.33424 -8.53892 -GLU(109) 36.58748 15.12799 -7.50576 33.83689 14.75774 -7.87375 -GLN(110) 37.07995 11.37458 -7.75430 38.97469 10.91602 -8.73695 -LYS(111) 34.36230 8.73868 -7.79077 31.94150 9.86236 -9.21117 -ILE(112) 33.78600 5.01883 -7.40928 34.46666 3.70668 -6.18325 -THR(113) 30.63539 3.24950 -8.52706 29.92474 3.70284 -9.68803 -ILE(114) 29.50896 0.02505 -6.85386 30.24355 0.00348 -5.10530 -LYS(115) 26.99092 -2.32108 -8.52571 28.22403 -4.39413 -10.19541 -ALA(116) 23.85696 -3.22003 -6.53384 23.15130 -3.13567 -6.79621 -SER(117) 24.92097 -6.86798 -6.41057 25.24817 -7.28734 -7.55982 -SER(118) 28.21833 -6.05769 -4.69037 28.88916 -5.26949 -5.41124 -GLY(119) 28.72995 -6.29196 -0.95638 28.72995 -6.29196 -0.95638 -LEU(120) 27.56120 -9.10055 1.30978 28.56219 -8.94722 3.16707 -ASN(121) 24.91783 -11.68415 0.40226 25.70245 -13.52106 0.56056 -GLU(122) 21.78892 -12.47447 2.45280 21.16521 -12.80645 2.18372 -ASP(123) 23.35637 -14.99619 4.83486 23.00672 -16.85929 4.27673 -GLU(124) 26.48922 -12.86438 5.27123 28.13129 -13.05869 3.04434 -ILE(125) 24.22426 -9.94743 6.18574 23.06644 -9.05316 4.94057 -GLN(126) 22.67612 -12.11509 8.89712 22.27756 -12.74576 8.77024 -LYS(127) 26.12625 -13.17099 10.10951 29.03377 -13.99544 9.89222 -MET(128) 27.25634 -9.50384 10.20272 28.28054 -7.72714 9.43673 -VAL(129) 24.31529 -8.46785 12.35715 22.91246 -8.16649 12.08405 -ARG(130) 24.97859 -11.48926 14.60176 24.20894 -14.60608 12.53222 -ASP(131) 28.67941 -10.71258 15.07111 29.80174 -11.85752 13.91831 -ALA(132) 28.06469 -7.00457 15.63778 27.66855 -6.53836 15.18316 -GLU(133) 25.73624 -7.91049 18.50776 25.05974 -8.23351 18.41773 -ALA(134) 28.11600 -10.56186 19.78164 28.36609 -11.14916 19.36744 -ASN(135) 30.92950 -7.97539 19.82722 32.05511 -9.08585 18.64349 -ALA(136) 29.04744 -4.89603 21.00810 28.32927 -4.86423 21.24518 -GLU(137) 31.30503 -4.47810 24.05085 31.32836 -4.94536 24.65783 -ALA(138) 34.59420 -5.11709 22.24262 34.76311 -5.75574 21.86111 -ASP(139) 33.49913 -2.55128 19.65396 32.75525 -3.32821 18.00081 -ARG(140) 32.68726 -0.01878 22.36204 30.19961 1.30031 25.01766 -LYS(141) 36.16838 -0.55560 23.80975 36.36261 -1.81619 26.27966 -PHE(142) 37.70691 -0.12144 20.34408 38.35995 -0.05728 17.43995 -GLU(143) 35.71251 3.06479 19.77406 34.95330 3.13307 19.75606 -GLU(144) 36.82241 4.65291 23.04607 36.43973 3.38956 25.54865 -LEU(145) 40.43354 3.59104 22.36910 41.96160 2.18836 22.07667 -VAL(146) 40.38883 5.42807 19.03146 39.95472 5.01895 17.69630 -GLN(147) 38.70335 8.43256 20.68895 36.83218 9.83240 21.52062 -THR(148) 41.56213 8.48705 23.20569 41.79767 7.69093 24.40233 -ARG(149) 44.28098 7.96071 20.59307 44.35371 7.34499 20.15487 -ASN(150) 42.85963 10.69826 18.36441 41.81599 9.83349 16.89092 -GLN(151) 42.56620 13.13388 21.30634 40.30011 12.73435 22.93138 -GLY(152) 46.17755 12.38786 22.23137 46.17755 12.38786 22.23137 -ASP(153) 47.28108 12.91464 18.61588 47.24025 12.74146 16.63845 -HIS(154) 45.58367 16.32795 18.58445 43.90633 18.36180 19.18232 -LEU(155) 47.26838 17.18491 21.87763 46.86960 16.98407 23.93661 -LEU(156) 50.64685 16.07932 20.58527 51.95517 14.61477 19.83323 -HIS(157) 50.25282 17.93618 17.26473 49.53883 18.44472 14.66115 -SER(158) 48.81197 21.10145 18.84576 47.57282 21.16983 19.07312 -THR(159) 51.33141 21.30423 21.65988 51.45908 20.58165 22.92317 -ARG(160) 54.23562 21.02461 19.19328 55.44623 17.20043 18.42844 -LYS(161) 52.81654 23.89783 17.11021 52.12735 23.91872 16.78135 -GLN(162) 52.35033 25.99669 20.22154 49.89938 25.32583 21.34191 -VAL(163) 55.91857 25.36246 21.45354 56.64530 24.18232 21.92986 -GLU(164) 57.30815 26.67445 18.16746 57.15264 26.37822 17.48084 -GLU(165) 54.97168 29.66300 18.17988 54.21740 29.63276 18.09563 -ALA(166) 56.01276 30.45113 21.75104 55.87089 30.01908 22.36079 -GLY(167) 59.74892 30.26420 21.09498 59.74892 30.26420 21.09498 -ASP(168) 61.70466 32.19838 23.73489 63.26458 32.94850 22.78107 -LYS(169) 58.46559 33.08370 25.49153 56.22615 34.60010 23.75079 -LEU(170) 58.51200 29.56316 26.91058 57.73227 27.62093 26.73985 -PRO(171) 60.81363 29.17371 29.97927 59.61243 29.58015 30.57462 -ALA(172) 63.52130 26.49099 29.71006 64.26273 26.59255 29.82558 -ASP(173) 62.27861 24.41434 32.68228 62.96228 25.25379 34.36041 -ASP(174) 58.80923 24.31591 31.11844 57.76799 25.77437 31.93330 -LYS(175) 59.97971 23.42843 27.62002 61.30505 23.88147 25.00363 -THR(176) 62.08239 20.58497 28.99327 63.33336 20.55532 29.71952 -ALA(177) 59.16903 19.04130 30.88653 58.80800 19.37332 31.46747 -ILE(178) 56.77513 19.60956 27.99321 55.99946 21.30642 27.55745 -GLU(179) 59.02132 18.06190 25.37177 60.47552 19.80221 23.78182 -SER(180) 59.77208 14.98393 27.45751 60.57271 15.09798 28.43435 -ALA(181) 56.01922 14.54154 27.93746 55.58322 15.02542 28.31997 -LEU(182) 55.47520 14.96354 24.19807 55.14905 16.92581 23.48359 -THR(183) 58.01123 12.26327 23.39065 59.45045 12.17812 23.38550 -ALA(184) 56.38781 9.97600 25.96111 56.33352 10.12315 26.70677 -LEU(185) 52.94314 10.74231 24.52269 51.29760 11.97723 24.21437 -GLU(186) 54.04844 9.99828 20.96537 55.45094 10.96528 18.81481 -THR(187) 55.39592 6.62437 22.09738 56.56341 6.22586 22.86254 -ALA(188) 52.11827 5.83051 23.85596 51.81322 6.24878 24.41070 -LEU(189) 50.09495 6.68907 20.75076 49.61144 8.72037 20.52165 -LYS(190) 51.99085 3.90552 18.93614 54.53684 5.03272 17.88349 -GLY(191) 50.54322 1.28985 21.29541 50.54322 1.28985 21.29541 -GLU(192) 47.10742 -0.06725 22.22959 46.67268 -0.98372 20.21104 -ASP(193) 47.10585 0.76406 25.93862 47.85355 0.54706 27.76789 -LYS(194) 44.40100 3.37401 26.56739 41.35143 4.07678 27.02205 -ALA(195) 45.41719 3.99628 30.15758 45.43522 3.47961 30.71997 -ALA(196) 49.00873 4.58493 29.04923 49.45682 4.07609 28.70451 -ILE(197) 47.91271 7.12253 26.41001 47.09785 6.63970 24.72946 -GLU(198) 45.70608 8.85891 28.97262 43.19833 7.68392 29.41071 -ALA(199) 48.61299 8.85893 31.44977 49.01070 8.25067 31.66014 -LYS(200) 50.85913 10.68569 29.02096 52.68756 8.90603 29.14930 -MET(201) 48.12732 13.17192 28.06907 46.20827 12.63673 26.51825 -GLN(202) 47.68990 13.80896 31.79388 46.97301 12.60265 34.18221 -GLU(203) 51.41285 14.40847 32.33676 53.98697 13.41026 32.02241 -LEU(204) 51.38192 16.82276 29.39316 51.36762 17.17726 27.33603 -ALA(205) 48.37215 18.62822 30.89704 47.67251 18.33570 31.00530 -GLN(206) 50.21626 18.88051 34.21816 49.82684 16.54352 35.71004 -VAL(207) 53.40251 20.43603 32.82446 54.35215 19.37314 32.54598 -SER(208) 52.02024 22.63045 30.00388 51.74768 21.85175 29.02273 -GLN(209) 50.30785 25.31146 32.13815 49.31704 25.59424 34.74171 -LYS(210) 52.75548 28.09151 31.22926 54.22405 30.21985 31.36854 -LEU(211) 52.67161 27.12292 27.53519 53.02834 25.90595 25.95508 -MET(212) 48.87341 27.18003 27.58284 48.35147 25.33810 27.25140 -GLU(213) 48.91563 30.66198 29.13810 50.47210 32.22176 30.59022 -ILE(214) 51.25779 31.94019 26.41795 53.14113 31.70216 26.47301 -ALA(215) 49.47570 30.17676 23.54454 49.40600 29.42351 23.47149 -GLN(216) 46.14887 31.49246 24.83771 44.74271 32.56969 26.42661 -D (217) 41.90666 28.55440 22.36002 41.90666 28.55440 22.36002 -ASN(218) 35.83373 17.10882 12.34057 36.08057 18.99217 12.99709 -ARG(219) 36.86647 13.63217 11.07512 35.91679 10.97444 13.17841 -LEU(220) 40.25090 12.95692 9.38759 41.35670 14.12239 10.68358 -LEU(221) 41.33466 10.62907 6.55367 39.66018 10.62511 5.24850 -LEU(222) 44.70963 8.97271 5.94204 45.09347 7.65736 7.52588 -THR(223) 46.59523 8.73948 2.61774 47.60869 9.81163 2.43634 -GLY(224) 47.30205 5.08731 1.38034 47.30205 5.08731 1.38034 - -Geometry of the virtual chain. - Res d Theta Phi Dsc Alpha Omega -D 1 0.000 0.000 0.000 0.000 0.000 0.000 -VAL 2 3.805 0.000 0.000 0.752 64.366 160.827 -LEU 3 3.802 89.504 0.000 2.146 147.232 -49.102 -LEU 4 3.805 89.504 180.000 0.761 145.987 -79.650 -LEU 5 3.814 140.115 11.395 2.139 170.754 -143.782 -ASP 6 3.808 130.411 -147.350 1.982 153.142 -151.930 -VAL 7 3.803 103.635 -130.205 1.465 151.142 -101.647 -THR 8 3.793 140.640 172.239 1.468 148.381 -108.295 -PRO 9 3.810 106.742 -111.483 1.403 91.890 -105.463 -LEU 10 3.826 94.720 -157.436 2.121 162.485 -132.796 -SER 11 3.802 137.190 21.985 1.274 163.528 -111.570 -LEU 12 3.831 119.304 -85.669 2.101 162.962 -157.877 -GLY 13 3.799 123.205 -151.734 0.000 180.000 180.000 -ILE 14 3.786 146.851 114.970 1.918 138.447 -86.903 -GLU 15 3.752 140.542 -88.030 2.755 152.523 -28.111 -THR 16 3.800 115.178 -97.974 1.450 150.173 -99.259 -MET 17 3.828 132.212 -172.776 2.534 144.691 -47.340 -GLY 18 3.790 111.805 -56.902 0.000 180.000 180.000 -GLY 19 3.806 92.794 38.234 0.000 180.000 180.000 -VAL 20 3.791 92.788 -87.621 1.467 143.322 -60.954 -MET 21 3.796 126.194 143.290 2.675 143.309 -20.759 -THR 22 3.773 113.089 -118.080 1.452 172.171 -63.183 -THR 23 3.796 112.569 -160.833 1.452 167.551 -48.151 -LEU 24 3.798 120.906 -132.878 1.907 148.910 -125.048 -ILE 25 3.838 97.232 170.225 1.926 171.779 -163.410 -ALA 26 3.801 118.753 29.297 0.756 152.059 -67.654 -LYS 27 3.784 127.998 -134.181 3.054 133.324 -45.755 -ASN 28 3.804 116.230 -84.882 1.956 140.234 -157.929 -THR 29 3.768 94.651 20.664 1.463 164.422 -61.195 -THR 30 3.788 113.855 152.239 1.442 147.785 -102.327 -ILE 31 3.799 116.600 -123.999 1.932 166.513 80.412 -PRO 32 2.980 145.771 -96.357 1.395 144.347 -101.895 -THR 33 3.804 90.258 58.984 1.458 142.473 -72.626 -LYS 34 3.814 136.826 149.508 3.237 158.671 -37.884 -HIS 35 3.812 124.431 -162.645 2.751 154.805 -178.096 -SER 36 3.803 132.097 169.410 1.253 156.005 -126.337 -GLN 37 3.801 140.800 -172.937 2.779 156.850 -50.530 -VAL 38 3.806 133.321 179.297 1.464 169.788 -45.152 -PHE 39 3.797 119.881 -123.174 2.937 148.223 -151.994 -SER 40 3.793 132.915 177.122 1.270 147.792 -46.605 -THR 41 3.790 143.636 -152.950 1.439 149.674 -103.100 -ALA 42 3.800 122.778 -70.913 0.765 131.466 -79.446 -GLU 43 3.829 94.790 -149.676 0.770 157.207 -80.440 -ASP 44 3.822 137.530 46.173 1.998 164.455 -147.746 -ASN 45 3.799 113.763 -98.584 2.007 143.090 -73.792 -GLN 46 3.831 90.725 8.870 2.825 155.964 -38.381 -SER 47 3.803 107.434 170.028 1.266 118.713 -79.163 -ALA 48 3.800 99.927 -166.126 0.771 149.139 -86.887 -VAL 49 3.800 142.925 20.547 1.482 146.474 -101.824 -SER 50 3.799 125.785 -147.856 1.259 160.320 -139.229 -ILE 51 3.809 116.298 -135.654 1.673 170.431 168.832 -HIS 52 3.788 108.874 -152.738 2.750 150.021 -3.256 -VAL 53 3.813 108.471 -172.977 1.459 170.726 -58.232 -LEU 54 3.800 115.219 -146.278 2.176 163.094 -153.332 -GLN 55 3.808 137.475 -169.635 2.815 152.552 -41.543 -GLY 56 3.803 119.122 -164.119 0.000 180.000 180.000 -GLU 57 3.810 148.658 68.347 2.139 148.580 -175.667 -ARG 58 3.808 100.201 -100.486 3.030 160.426 77.878 -LYS 59 3.811 123.955 111.448 2.347 133.477 -161.107 -ARG 60 3.791 92.409 -141.120 3.626 178.514 -45.766 -ALA 61 3.804 109.139 75.778 0.764 126.256 -74.260 -ALA 62 3.822 89.836 -145.134 0.766 132.619 -79.758 -ASP 63 3.819 91.504 60.224 1.978 139.971 -139.400 -ASN 64 3.787 91.373 58.634 1.979 162.368 -157.463 -LYS 65 3.770 132.159 80.491 2.697 137.901 12.370 -SER 66 3.781 111.442 -90.289 1.254 149.636 -37.128 -LEU 67 3.788 110.985 -136.797 2.093 147.025 -128.302 -GLY 68 3.800 93.813 -176.671 0.000 180.000 180.000 -GLN 69 3.808 141.976 -77.675 2.842 137.010 -79.530 -PHE 70 3.784 142.951 -122.561 2.988 100.672 -85.427 -ASN 71 3.805 137.637 175.720 1.983 160.579 -149.139 -LEU 72 3.781 133.166 -119.287 2.074 153.369 -20.645 -ASP 73 3.832 109.675 -153.816 2.023 117.705 -72.275 -GLY 74 3.805 135.997 176.317 0.000 180.000 180.000 -ILE 75 3.798 94.543 72.016 1.916 167.670 -109.399 -ASN 76 3.824 106.052 159.243 1.976 164.760 -162.056 -PRO 77 3.836 121.491 -125.899 1.411 121.566 -136.218 -ALA 78 3.796 111.195 -76.201 0.764 142.544 -89.854 -PRO 79 3.779 141.063 141.846 1.398 125.474 -134.064 -ARG 80 3.805 113.463 -82.743 3.705 119.273 -55.912 -GLY 81 3.803 112.725 -85.742 0.000 180.000 180.000 -MET 82 3.784 95.098 24.955 2.094 161.628 -132.598 -PRO 83 3.821 103.395 92.790 1.397 129.625 -137.667 -GLN 84 3.821 115.934 88.374 2.753 156.633 -147.211 -ILE 85 3.786 112.023 -137.895 1.646 165.989 -175.607 -GLU 86 3.775 108.456 178.442 2.762 153.075 -38.769 -VAL 87 3.794 111.839 -155.520 1.452 169.256 -72.412 -THR 88 3.801 117.649 -164.040 1.457 169.343 -69.420 -PHE 89 3.819 127.833 -169.465 3.008 158.753 153.425 -ASP 90 3.813 111.319 -161.804 1.981 152.001 -21.351 -ILE 91 3.814 122.127 -179.977 1.923 169.179 -126.313 -ASP 92 3.800 113.898 -172.658 1.984 117.387 -83.198 -ALA 93 3.822 132.778 -156.167 0.760 128.239 -77.049 -ASP 94 3.817 90.389 -88.041 1.976 139.645 -130.163 -GLY 95 3.805 89.139 57.212 0.000 180.000 180.000 -ILE 96 3.822 94.591 -112.803 1.904 165.173 -104.374 -LEU 97 3.834 114.254 145.912 2.133 152.702 -13.611 -HIS 98 3.810 116.154 -139.595 2.723 145.161 -176.221 -VAL 99 3.833 113.844 -167.746 1.471 170.385 -48.900 -SER 100 3.808 119.224 -170.684 1.272 138.007 -80.005 -ALA 101 3.818 135.585 -179.956 0.762 154.604 -91.538 -LYS 102 3.787 119.817 -161.501 3.057 166.630 -40.552 -ASP 103 3.796 129.593 -174.529 1.990 148.894 -26.662 -LYS 104 3.795 104.818 -141.447 3.193 150.057 -117.572 -ASN 105 3.832 93.697 -155.842 2.003 124.634 -29.504 -SER 106 3.801 97.149 52.903 1.260 114.072 -83.503 -GLY 107 3.772 99.179 22.308 0.000 180.000 180.000 -LYS 108 3.804 90.429 -132.794 3.192 170.949 -114.494 -GLU 109 3.823 116.081 147.985 2.800 150.403 -44.764 -GLN 110 3.794 137.529 -171.740 2.183 156.230 99.788 -LYS 111 3.786 126.602 -169.277 3.023 161.761 -87.129 -ILE 112 3.784 142.452 -165.477 1.920 154.054 -47.876 -THR 113 3.782 123.848 -163.305 1.435 173.925 -81.646 -ILE 114 3.803 120.882 -153.360 1.897 166.755 -151.159 -LYS 115 3.826 121.502 -162.003 2.934 147.617 -94.385 -ALA 116 3.821 117.148 -124.831 0.758 131.780 -80.316 -SER 117 3.802 90.751 -115.569 1.266 116.654 -85.408 -SER 118 3.806 93.028 58.228 1.261 156.249 -106.071 -GLY 119 3.776 123.439 96.919 0.000 180.000 180.000 -LEU 120 3.793 126.507 44.015 2.115 171.281 -167.050 -ASN 121 3.806 125.039 -17.008 2.004 117.308 -81.155 -GLU 122 3.824 125.506 -126.036 0.756 130.075 -74.743 -ASP 123 3.807 97.791 -85.432 1.976 141.161 -111.375 -GLU 124 3.814 92.267 42.351 2.774 131.605 -103.565 -ILE 125 3.805 88.111 52.978 1.921 136.764 -85.355 -GLN 126 3.801 88.665 55.049 0.757 128.322 -76.000 -LYS 127 3.806 90.930 47.497 3.030 129.837 -30.176 -MET 128 3.838 90.548 49.631 2.189 154.336 -25.714 -VAL 129 3.790 92.665 53.183 1.461 142.738 -72.464 -ARG 130 3.822 89.030 46.373 3.820 122.087 -96.311 -ASP 131 3.810 94.575 51.048 1.975 143.807 -116.424 -ALA 132 3.801 93.447 43.938 0.762 127.471 -73.559 -GLU 133 3.805 88.806 56.647 0.755 128.481 -76.852 -ALA 134 3.784 92.057 42.693 0.761 126.849 -75.756 -ASN 135 3.822 89.587 52.935 1.975 138.635 -151.238 -ALA 136 3.797 100.815 38.004 0.757 131.091 -74.313 -GLU 137 3.812 92.499 121.417 0.766 128.629 -73.259 -ALA 138 3.807 96.554 43.752 0.763 126.496 -75.381 -ASP 139 3.806 87.783 50.230 1.972 148.760 -119.612 -ARG 140 3.796 91.494 50.559 3.870 149.459 -47.648 -LYS 141 3.808 88.949 51.940 2.780 156.871 -130.851 -PHE 142 3.817 90.416 48.837 2.977 131.483 -16.521 -GLU 143 3.802 91.147 49.084 0.762 129.825 -73.041 -GLU 144 3.803 93.893 51.751 2.829 119.574 -72.324 -LEU 145 3.824 90.420 45.282 2.095 141.985 -37.946 -VAL 146 3.810 90.579 56.224 1.462 144.808 -77.012 -GLN 147 3.823 90.246 44.656 2.480 151.065 -29.606 -THR 148 3.809 88.098 54.487 1.456 139.371 -72.764 -ARG 149 3.807 94.622 43.856 0.759 128.145 -74.870 -ASN 150 3.805 92.046 48.515 2.002 143.426 -124.427 -GLN 151 3.831 92.076 47.794 2.817 135.291 -100.566 -GLY 152 3.802 89.389 50.319 0.000 180.000 180.000 -ASP 153 3.817 90.979 48.557 1.985 134.290 -31.449 -HIS 154 3.812 90.152 53.074 2.703 127.487 -22.628 -LEU 155 3.797 89.849 48.536 2.107 151.130 -67.385 -LEU 156 3.782 91.948 48.937 2.103 135.300 -39.634 -HIS 157 3.825 93.595 46.133 2.747 142.858 -25.947 -SER 158 3.820 94.692 43.158 1.262 138.686 -91.597 -THR 159 3.783 95.802 45.357 1.461 143.946 -74.888 -ARG 160 3.821 91.265 51.678 4.083 143.386 -110.473 -LYS 161 3.822 90.837 52.193 0.764 125.635 -71.759 -GLN 162 3.782 90.836 48.255 2.777 134.345 -109.439 -VAL 163 3.828 93.320 49.604 1.466 139.839 -69.340 -GLU 164 3.801 90.306 55.531 0.764 122.939 -71.453 -GLU 165 3.794 92.518 45.207 0.760 132.924 -79.101 -ALA 166 3.802 89.870 50.150 0.761 130.795 -75.007 -GLY 167 3.798 95.561 49.604 0.000 180.000 180.000 -ASP 168 3.812 111.104 158.019 1.976 139.384 -126.386 -LYS 169 3.790 90.059 1.071 3.216 139.411 -102.499 -LEU 170 3.796 86.914 78.134 2.100 157.843 2.941 -PRO 171 3.856 113.484 80.989 1.401 127.012 -140.453 -ALA 172 3.821 115.966 -123.821 0.757 129.803 -73.813 -ASP 173 3.833 95.509 -119.181 1.997 133.671 -110.414 -ASP 174 3.807 89.480 53.085 1.969 139.031 -115.885 -LYS 175 3.794 95.951 46.283 2.968 141.575 -34.495 -THR 176 3.794 90.718 50.265 1.447 142.001 -72.333 -ALA 177 3.802 93.432 52.956 0.760 124.542 -72.910 -ILE 178 3.798 92.458 42.113 1.916 138.307 -83.232 -GLU 179 3.783 95.303 50.118 2.770 149.333 -111.161 -SER 180 3.793 93.925 47.479 1.268 134.736 -93.471 -ALA 181 3.809 88.196 51.365 0.755 129.750 -78.686 -LEU 182 3.802 90.238 48.748 2.114 145.859 -106.913 -THR 183 3.791 91.988 52.870 1.442 141.241 -68.960 -ALA 184 3.805 89.936 47.894 0.762 126.730 -74.242 -LEU 185 3.811 90.561 48.127 2.080 142.843 -38.781 -GLU 186 3.799 92.928 50.172 2.744 146.356 -54.989 -THR 187 3.805 89.892 52.311 1.452 140.203 -71.288 -ALA 188 3.803 91.000 49.989 0.759 126.556 -74.384 -LEU 189 3.804 91.938 50.782 2.101 145.973 -115.710 -LYS 190 3.826 87.672 60.407 2.977 143.058 -124.709 -GLY 191 3.808 91.003 62.727 0.000 180.000 180.000 -GLU 192 3.810 137.667 61.919 2.259 144.910 -169.502 -ASP 193 3.801 99.306 -120.261 1.988 154.984 -2.796 -LYS 194 3.811 108.124 114.317 3.162 134.200 -42.661 -ALA 195 3.783 94.507 -171.705 0.764 129.094 -74.323 -ALA 196 3.804 90.146 52.104 0.761 129.518 -75.134 -ILE 197 3.822 91.902 51.416 1.929 135.871 -84.174 -GLU 198 3.801 90.242 47.607 2.804 135.587 -98.522 -ALA 199 3.819 89.738 48.228 0.757 126.974 -73.552 -LYS 200 3.779 92.036 56.106 2.555 138.690 -164.731 -MET 201 3.814 92.854 44.761 2.525 139.841 -89.359 -GLN 202 3.804 86.971 51.998 2.770 136.598 -52.839 -GLU 203 3.810 93.068 50.817 2.779 133.395 -47.738 -LEU 204 3.807 88.950 49.459 2.088 146.049 -44.145 -ALA 205 3.818 90.099 50.222 0.766 131.454 -76.275 -GLN 206 3.807 89.605 50.477 2.800 138.285 -108.190 -VAL 207 3.810 96.491 52.163 1.452 131.179 -99.656 -SER 208 3.832 101.620 34.537 1.282 143.635 -121.055 -GLN 209 3.831 98.740 70.541 2.800 146.292 -63.020 -LYS 210 3.814 95.192 110.680 2.590 151.502 8.740 -LEU 211 3.820 91.807 44.557 2.026 141.113 -37.360 -MET 212 3.799 90.344 50.640 1.943 147.665 -154.591 -GLU 213 3.814 90.445 51.230 2.639 115.521 -43.325 -ILE 214 3.810 91.258 51.770 1.899 136.411 -83.275 -ALA 215 3.813 95.482 42.242 0.760 127.743 -75.533 -GLN 216 3.804 89.576 48.196 2.380 147.752 19.775 -D 217 5.724 108.872 -164.593 0.000 180.000 180.000 -ASN 218 16.379 153.925 0.000 2.010 91.772 -168.323 -ARG 219 3.841 137.249 32.484 3.520 144.620 87.375 -LEU 220 3.842 122.729 -54.436 2.064 161.053 -160.164 -LEU 221 3.824 133.015 -144.769 2.123 166.937 -153.618 -LEU 222 3.809 129.406 -151.085 2.094 160.774 -111.286 -THR 223 3.829 127.031 -135.203 1.486 147.459 -97.144 -GLY 224 3.920 114.807 -120.050 0.000 180.000 180.000 - Potential energy and its components - -Virtual-chain energies: - -EVDW= 2.199487E+04 WEIGHT= 1.352790D+00 (SC-SC) -EVDW2= 7.829844E+02 WEIGHT= 1.593040D+00 (SC-p) -EES= -1.339956E+03 WEIGHT= 1.095840D+00 (p-p) -EVDWPP= -5.437736E+02 WEIGHT= 1.137100D-01 (p-p VDW) -ESTR= 1.239922E+04 WEIGHT= 1.000000D+00 (stretching) -EBE= -3.433539E+02 WEIGHT= 1.138730D+00 (bending) -ESC= 2.758162E+02 WEIGHT= 1.625800D-01 (SC local) -ETORS= 2.341222E+02 WEIGHT= 3.042368D+00 (torsional) -ETORSD= 1.149800E+01 WEIGHT= 1.889640D+00 (double torsional) -EHBP= 0.000000E+00 WEIGHT= 1.000000D+00 (SS bridges & dist. cnstr.) -ECORR4= -1.023075E+03 WEIGHT= 4.621459D-01 (multi-body) -ECORR5= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) -ECORR6= 0.000000E+00 WEIGHT= 0.000000D+00 (multi-body) -EELLO= -1.778137E+02 WEIGHT= 1.929232D-01 (electrostatic-local) -ETURN3= 2.530101E+02 WEIGHT= 2.029833D+00 (turns, 3rd order) -ETURN4= 3.390650E+00 WEIGHT= 7.136877D-01 (turns, 4th order) -ETURN6= 0.000000E+00 WEIGHT= 0.000000D+00 (turns, 6th order) -ESCCOR= 0.000000E+00 WEIGHT= 0.000000D+00 (backbone-rotamer corr) -EDIHC= 0.000000E+00 (dihedral angle constraints) -ESS= 0.000000E+00 (disulfide-bridge intrinsic energy) -UCONST= 0.000000E+00 (Constraint energy) -ETOT= 4.226752E+04 (total) - roznica -7.229772336359019E-013 1 - -Initial: - Kinetic energy 6.16299E+01 - Potential energy 4.22675E+04 - Total energy 4.23292E+04 - - Maximum acceleration 5.15834E+03 - - roznica 5.505313535048018E-005 1 - roznica 3.162315116806980E-004 1 - roznica 8.105862517950868E-004 1 - roznica 1.541598566079383E-003 1 - roznica 2.509125847318661E-003 1 - roznica 3.706946126981414E-003 1 - roznica 5.119062098497551E-003 1 - roznica 6.733379010721130E-003 1 - roznica 8.575799327352307E-003 1 - roznica 1.069197946705014E-002 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ALA 26 - 14 LEU 10 LYS 27 - 15 LEU 10 GLN 55 - 16 LEU 10 GLY 56 - 17 SER 11 THR 23 - 18 SER 11 LEU 24 - 19 SER 11 ILE 25 - 20 SER 11 ALA 26 - 21 SER 11 LEU 54 - 22 SER 11 GLN 55 - 23 LEU 12 THR 22 - 24 LEU 12 THR 23 - 25 LEU 12 LEU 24 - 26 LEU 12 VAL 53 - 27 LEU 12 LEU 54 - 28 GLY 13 MET 21 - 29 GLY 13 THR 22 - 30 GLY 13 THR 23 - 31 GLY 13 HIS 52 - 32 GLY 13 VAL 53 - 33 GLY 13 LEU 54 - 34 ILE 14 VAL 20 - 35 ILE 14 MET 21 - 36 ILE 14 ILE 51 - 37 ILE 14 HIS 52 - 38 ILE 14 VAL 53 - 39 GLU 15 MET 17 - 40 GLU 15 GLY 19 - 41 GLU 15 VAL 20 - 42 GLU 15 MET 21 - 43 THR 16 GLY 18 - 44 THR 16 GLY 19 - 45 THR 16 ARG 219 - 46 THR 16 LEU 220 - 47 THR 16 LEU 221 - 48 MET 17 GLY 19 - 49 GLY 18 VAL 20 - 50 GLY 19 LYS 59 - 51 GLY 19 ARG 60 - 52 GLY 19 ALA 61 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 THR 33 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 PRO 32 ASP 92 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 ILE 85 - 74 GLN 37 GLU 86 - 75 VAL 38 GLN 84 - 76 VAL 38 ILE 85 - 77 VAL 38 GLU 86 - 78 PHE 39 PRO 83 - 79 PHE 39 GLN 84 - 80 PHE 39 ILE 85 - 81 PHE 39 ASN 218 - 82 PHE 39 ARG 219 - 83 PHE 39 LEU 220 - 84 SER 40 ARG 80 - 85 SER 40 GLY 81 - 86 SER 40 MET 82 - 87 SER 40 PRO 83 - 88 SER 40 ARG 219 - 89 SER 40 LEU 220 - 90 THR 41 GLU 43 - 91 THR 41 ARG 80 - 92 THR 41 LEU 220 - 93 THR 41 LEU 221 - 94 ALA 42 ARG 80 - 95 GLU 43 ASN 45 - 96 GLU 43 PRO 79 - 97 GLU 43 ARG 80 - 98 ASP 44 GLN 46 - 99 ASP 44 PRO 77 -100 ASP 44 ALA 78 -101 ASP 44 PRO 79 -102 ASN 45 SER 47 -103 ASN 45 PRO 77 -104 GLN 46 ALA 48 -105 GLN 46 ILE 75 -106 SER 47 LEU 72 -107 SER 47 ASP 73 -108 SER 47 GLY 74 -109 ALA 48 ASN 71 -110 ALA 48 LEU 72 -111 ALA 48 LEU 222 -112 VAL 49 PHE 70 -113 VAL 49 ASN 71 -114 VAL 49 LEU 221 -115 VAL 49 LEU 222 -116 VAL 49 THR 223 -117 SER 50 GLN 69 -118 SER 50 PHE 70 -119 SER 50 ASN 71 -120 ILE 51 GLY 68 -121 ILE 51 GLN 69 -122 HIS 52 LEU 67 -123 HIS 52 GLY 68 -124 VAL 53 LYS 65 -125 VAL 53 SER 66 -126 VAL 53 LEU 67 -127 LEU 54 ASN 64 -128 LEU 54 LYS 65 -129 LEU 54 SER 66 -130 GLN 55 ASN 64 -131 GLY 56 ARG 58 -132 GLU 57 LYS 59 -133 ARG 58 ARG 60 -134 LYS 59 ALA 61 -135 ARG 60 ALA 62 -136 ARG 60 ASP 63 -137 ALA 61 ASP 63 -138 ALA 62 ASN 64 -139 LYS 65 LEU 67 -140 SER 66 GLY 68 -141 LEU 72 GLY 74 -142 ASP 73 ILE 75 -143 ILE 75 PRO 77 -144 ALA 78 ARG 80 -145 PRO 79 GLY 81 -146 ARG 80 MET 82 -147 GLY 81 PRO 83 -148 GLN 84 GLU 86 -149 GLN 84 LYS 102 -150 GLN 84 ASP 103 -151 ILE 85 ALA 101 -152 ILE 85 LYS 102 -153 GLU 86 SER 100 -154 GLU 86 ALA 101 -155 VAL 87 VAL 99 -156 VAL 87 SER 100 -157 THR 88 HIS 98 -158 THR 88 VAL 99 -159 PHE 89 LEU 97 -160 PHE 89 HIS 98 -161 ASP 90 ILE 96 -162 ASP 90 LEU 97 -163 ILE 91 ALA 93 -164 ILE 91 ASP 94 -165 ILE 91 GLY 95 -166 ILE 91 ILE 96 -167 ILE 91 LEU 97 -168 ASP 92 ASP 94 -169 ASP 92 GLY 95 -170 ALA 93 GLY 95 -171 ASP 94 ILE 96 -172 GLY 95 LYS 115 -173 ILE 96 THR 113 -174 ILE 96 ILE 114 -175 ILE 96 LYS 115 -176 LEU 97 ILE 112 -177 LEU 97 THR 113 -178 HIS 98 LYS 111 -179 HIS 98 ILE 112 -180 HIS 98 THR 113 -181 VAL 99 GLN 110 -182 VAL 99 LYS 111 -183 SER 100 GLU 109 -184 SER 100 GLN 110 -185 ALA 101 LYS 108 -186 ALA 101 GLU 109 -187 LYS 102 LYS 104 -188 LYS 102 SER 106 -189 LYS 102 GLY 107 -190 LYS 102 LYS 108 -191 ASP 103 ASN 105 -192 ASP 103 SER 106 -193 ASP 103 GLY 107 -194 LYS 104 SER 106 -195 ASN 105 GLY 107 -196 SER 106 LYS 108 -197 ILE 114 ALA 116 -198 ILE 114 SER 117 -199 LYS 115 SER 117 -200 ALA 116 SER 118 -201 LEU 120 GLU 122 -202 LEU 120 ASP 123 -203 LEU 120 GLU 124 -204 ASN 121 ASP 123 -205 ASN 121 GLU 124 -206 GLU 122 GLU 124 -207 GLU 122 ILE 125 -208 ASP 123 ILE 125 -209 ASP 123 GLN 126 -210 ASP 123 LYS 127 -211 GLU 124 GLN 126 -212 GLU 124 LYS 127 -213 ILE 125 LYS 127 -214 ILE 125 MET 128 -215 GLN 126 MET 128 -216 GLN 126 VAL 129 -217 LYS 127 VAL 129 -218 LYS 127 ARG 130 -219 MET 128 ARG 130 -220 MET 128 ASP 131 -221 VAL 129 ASP 131 -222 VAL 129 ALA 132 -223 ARG 130 ALA 132 -224 ARG 130 GLU 133 -225 ARG 130 ALA 134 -226 ASP 131 GLU 133 -227 ASP 131 ALA 134 -228 ASP 131 ASN 135 -229 ALA 132 ALA 134 -230 ALA 132 ASN 135 -231 GLU 133 ASN 135 -232 ALA 134 ALA 136 -233 ASN 135 GLU 137 -234 ASN 135 ALA 138 -235 ALA 136 ALA 138 -236 ALA 136 ASP 139 -237 GLU 137 ASP 139 -238 GLU 137 ARG 140 -239 ALA 138 ARG 140 -240 ALA 138 LYS 141 -241 ASP 139 LYS 141 -242 ASP 139 PHE 142 -243 ARG 140 PHE 142 -244 ARG 140 GLU 143 -245 LYS 141 GLU 143 -246 LYS 141 GLU 144 -247 PHE 142 GLU 144 -248 PHE 142 LEU 145 -249 GLU 143 LEU 145 -250 GLU 143 VAL 146 -251 GLU 144 VAL 146 -252 GLU 144 GLN 147 -253 LEU 145 GLN 147 -254 LEU 145 THR 148 -255 LEU 145 ARG 149 -256 VAL 146 THR 148 -257 VAL 146 ARG 149 -258 VAL 146 ASN 150 -259 GLN 147 ARG 149 -260 GLN 147 ASN 150 -261 THR 148 ASN 150 -262 THR 148 GLN 151 -263 ARG 149 GLN 151 -264 ARG 149 GLY 152 -265 ASN 150 GLY 152 -266 ASN 150 ASP 153 -267 GLN 151 ASP 153 -268 GLN 151 HIS 154 -269 GLY 152 HIS 154 -270 GLY 152 LEU 155 -271 GLY 152 LEU 156 -272 ASP 153 LEU 155 -273 ASP 153 LEU 156 -274 ASP 153 HIS 157 -275 HIS 154 LEU 156 -276 HIS 154 HIS 157 -277 HIS 154 SER 158 -278 LEU 155 HIS 157 -279 LEU 155 SER 158 -280 LEU 155 THR 159 -281 LEU 156 SER 158 -282 LEU 156 THR 159 -283 HIS 157 THR 159 -284 HIS 157 ARG 160 -285 SER 158 ARG 160 -286 SER 158 LYS 161 -287 THR 159 LYS 161 -288 THR 159 GLN 162 -289 ARG 160 GLN 162 -290 ARG 160 VAL 163 -291 LYS 161 VAL 163 -292 LYS 161 GLU 164 -293 GLN 162 GLU 164 -294 GLN 162 GLU 165 -295 VAL 163 GLU 165 -296 VAL 163 ALA 166 -297 GLU 164 ALA 166 -298 GLU 165 GLY 167 -299 ALA 166 ASP 168 -300 ALA 166 LYS 169 -301 GLY 167 LYS 169 -302 ASP 168 LEU 170 -303 LEU 170 ALA 172 -304 LEU 170 ASP 174 -305 PRO 171 ASP 173 -306 PRO 171 ASP 174 -307 ALA 172 ASP 174 -308 ALA 172 LYS 175 -309 ASP 173 LYS 175 -310 ASP 173 THR 176 -311 ASP 174 THR 176 -312 ASP 174 ALA 177 -313 ASP 174 ILE 178 -314 LYS 175 ALA 177 -315 LYS 175 ILE 178 -316 THR 176 ILE 178 -317 THR 176 GLU 179 -318 ALA 177 GLU 179 -319 ALA 177 SER 180 -320 ILE 178 SER 180 -321 ILE 178 ALA 181 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 SER 180 ALA 184 -327 ALA 181 THR 183 -328 ALA 181 ALA 184 -329 ALA 181 LEU 185 -330 LEU 182 ALA 184 -331 LEU 182 LEU 185 -332 THR 183 LEU 185 -333 THR 183 GLU 186 -334 ALA 184 GLU 186 -335 ALA 184 THR 187 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 196 GLU 198 -354 ALA 196 ALA 199 -355 ILE 197 ALA 199 -356 ILE 197 LYS 200 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 LYS 200 LEU 204 -364 MET 201 GLU 203 -365 MET 201 LEU 204 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLU 203 ALA 205 -369 GLU 203 GLN 206 -370 LEU 204 GLN 206 -371 LEU 204 VAL 207 -372 ALA 205 VAL 207 -373 ALA 205 SER 208 -374 GLN 206 SER 208 -375 VAL 207 GLN 209 -376 SER 208 LYS 210 -377 SER 208 LEU 211 -378 GLN 209 LEU 211 -379 GLN 209 MET 212 -380 LYS 210 MET 212 -381 LYS 210 GLU 213 -382 LEU 211 GLU 213 -383 LEU 211 ILE 214 -384 LEU 211 ALA 215 -385 MET 212 ILE 214 -386 MET 212 ALA 215 -387 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -GLN 84 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -LYS102 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -206.239435580453 - VDW energy between peptide-group centers: -423.667763879641 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.49868 - 2 VAL 7 ASN 28 -0.62477 - 3 VAL 7 THR 29 -0.57198 - 4 THR 8 LYS 27 -0.38224 - 5 PRO 9 LYS 27 -0.43899 - 6 LEU 10 ALA 26 -0.43872 - 7 LEU 10 GLN 55 -0.39054 - 8 LEU 10 GLY 56 -0.30934 - 9 SER 11 ILE 25 -0.54016 - 10 SER 11 GLN 55 -0.57517 - 11 LEU 12 THR 23 -0.71673 - 12 LEU 12 LEU 24 -0.54795 - 13 LEU 12 LEU 54 -0.45657 - 14 GLY 13 THR 22 -0.50830 - 15 GLY 13 VAL 53 -0.67778 - 16 ILE 14 MET 21 -0.48648 - 17 ILE 14 HIS 52 -0.41809 - 18 GLU 15 VAL 20 -0.40834 - 19 THR 16 GLY 18 -0.50920 - 20 THR 16 LEU 220 -0.46060 - 21 GLY 19 ARG 60 -0.51570 - 22 VAL 20 LYS 59 -0.53629 - 23 VAL 20 ARG 60 -0.96978 - 24 PRO 32 ILE 91 -0.44777 - 25 THR 33 ASP 90 -0.56815 - 26 LYS 34 PHE 89 -0.51120 - 27 HIS 35 THR 88 -0.54245 - 28 SER 36 VAL 87 -0.53060 - 29 GLN 37 GLU 86 -0.64429 - 30 VAL 38 GLN 84 -0.46462 - 31 VAL 38 ILE 85 -0.92116 - 32 PHE 39 GLN 84 -0.66034 - 33 PHE 39 ARG 219 -0.50426 - 34 SER 40 LEU 220 -0.56153 - 35 THR 41 ARG 80 -0.36993 - 36 THR 41 LEU 220 -0.67992 - 37 GLU 43 ASN 45 -0.63874 - 38 GLU 43 PRO 79 -0.35387 - 39 ASP 44 ALA 78 -0.42950 - 40 SER 47 ASP 73 -0.46781 - 41 SER 47 GLY 74 -0.32110 - 42 ALA 48 LEU 72 -0.62784 - 43 VAL 49 ASN 71 -0.53610 - 44 VAL 49 LEU 222 -0.38845 - 45 SER 50 PHE 70 -0.47779 - 46 ILE 51 GLN 69 -0.43185 - 47 HIS 52 GLY 68 -0.51704 - 48 VAL 53 SER 66 -0.49594 - 49 LEU 54 ASN 64 -0.34313 - 50 LEU 54 LYS 65 -0.56285 - 51 GLN 55 ASN 64 -0.49779 - 52 ARG 60 ALA 62 -0.87676 - 53 ALA 61 ASP 63 -0.85491 - 54 PRO 79 GLY 81 -0.52396 - 55 ILE 85 ALA 101 -0.32568 - 56 ILE 85 LYS 102 -0.34757 - 57 GLU 86 ALA 101 -0.47865 - 58 VAL 87 SER 100 -0.46159 - 59 THR 88 VAL 99 -0.44524 - 60 PHE 89 HIS 98 -0.53768 - 61 ASP 90 LEU 97 -0.66194 - 62 ILE 91 GLY 95 -0.42512 - 63 ILE 91 ILE 96 -0.39805 - 64 ASP 92 ASP 94 -1.01167 - 65 ILE 96 ILE 114 -0.41807 - 66 LEU 97 THR 113 -0.52719 - 67 HIS 98 ILE 112 -0.47492 - 68 VAL 99 LYS 111 -0.51327 - 69 SER 100 GLN 110 -0.47665 - 70 ALA 101 GLU 109 -0.45012 - 71 LYS 102 GLY 107 -0.34532 - 72 LYS 102 LYS 108 -0.50652 - 73 ASP 103 ASN 105 -0.67731 - 74 ASP 103 SER 106 -0.45216 - 75 LYS 104 SER 106 -0.89542 - 76 LYS 115 SER 117 -0.84398 - 77 LEU 120 GLU 124 -0.31787 - 78 ASN 121 ASP 123 -0.91355 - 79 ASN 121 GLU 124 -0.44334 - 80 GLU 122 GLU 124 -1.09921 - 81 GLU 122 ILE 125 -0.40201 - 82 ASP 123 ILE 125 -1.17092 - 83 ASP 123 GLN 126 -0.49925 - 84 GLU 124 GLN 126 -1.28817 - 85 GLU 124 LYS 127 -0.56818 - 86 ILE 125 LYS 127 -1.22967 - 87 ILE 125 MET 128 -0.40861 - 88 GLN 126 MET 128 -0.93466 - 89 GLN 126 VAL 129 -0.44837 - 90 LYS 127 VAL 129 -1.30770 - 91 LYS 127 ARG 130 -0.48471 - 92 MET 128 ARG 130 -0.90359 - 93 MET 128 ASP 131 -0.39358 - 94 VAL 129 ASP 131 -0.95163 - 95 VAL 129 ALA 132 -0.35000 - 96 ARG 130 ALA 132 -0.88571 - 97 ARG 130 GLU 133 -0.46670 - 98 ASP 131 GLU 133 -1.35747 - 99 ASP 131 ALA 134 -0.55509 -100 ALA 132 ALA 134 -1.07290 -101 ALA 132 ASN 135 -0.51109 -102 GLU 133 ASN 135 -0.93772 -103 ASN 135 GLU 137 -0.90821 -104 ASN 135 ALA 138 -0.41020 -105 ALA 136 ALA 138 -0.97596 -106 ALA 136 ASP 139 -0.46912 -107 GLU 137 ASP 139 -1.25107 -108 GLU 137 ARG 140 -0.47970 -109 ALA 138 ARG 140 -1.11413 -110 ALA 138 LYS 141 -0.50476 -111 ASP 139 LYS 141 -1.24592 -112 ASP 139 PHE 142 -0.50972 -113 ARG 140 PHE 142 -1.05179 -114 ARG 140 GLU 143 -0.39952 -115 LYS 141 GLU 143 -0.93517 -116 LYS 141 GLU 144 -0.42379 -117 PHE 142 GLU 144 -1.08492 -118 PHE 142 LEU 145 -0.41527 -119 GLU 143 LEU 145 -0.99409 -120 GLU 143 VAL 146 -0.46222 -121 GLU 144 VAL 146 -1.25755 -122 GLU 144 GLN 147 -0.51919 -123 LEU 145 GLN 147 -1.11885 -124 LEU 145 THR 148 -0.49782 -125 VAL 146 THR 148 -1.13879 -126 VAL 146 ARG 149 -0.47952 -127 GLN 147 ARG 149 -0.91351 -128 GLN 147 ASN 150 -0.42912 -129 THR 148 ASN 150 -1.05974 -130 THR 148 GLN 151 -0.46596 -131 ARG 149 GLN 151 -1.10278 -132 ARG 149 GLY 152 -0.51476 -133 ASN 150 GLY 152 -1.18738 -134 ASN 150 ASP 153 -0.44189 -135 GLN 151 ASP 153 -1.01336 -136 GLN 151 HIS 154 -0.44929 -137 GLY 152 HIS 154 -1.19814 -138 GLY 152 LEU 155 -0.53569 -139 ASP 153 LEU 155 -1.13220 -140 ASP 153 LEU 156 -0.50015 -141 HIS 154 LEU 156 -1.02642 -142 HIS 154 HIS 157 -0.49004 -143 LEU 155 HIS 157 -0.90730 -144 LEU 155 SER 158 -0.42553 -145 LEU 156 SER 158 -0.82062 -146 LEU 156 THR 159 -0.34133 -147 HIS 157 THR 159 -0.87765 -148 HIS 157 ARG 160 -0.33144 -149 SER 158 ARG 160 -0.97615 -150 SER 158 LYS 161 -0.43234 -151 THR 159 LYS 161 -1.11412 -152 THR 159 GLN 162 -0.45873 -153 ARG 160 GLN 162 -1.03033 -154 ARG 160 VAL 163 -0.32878 -155 LYS 161 VAL 163 -0.87961 -156 LYS 161 GLU 164 -0.40323 -157 GLN 162 GLU 164 -1.14943 -158 GLN 162 GLU 165 -0.50777 -159 VAL 163 GLU 165 -1.08877 -160 VAL 163 ALA 166 -0.42913 -161 GLU 164 ALA 166 -0.98996 -162 ALA 166 ASP 168 -0.76497 -163 ALA 166 LYS 169 -0.36343 -164 GLY 167 LYS 169 -0.67654 -165 PRO 171 ASP 173 -0.86605 -166 PRO 171 ASP 174 -0.38993 -167 ALA 172 ASP 174 -1.00106 -168 ALA 172 LYS 175 -0.39202 -169 ASP 173 LYS 175 -0.87338 -170 ASP 173 THR 176 -0.33981 -171 ASP 174 THR 176 -0.93834 -172 ASP 174 ALA 177 -0.42526 -173 LYS 175 ALA 177 -1.02920 -174 LYS 175 ILE 178 -0.43675 -175 THR 176 ILE 178 -0.80814 -176 THR 176 GLU 179 -0.34212 -177 ALA 177 GLU 179 -0.89580 -178 ALA 177 SER 180 -0.39975 -179 ILE 178 SER 180 -1.09689 -180 ILE 178 ALA 181 -0.54115 -181 GLU 179 ALA 181 -1.28121 -182 GLU 179 LEU 182 -0.46411 -183 SER 180 LEU 182 -1.01802 -184 SER 180 THR 183 -0.43750 -185 ALA 181 THR 183 -1.14691 -186 ALA 181 ALA 184 -0.55479 -187 LEU 182 ALA 184 -1.20728 -188 LEU 182 LEU 185 -0.48075 -189 THR 183 LEU 185 -1.00138 -190 THR 183 GLU 186 -0.38057 -191 ALA 184 GLU 186 -1.00138 -192 ALA 184 THR 187 -0.42296 -193 LEU 185 THR 187 -1.13742 -194 LEU 185 ALA 188 -0.44014 -195 GLU 186 ALA 188 -1.01514 -196 GLU 186 LEU 189 -0.30712 -197 THR 187 LEU 189 -0.95466 -198 ALA 188 LYS 190 -0.90770 -199 ASP 193 ALA 195 -0.95249 -200 ASP 193 ALA 196 -0.37532 -201 LYS 194 ALA 196 -1.04531 -202 LYS 194 ILE 197 -0.45852 -203 ALA 195 ILE 197 -1.10782 -204 ALA 195 GLU 198 -0.55750 -205 ALA 196 GLU 198 -1.25123 -206 ALA 196 ALA 199 -0.39238 -207 ILE 197 ALA 199 -0.88390 -208 ILE 197 LYS 200 -0.38695 -209 GLU 198 LYS 200 -1.10397 -210 GLU 198 MET 201 -0.48148 -211 ALA 199 MET 201 -1.06514 -212 ALA 199 GLN 202 -0.48332 -213 LYS 200 GLN 202 -1.22072 -214 LYS 200 GLU 203 -0.49113 -215 MET 201 GLU 203 -1.08746 -216 MET 201 LEU 204 -0.50900 -217 GLN 202 LEU 204 -1.19811 -218 GLN 202 ALA 205 -0.50563 -219 GLU 203 ALA 205 -1.16626 -220 GLU 203 GLN 206 -0.38982 -221 LEU 204 GLN 206 -0.86397 -222 LEU 204 VAL 207 -0.37227 -223 ALA 205 VAL 207 -0.70308 -224 SER 208 LYS 210 -0.94927 -225 SER 208 LEU 211 -0.44568 -226 GLN 209 LEU 211 -1.01983 -227 GLN 209 MET 212 -0.42947 -228 LYS 210 MET 212 -1.13949 -229 LYS 210 GLU 213 -0.42585 -230 LEU 211 GLU 213 -1.05185 -231 LEU 211 ILE 214 -0.49588 -232 MET 212 ILE 214 -1.03553 -233 MET 212 ALA 215 -0.48312 -234 GLU 213 ALA 215 -0.96525 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.49868 - 2 VAL 7 ASN 28 -0.62477 - 3 PRO 9 LYS 27 -0.43899 - 4 LEU 10 ALA 26 -0.43872 - 5 LEU 10 GLY 56 -0.30934 - 6 SER 11 ILE 25 -0.54016 - 7 SER 11 GLN 55 -0.57517 - 8 LEU 12 THR 23 -0.71673 - 9 LEU 12 LEU 54 -0.45657 - 10 GLY 13 THR 22 -0.50830 - 11 GLY 13 VAL 53 -0.67778 - 12 ILE 14 MET 21 -0.48648 - 13 ILE 14 HIS 52 -0.41809 - 14 GLU 15 VAL 20 -0.40834 - 15 THR 16 GLY 18 -0.50920 - 16 THR 16 LEU 220 -0.46060 - 17 VAL 20 ARG 60 -0.96978 - 18 PRO 32 ILE 91 -0.44777 - 19 THR 33 ASP 90 -0.56815 - 20 LYS 34 PHE 89 -0.51120 - 21 HIS 35 THR 88 -0.54245 - 22 SER 36 VAL 87 -0.53060 - 23 GLN 37 GLU 86 -0.64429 - 24 VAL 38 ILE 85 -0.92116 - 25 PHE 39 GLN 84 -0.66034 - 26 PHE 39 ARG 219 -0.50426 - 27 THR 41 ARG 80 -0.36993 - 28 THR 41 LEU 220 -0.67992 - 29 GLU 43 ASN 45 -0.63874 - 30 GLU 43 PRO 79 -0.35387 - 31 ASP 44 ALA 78 -0.42950 - 32 SER 47 ASP 73 -0.46781 - 33 ALA 48 LEU 72 -0.62784 - 34 VAL 49 ASN 71 -0.53610 - 35 VAL 49 LEU 222 -0.38845 - 36 SER 50 PHE 70 -0.47779 - 37 ILE 51 GLN 69 -0.43185 - 38 HIS 52 GLY 68 -0.51704 - 39 VAL 53 SER 66 -0.49594 - 40 LEU 54 LYS 65 -0.56285 - 41 GLN 55 ASN 64 -0.49779 - 42 ARG 60 ALA 62 -0.87676 - 43 ALA 61 ASP 63 -0.85491 - 44 PRO 79 GLY 81 -0.52396 - 45 ILE 85 LYS 102 -0.34757 - 46 GLU 86 ALA 101 -0.47865 - 47 VAL 87 SER 100 -0.46159 - 48 THR 88 VAL 99 -0.44524 - 49 PHE 89 HIS 98 -0.53768 - 50 ASP 90 LEU 97 -0.66194 - 51 ILE 91 GLY 95 -0.42512 - 52 ASP 92 ASP 94 -1.01167 - 53 ILE 96 ILE 114 -0.41807 - 54 LEU 97 THR 113 -0.52719 - 55 HIS 98 ILE 112 -0.47492 - 56 VAL 99 LYS 111 -0.51327 - 57 SER 100 GLN 110 -0.47665 - 58 ALA 101 GLU 109 -0.45012 - 59 LYS 102 LYS 108 -0.50652 - 60 ASP 103 ASN 105 -0.67731 - 61 ASP 103 SER 106 -0.45216 - 62 LYS 104 SER 106 -0.89542 - 63 LYS 115 SER 117 -0.84398 - 64 LEU 120 GLU 124 -0.31787 - 65 ASN 121 ASP 123 -0.91355 - 66 ASN 121 GLU 124 -0.44334 - 67 GLU 122 GLU 124 -1.09921 - 68 GLU 122 ILE 125 -0.40201 - 69 ASP 123 ILE 125 -1.17092 - 70 ASP 123 GLN 126 -0.49925 - 71 GLU 124 GLN 126 -1.28817 - 72 GLU 124 LYS 127 -0.56818 - 73 ILE 125 LYS 127 -1.22967 - 74 ILE 125 MET 128 -0.40861 - 75 GLN 126 MET 128 -0.93466 - 76 GLN 126 VAL 129 -0.44837 - 77 LYS 127 VAL 129 -1.30770 - 78 LYS 127 ARG 130 -0.48471 - 79 MET 128 ARG 130 -0.90359 - 80 MET 128 ASP 131 -0.39358 - 81 VAL 129 ASP 131 -0.95163 - 82 VAL 129 ALA 132 -0.35000 - 83 ARG 130 ALA 132 -0.88571 - 84 ARG 130 GLU 133 -0.46670 - 85 ASP 131 GLU 133 -1.35747 - 86 ASP 131 ALA 134 -0.55509 - 87 ALA 132 ALA 134 -1.07290 - 88 ALA 132 ASN 135 -0.51109 - 89 GLU 133 ASN 135 -0.93772 - 90 ASN 135 GLU 137 -0.90821 - 91 ASN 135 ALA 138 -0.41020 - 92 ALA 136 ALA 138 -0.97596 - 93 ALA 136 ASP 139 -0.46912 - 94 GLU 137 ASP 139 -1.25107 - 95 GLU 137 ARG 140 -0.47970 - 96 ALA 138 ARG 140 -1.11413 - 97 ALA 138 LYS 141 -0.50476 - 98 ASP 139 LYS 141 -1.24592 - 99 ASP 139 PHE 142 -0.50972 -100 ARG 140 PHE 142 -1.05179 -101 ARG 140 GLU 143 -0.39952 -102 LYS 141 GLU 143 -0.93517 -103 LYS 141 GLU 144 -0.42379 -104 PHE 142 GLU 144 -1.08492 -105 PHE 142 LEU 145 -0.41527 -106 GLU 143 LEU 145 -0.99409 -107 GLU 143 VAL 146 -0.46222 -108 GLU 144 VAL 146 -1.25755 -109 GLU 144 GLN 147 -0.51919 -110 LEU 145 GLN 147 -1.11885 -111 LEU 145 THR 148 -0.49782 -112 VAL 146 THR 148 -1.13879 -113 VAL 146 ARG 149 -0.47952 -114 GLN 147 ARG 149 -0.91351 -115 GLN 147 ASN 150 -0.42912 -116 THR 148 ASN 150 -1.05974 -117 THR 148 GLN 151 -0.46596 -118 ARG 149 GLN 151 -1.10278 -119 ARG 149 GLY 152 -0.51476 -120 ASN 150 GLY 152 -1.18738 -121 ASN 150 ASP 153 -0.44189 -122 GLN 151 ASP 153 -1.01336 -123 GLN 151 HIS 154 -0.44929 -124 GLY 152 HIS 154 -1.19814 -125 GLY 152 LEU 155 -0.53569 -126 ASP 153 LEU 155 -1.13220 -127 ASP 153 LEU 156 -0.50015 -128 HIS 154 LEU 156 -1.02642 -129 HIS 154 HIS 157 -0.49004 -130 LEU 155 HIS 157 -0.90730 -131 LEU 155 SER 158 -0.42553 -132 LEU 156 SER 158 -0.82062 -133 LEU 156 THR 159 -0.34133 -134 HIS 157 THR 159 -0.87765 -135 HIS 157 ARG 160 -0.33144 -136 SER 158 ARG 160 -0.97615 -137 SER 158 LYS 161 -0.43234 -138 THR 159 LYS 161 -1.11412 -139 THR 159 GLN 162 -0.45873 -140 ARG 160 GLN 162 -1.03033 -141 ARG 160 VAL 163 -0.32878 -142 LYS 161 VAL 163 -0.87961 -143 LYS 161 GLU 164 -0.40323 -144 GLN 162 GLU 164 -1.14943 -145 GLN 162 GLU 165 -0.50777 -146 VAL 163 GLU 165 -1.08877 -147 VAL 163 ALA 166 -0.42913 -148 GLU 164 ALA 166 -0.98996 -149 ALA 166 ASP 168 -0.76497 -150 ALA 166 LYS 169 -0.36343 -151 GLY 167 LYS 169 -0.67654 -152 PRO 171 ASP 173 -0.86605 -153 PRO 171 ASP 174 -0.38993 -154 ALA 172 ASP 174 -1.00106 -155 ALA 172 LYS 175 -0.39202 -156 ASP 173 LYS 175 -0.87338 -157 ASP 173 THR 176 -0.33981 -158 ASP 174 THR 176 -0.93834 -159 ASP 174 ALA 177 -0.42526 -160 LYS 175 ALA 177 -1.02920 -161 LYS 175 ILE 178 -0.43675 -162 THR 176 ILE 178 -0.80814 -163 THR 176 GLU 179 -0.34212 -164 ALA 177 GLU 179 -0.89580 -165 ALA 177 SER 180 -0.39975 -166 ILE 178 SER 180 -1.09689 -167 ILE 178 ALA 181 -0.54115 -168 GLU 179 ALA 181 -1.28121 -169 GLU 179 LEU 182 -0.46411 -170 SER 180 LEU 182 -1.01802 -171 SER 180 THR 183 -0.43750 -172 ALA 181 THR 183 -1.14691 -173 ALA 181 ALA 184 -0.55479 -174 LEU 182 ALA 184 -1.20728 -175 LEU 182 LEU 185 -0.48075 -176 THR 183 LEU 185 -1.00138 -177 THR 183 GLU 186 -0.38057 -178 ALA 184 GLU 186 -1.00138 -179 ALA 184 THR 187 -0.42296 -180 LEU 185 THR 187 -1.13742 -181 LEU 185 ALA 188 -0.44014 -182 GLU 186 ALA 188 -1.01514 -183 GLU 186 LEU 189 -0.30712 -184 THR 187 LEU 189 -0.95466 -185 ALA 188 LYS 190 -0.90770 -186 ASP 193 ALA 195 -0.95249 -187 ASP 193 ALA 196 -0.37532 -188 LYS 194 ALA 196 -1.04531 -189 LYS 194 ILE 197 -0.45852 -190 ALA 195 ILE 197 -1.10782 -191 ALA 195 GLU 198 -0.55750 -192 ALA 196 GLU 198 -1.25123 -193 ALA 196 ALA 199 -0.39238 -194 ILE 197 ALA 199 -0.88390 -195 ILE 197 LYS 200 -0.38695 -196 GLU 198 LYS 200 -1.10397 -197 GLU 198 MET 201 -0.48148 -198 ALA 199 MET 201 -1.06514 -199 ALA 199 GLN 202 -0.48332 -200 LYS 200 GLN 202 -1.22072 -201 LYS 200 GLU 203 -0.49113 -202 MET 201 GLU 203 -1.08746 -203 MET 201 LEU 204 -0.50900 -204 GLN 202 LEU 204 -1.19811 -205 GLN 202 ALA 205 -0.50563 -206 GLU 203 ALA 205 -1.16626 -207 GLU 203 GLN 206 -0.38982 -208 LEU 204 GLN 206 -0.86397 -209 LEU 204 VAL 207 -0.37227 -210 ALA 205 VAL 207 -0.70308 -211 SER 208 LYS 210 -0.94927 -212 SER 208 LEU 211 -0.44568 -213 GLN 209 LEU 211 -1.01983 -214 GLN 209 MET 212 -0.42947 -215 LYS 210 MET 212 -1.13949 -216 LYS 210 GLU 213 -0.42585 -217 LEU 211 GLU 213 -1.05185 -218 LEU 211 ILE 214 -0.49588 -219 MET 212 ILE 214 -1.03553 -220 MET 212 ALA 215 -0.48312 -221 GLU 213 ALA 215 -0.96525 -Helix 1 121 135 -Helix 2 136 166 -Helix 3 171 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 14 56 51 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 39 91 83 -antiparallel beta 5 46 52 73 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 84 90 102 96 -antiparallel beta 8 95 102 114 107 - UNRES seq: - beta 9 12 28 25 - beta 10 15 57 52 - beta 12 16 24 20 - beta 32 40 92 84 - beta 47 53 74 68 - beta 53 56 67 64 - beta 85 91 103 97 - beta 96 103 115 108 - helix 122 136 - helix 137 167 - helix 172 191 - helix 194 209 - helix 210 216 - roznica 1.310255447855235E-002 1 - roznica 1.578263384752265E-002 1 - roznica 1.870517995558885E-002 1 - roznica 2.191080780229449E-002 1 - roznica 2.544207507546670E-002 1 - roznica 2.930622368809255E-002 1 - roznica 3.350086460955604E-002 1 - roznica 3.802164714227807E-002 1 - roznica 4.286186952128634E-002 1 - roznica 4.801386148748810E-002 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ALA 26 - 14 LEU 10 LYS 27 - 15 LEU 10 GLN 55 - 16 LEU 10 GLY 56 - 17 SER 11 THR 23 - 18 SER 11 LEU 24 - 19 SER 11 ILE 25 - 20 SER 11 ALA 26 - 21 SER 11 LEU 54 - 22 SER 11 GLN 55 - 23 SER 11 GLY 56 - 24 LEU 12 THR 22 - 25 LEU 12 THR 23 - 26 LEU 12 LEU 24 - 27 LEU 12 VAL 53 - 28 LEU 12 LEU 54 - 29 LEU 12 GLN 55 - 30 GLY 13 MET 21 - 31 GLY 13 THR 22 - 32 GLY 13 THR 23 - 33 GLY 13 HIS 52 - 34 GLY 13 VAL 53 - 35 GLY 13 LEU 54 - 36 ILE 14 VAL 20 - 37 ILE 14 MET 21 - 38 ILE 14 ILE 51 - 39 ILE 14 HIS 52 - 40 ILE 14 VAL 53 - 41 GLU 15 GLY 19 - 42 GLU 15 VAL 20 - 43 GLU 15 MET 21 - 44 THR 16 GLY 18 - 45 THR 16 GLY 19 - 46 THR 16 ARG 219 - 47 THR 16 LEU 220 - 48 THR 16 LEU 221 - 49 MET 17 GLY 19 - 50 GLY 19 LYS 59 - 51 GLY 19 ARG 60 - 52 GLY 19 ALA 61 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 THR 33 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 PRO 32 ASP 92 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 ILE 85 - 74 GLN 37 GLU 86 - 75 VAL 38 GLN 84 - 76 VAL 38 ILE 85 - 77 VAL 38 GLU 86 - 78 PHE 39 PRO 83 - 79 PHE 39 GLN 84 - 80 PHE 39 ILE 85 - 81 PHE 39 ASN 218 - 82 PHE 39 ARG 219 - 83 PHE 39 LEU 220 - 84 SER 40 ALA 42 - 85 SER 40 ARG 80 - 86 SER 40 GLY 81 - 87 SER 40 MET 82 - 88 SER 40 PRO 83 - 89 SER 40 ARG 219 - 90 SER 40 LEU 220 - 91 THR 41 GLU 43 - 92 THR 41 ARG 80 - 93 THR 41 LEU 220 - 94 THR 41 LEU 221 - 95 ALA 42 ARG 80 - 96 GLU 43 ASN 45 - 97 GLU 43 PRO 79 - 98 GLU 43 ARG 80 - 99 ASP 44 GLN 46 -100 ASP 44 PRO 77 -101 ASP 44 ALA 78 -102 ASP 44 PRO 79 -103 ASN 45 SER 47 -104 ASN 45 PRO 77 -105 GLN 46 ALA 48 -106 GLN 46 ILE 75 -107 SER 47 LEU 72 -108 SER 47 ASP 73 -109 SER 47 GLY 74 -110 SER 47 ILE 75 -111 ALA 48 ASN 71 -112 ALA 48 LEU 72 -113 ALA 48 LEU 222 -114 ALA 48 THR 223 -115 VAL 49 PHE 70 -116 VAL 49 ASN 71 -117 VAL 49 LEU 222 -118 VAL 49 THR 223 -119 SER 50 GLN 69 -120 SER 50 PHE 70 -121 SER 50 ASN 71 -122 ILE 51 GLY 68 -123 ILE 51 GLN 69 -124 HIS 52 LEU 67 -125 HIS 52 GLY 68 -126 VAL 53 LYS 65 -127 VAL 53 SER 66 -128 VAL 53 LEU 67 -129 LEU 54 ASN 64 -130 LEU 54 LYS 65 -131 LEU 54 SER 66 -132 GLN 55 ASN 64 -133 GLU 57 LYS 59 -134 ARG 58 ARG 60 -135 LYS 59 ALA 61 -136 ARG 60 ALA 62 -137 ARG 60 ASP 63 -138 ALA 61 ASP 63 -139 ALA 62 ASN 64 -140 LYS 65 LEU 67 -141 SER 66 GLY 68 -142 LEU 72 GLY 74 -143 ASP 73 ILE 75 -144 ILE 75 PRO 77 -145 ALA 78 ARG 80 -146 PRO 79 GLY 81 -147 ARG 80 MET 82 -148 GLY 81 PRO 83 -149 GLN 84 GLU 86 -150 GLN 84 LYS 102 -151 GLN 84 ASP 103 -152 ILE 85 VAL 87 -153 ILE 85 ALA 101 -154 ILE 85 LYS 102 -155 GLU 86 SER 100 -156 GLU 86 ALA 101 -157 VAL 87 VAL 99 -158 VAL 87 SER 100 -159 THR 88 HIS 98 -160 THR 88 VAL 99 -161 PHE 89 LEU 97 -162 PHE 89 HIS 98 -163 ASP 90 ILE 96 -164 ASP 90 LEU 97 -165 ILE 91 ALA 93 -166 ILE 91 ASP 94 -167 ILE 91 GLY 95 -168 ILE 91 ILE 96 -169 ILE 91 LEU 97 -170 ASP 92 ASP 94 -171 ASP 92 GLY 95 -172 ALA 93 GLY 95 -173 ASP 94 ILE 96 -174 GLY 95 LYS 115 -175 ILE 96 THR 113 -176 ILE 96 ILE 114 -177 ILE 96 LYS 115 -178 LEU 97 ILE 112 -179 LEU 97 THR 113 -180 HIS 98 LYS 111 -181 HIS 98 ILE 112 -182 HIS 98 THR 113 -183 VAL 99 GLN 110 -184 VAL 99 LYS 111 -185 SER 100 GLU 109 -186 SER 100 GLN 110 -187 ALA 101 LYS 108 -188 ALA 101 GLU 109 -189 LYS 102 LYS 104 -190 LYS 102 SER 106 -191 LYS 102 GLY 107 -192 LYS 102 LYS 108 -193 ASP 103 ASN 105 -194 ASP 103 SER 106 -195 ASP 103 GLY 107 -196 LYS 104 SER 106 -197 ASN 105 GLY 107 -198 SER 106 LYS 108 -199 ILE 114 ALA 116 -200 ILE 114 SER 117 -201 LYS 115 SER 117 -202 ALA 116 SER 118 -203 LEU 120 GLU 122 -204 LEU 120 ASP 123 -205 LEU 120 GLU 124 -206 ASN 121 ASP 123 -207 ASN 121 GLU 124 -208 GLU 122 GLU 124 -209 GLU 122 ILE 125 -210 ASP 123 ILE 125 -211 ASP 123 GLN 126 -212 ASP 123 LYS 127 -213 GLU 124 GLN 126 -214 GLU 124 LYS 127 -215 ILE 125 LYS 127 -216 ILE 125 MET 128 -217 GLN 126 MET 128 -218 GLN 126 VAL 129 -219 GLN 126 ARG 130 -220 LYS 127 VAL 129 -221 LYS 127 ARG 130 -222 MET 128 ARG 130 -223 MET 128 ASP 131 -224 VAL 129 ASP 131 -225 VAL 129 ALA 132 -226 ARG 130 ALA 132 -227 ARG 130 GLU 133 -228 ARG 130 ALA 134 -229 ASP 131 GLU 133 -230 ASP 131 ALA 134 -231 ASP 131 ASN 135 -232 ALA 132 ALA 134 -233 ALA 132 ASN 135 -234 GLU 133 ASN 135 -235 ALA 134 ALA 136 -236 ASN 135 GLU 137 -237 ASN 135 ALA 138 -238 ALA 136 ALA 138 -239 ALA 136 ASP 139 -240 GLU 137 ASP 139 -241 GLU 137 ARG 140 -242 ALA 138 ARG 140 -243 ALA 138 LYS 141 -244 ASP 139 LYS 141 -245 ASP 139 PHE 142 -246 ARG 140 PHE 142 -247 ARG 140 GLU 143 -248 LYS 141 GLU 143 -249 LYS 141 GLU 144 -250 PHE 142 GLU 144 -251 PHE 142 LEU 145 -252 GLU 143 LEU 145 -253 GLU 143 VAL 146 -254 GLU 143 GLN 147 -255 GLU 144 VAL 146 -256 GLU 144 GLN 147 -257 LEU 145 GLN 147 -258 LEU 145 THR 148 -259 LEU 145 ARG 149 -260 VAL 146 THR 148 -261 VAL 146 ARG 149 -262 VAL 146 ASN 150 -263 GLN 147 ARG 149 -264 GLN 147 ASN 150 -265 THR 148 ASN 150 -266 THR 148 GLN 151 -267 THR 148 GLY 152 -268 ARG 149 GLN 151 -269 ARG 149 GLY 152 -270 ASN 150 GLY 152 -271 ASN 150 ASP 153 -272 GLN 151 ASP 153 -273 GLN 151 HIS 154 -274 GLY 152 HIS 154 -275 GLY 152 LEU 155 -276 GLY 152 LEU 156 -277 ASP 153 LEU 155 -278 ASP 153 LEU 156 -279 ASP 153 HIS 157 -280 HIS 154 LEU 156 -281 HIS 154 HIS 157 -282 HIS 154 SER 158 -283 LEU 155 HIS 157 -284 LEU 155 SER 158 -285 LEU 155 THR 159 -286 LEU 156 SER 158 -287 LEU 156 THR 159 -288 HIS 157 THR 159 -289 HIS 157 ARG 160 -290 SER 158 ARG 160 -291 SER 158 LYS 161 -292 THR 159 LYS 161 -293 THR 159 GLN 162 -294 ARG 160 GLN 162 -295 ARG 160 VAL 163 -296 LYS 161 VAL 163 -297 LYS 161 GLU 164 -298 GLN 162 GLU 164 -299 GLN 162 GLU 165 -300 VAL 163 GLU 165 -301 VAL 163 ALA 166 -302 GLU 164 ALA 166 -303 GLU 165 GLY 167 -304 ALA 166 ASP 168 -305 ALA 166 LYS 169 -306 GLY 167 LYS 169 -307 ASP 168 LEU 170 -308 LEU 170 ALA 172 -309 LEU 170 ASP 174 -310 PRO 171 ASP 173 -311 PRO 171 ASP 174 -312 ALA 172 ASP 174 -313 ALA 172 LYS 175 -314 ASP 173 LYS 175 -315 ASP 173 THR 176 -316 ASP 174 THR 176 -317 ASP 174 ALA 177 -318 LYS 175 ALA 177 -319 LYS 175 ILE 178 -320 LYS 175 GLU 179 -321 THR 176 ILE 178 -322 THR 176 GLU 179 -323 ALA 177 GLU 179 -324 ALA 177 SER 180 -325 ALA 177 ALA 181 -326 ILE 178 SER 180 -327 ILE 178 ALA 181 -328 ILE 178 LEU 182 -329 GLU 179 ALA 181 -330 GLU 179 LEU 182 -331 SER 180 LEU 182 -332 SER 180 THR 183 -333 SER 180 ALA 184 -334 ALA 181 THR 183 -335 ALA 181 ALA 184 -336 ALA 181 LEU 185 -337 LEU 182 ALA 184 -338 LEU 182 LEU 185 -339 THR 183 LEU 185 -340 THR 183 GLU 186 -341 ALA 184 GLU 186 -342 ALA 184 THR 187 -343 LEU 185 THR 187 -344 LEU 185 ALA 188 -345 GLU 186 ALA 188 -346 GLU 186 LEU 189 -347 THR 187 LEU 189 -348 THR 187 LYS 190 -349 ALA 188 LYS 190 -350 LEU 189 GLY 191 -351 GLY 191 ASP 193 -352 GLU 192 LYS 194 -353 ASP 193 ALA 195 -354 ASP 193 ALA 196 -355 LYS 194 ALA 196 -356 LYS 194 ILE 197 -357 LYS 194 GLU 198 -358 ALA 195 ILE 197 -359 ALA 195 GLU 198 -360 ALA 196 GLU 198 -361 ALA 196 ALA 199 -362 ILE 197 ALA 199 -363 ILE 197 LYS 200 -364 GLU 198 LYS 200 -365 GLU 198 MET 201 -366 ALA 199 MET 201 -367 ALA 199 GLN 202 -368 LYS 200 GLN 202 -369 LYS 200 GLU 203 -370 LYS 200 LEU 204 -371 MET 201 GLU 203 -372 MET 201 LEU 204 -373 GLN 202 LEU 204 -374 GLN 202 ALA 205 -375 GLU 203 ALA 205 -376 GLU 203 GLN 206 -377 LEU 204 GLN 206 -378 LEU 204 VAL 207 -379 ALA 205 VAL 207 -380 ALA 205 SER 208 -381 GLN 206 SER 208 -382 VAL 207 GLN 209 -383 SER 208 LYS 210 -384 SER 208 LEU 211 -385 GLN 209 LEU 211 -386 GLN 209 MET 212 -387 LYS 210 MET 212 -388 LYS 210 GLU 213 -389 LEU 211 GLU 213 -390 LEU 211 ILE 214 -391 LEU 211 ALA 215 -392 MET 212 ILE 214 -393 MET 212 ALA 215 -394 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -GLN 84 ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -LYS102 ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -206.570097069716 - VDW energy between peptide-group centers: -421.313001458919 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.53779 - 2 VAL 7 ASN 28 -0.62723 - 3 VAL 7 THR 29 -0.56772 - 4 THR 8 LYS 27 -0.37936 - 5 PRO 9 LYS 27 -0.43443 - 6 LEU 10 ALA 26 -0.43263 - 7 LEU 10 GLN 55 -0.42658 - 8 LEU 10 GLY 56 -0.33961 - 9 SER 11 ILE 25 -0.53784 - 10 SER 11 GLN 55 -0.71424 - 11 LEU 12 THR 23 -0.72877 - 12 LEU 12 LEU 24 -0.56039 - 13 LEU 12 LEU 54 -0.43153 - 14 GLY 13 THR 22 -0.41259 - 15 GLY 13 VAL 53 -0.77207 - 16 ILE 14 MET 21 -0.41752 - 17 ILE 14 HIS 52 -0.52628 - 18 GLU 15 VAL 20 -0.40852 - 19 THR 16 GLY 18 -0.50719 - 20 THR 16 LEU 220 -0.51165 - 21 GLY 19 ARG 60 -0.51183 - 22 VAL 20 LYS 59 -0.53525 - 23 VAL 20 ARG 60 -0.94486 - 24 PRO 32 ILE 91 -0.44841 - 25 THR 33 ASP 90 -0.57973 - 26 LYS 34 PHE 89 -0.51305 - 27 HIS 35 THR 88 -0.52449 - 28 SER 36 VAL 87 -0.58346 - 29 GLN 37 ILE 85 -0.30578 - 30 GLN 37 GLU 86 -0.65135 - 31 VAL 38 GLN 84 -0.52242 - 32 VAL 38 ILE 85 -0.91359 - 33 PHE 39 GLN 84 -0.85081 - 34 PHE 39 ARG 219 -0.51056 - 35 SER 40 LEU 220 -0.45892 - 36 THR 41 ARG 80 -0.36748 - 37 THR 41 LEU 220 -0.59453 - 38 GLU 43 ASN 45 -0.60918 - 39 GLU 43 PRO 79 -0.41383 - 40 ASP 44 ALA 78 -0.42157 - 41 SER 47 ASP 73 -0.46596 - 42 SER 47 GLY 74 -0.34266 - 43 ALA 48 LEU 72 -0.64067 - 44 VAL 49 ASN 71 -0.51802 - 45 VAL 49 LEU 222 -0.42050 - 46 VAL 49 THR 223 -0.40471 - 47 SER 50 PHE 70 -0.42431 - 48 ILE 51 GLN 69 -0.41313 - 49 HIS 52 GLY 68 -0.51290 - 50 VAL 53 SER 66 -0.48084 - 51 LEU 54 ASN 64 -0.35917 - 52 LEU 54 LYS 65 -0.58166 - 53 GLN 55 ASN 64 -0.42185 - 54 ARG 60 ALA 62 -0.90695 - 55 ALA 61 ASP 63 -0.87415 - 56 PRO 79 GLY 81 -0.53122 - 57 GLU 86 ALA 101 -0.45570 - 58 VAL 87 SER 100 -0.43896 - 59 THR 88 VAL 99 -0.44839 - 60 PHE 89 HIS 98 -0.53019 - 61 ASP 90 LEU 97 -0.66117 - 62 ILE 91 GLY 95 -0.42610 - 63 ILE 91 ILE 96 -0.40396 - 64 ASP 92 ASP 94 -1.02372 - 65 ILE 96 ILE 114 -0.39961 - 66 LEU 97 THR 113 -0.51659 - 67 HIS 98 ILE 112 -0.48750 - 68 VAL 99 LYS 111 -0.51843 - 69 SER 100 GLN 110 -0.47256 - 70 ALA 101 GLU 109 -0.44947 - 71 LYS 102 GLY 107 -0.40132 - 72 LYS 102 LYS 108 -0.56467 - 73 ASP 103 ASN 105 -0.75264 - 74 ASP 103 SER 106 -0.51054 - 75 LYS 104 SER 106 -0.87232 - 76 LYS 115 SER 117 -0.85825 - 77 LEU 120 GLU 124 -0.32978 - 78 ASN 121 ASP 123 -0.97042 - 79 ASN 121 GLU 124 -0.47841 - 80 GLU 122 GLU 124 -1.19240 - 81 GLU 122 ILE 125 -0.39930 - 82 ASP 123 ILE 125 -1.04399 - 83 ASP 123 GLN 126 -0.46303 - 84 GLU 124 GLN 126 -1.29168 - 85 GLU 124 LYS 127 -0.58942 - 86 ILE 125 LYS 127 -1.37193 - 87 ILE 125 MET 128 -0.43940 - 88 GLN 126 MET 128 -0.98965 - 89 GLN 126 VAL 129 -0.49152 - 90 LYS 127 VAL 129 -1.41104 - 91 LYS 127 ARG 130 -0.48787 - 92 MET 128 ARG 130 -0.83954 - 93 MET 128 ASP 131 -0.37224 - 94 VAL 129 ASP 131 -0.96262 - 95 VAL 129 ALA 132 -0.32179 - 96 ARG 130 ALA 132 -0.78384 - 97 ARG 130 GLU 133 -0.42567 - 98 ASP 131 GLU 133 -1.39526 - 99 ASP 131 ALA 134 -0.55638 -100 ALA 132 ALA 134 -1.09838 -101 ALA 132 ASN 135 -0.53649 -102 GLU 133 ASN 135 -1.02069 -103 ASN 135 GLU 137 -0.93548 -104 ASN 135 ALA 138 -0.41498 -105 ALA 136 ALA 138 -0.99412 -106 ALA 136 ASP 139 -0.50063 -107 GLU 137 ASP 139 -1.37618 -108 GLU 137 ARG 140 -0.51872 -109 ALA 138 ARG 140 -1.07064 -110 ALA 138 LYS 141 -0.51045 -111 ASP 139 LYS 141 -1.24640 -112 ASP 139 PHE 142 -0.46132 -113 ARG 140 PHE 142 -0.91131 -114 ARG 140 GLU 143 -0.38825 -115 LYS 141 GLU 143 -0.98194 -116 LYS 141 GLU 144 -0.42621 -117 PHE 142 GLU 144 -1.07957 -118 PHE 142 LEU 145 -0.43801 -119 GLU 143 LEU 145 -1.07973 -120 GLU 143 VAL 146 -0.48578 -121 GLU 144 VAL 146 -1.21414 -122 GLU 144 GLN 147 -0.51128 -123 LEU 145 GLN 147 -1.12489 -124 LEU 145 THR 148 -0.44504 -125 VAL 146 THR 148 -1.03152 -126 VAL 146 ARG 149 -0.45501 -127 GLN 147 ARG 149 -0.93431 -128 GLN 147 ASN 150 -0.44142 -129 THR 148 ASN 150 -1.11306 -130 THR 148 GLN 151 -0.50530 -131 ARG 149 GLN 151 -1.22557 -132 ARG 149 GLY 152 -0.55954 -133 ASN 150 GLY 152 -1.14265 -134 ASN 150 ASP 153 -0.42395 -135 GLN 151 ASP 153 -0.97193 -136 GLN 151 HIS 154 -0.43564 -137 GLY 152 HIS 154 -1.17033 -138 GLY 152 LEU 155 -0.53920 -139 ASP 153 LEU 155 -1.12758 -140 ASP 153 LEU 156 -0.50057 -141 HIS 154 LEU 156 -0.99729 -142 HIS 154 HIS 157 -0.48339 -143 LEU 155 HIS 157 -0.87636 -144 LEU 155 SER 158 -0.43109 -145 LEU 156 SER 158 -0.83820 -146 LEU 156 THR 159 -0.36505 -147 HIS 157 THR 159 -0.91229 -148 HIS 157 ARG 160 -0.30705 -149 SER 158 ARG 160 -0.88093 -150 SER 158 LYS 161 -0.41378 -151 THR 159 LYS 161 -1.10196 -152 THR 159 GLN 162 -0.43971 -153 ARG 160 GLN 162 -1.02501 -154 ARG 160 VAL 163 -0.31616 -155 LYS 161 VAL 163 -0.90673 -156 LYS 161 GLU 164 -0.38587 -157 GLN 162 GLU 164 -1.08471 -158 GLN 162 GLU 165 -0.47948 -159 VAL 163 GLU 165 -1.12570 -160 VAL 163 ALA 166 -0.45081 -161 GLU 164 ALA 166 -1.12956 -162 ALA 166 ASP 168 -0.77641 -163 ALA 166 LYS 169 -0.36911 -164 GLY 167 LYS 169 -0.66764 -165 PRO 171 ASP 173 -0.88179 -166 PRO 171 ASP 174 -0.39698 -167 ALA 172 ASP 174 -0.99266 -168 ALA 172 LYS 175 -0.38504 -169 ASP 173 LYS 175 -0.83161 -170 ASP 173 THR 176 -0.33586 -171 ASP 174 THR 176 -0.93294 -172 ASP 174 ALA 177 -0.38751 -173 LYS 175 ALA 177 -0.94445 -174 LYS 175 ILE 178 -0.40851 -175 THR 176 ILE 178 -0.75020 -176 THR 176 GLU 179 -0.34602 -177 ALA 177 GLU 179 -0.94266 -178 ALA 177 SER 180 -0.42672 -179 ILE 178 SER 180 -1.13746 -180 ILE 178 ALA 181 -0.58693 -181 GLU 179 ALA 181 -1.24424 -182 GLU 179 LEU 182 -0.45433 -183 SER 180 LEU 182 -1.01754 -184 SER 180 THR 183 -0.43557 -185 ALA 181 THR 183 -1.12915 -186 ALA 181 ALA 184 -0.54895 -187 LEU 182 ALA 184 -1.19872 -188 LEU 182 LEU 185 -0.48142 -189 THR 183 LEU 185 -0.99948 -190 THR 183 GLU 186 -0.38064 -191 ALA 184 GLU 186 -0.99050 -192 ALA 184 THR 187 -0.42397 -193 LEU 185 THR 187 -1.12663 -194 LEU 185 ALA 188 -0.43739 -195 GLU 186 ALA 188 -0.99274 -196 GLU 186 LEU 189 -0.31171 -197 THR 187 LEU 189 -0.97356 -198 ALA 188 LYS 190 -0.90864 -199 ASP 193 ALA 195 -0.96562 -200 ASP 193 ALA 196 -0.37429 -201 LYS 194 ALA 196 -1.02180 -202 LYS 194 ILE 197 -0.46176 -203 ALA 195 ILE 197 -1.10948 -204 ALA 195 GLU 198 -0.56926 -205 ALA 196 GLU 198 -1.27400 -206 ALA 196 ALA 199 -0.36887 -207 ILE 197 ALA 199 -0.79225 -208 ILE 197 LYS 200 -0.36129 -209 GLU 198 LYS 200 -1.08813 -210 GLU 198 MET 201 -0.46086 -211 ALA 199 MET 201 -0.97723 -212 ALA 199 GLN 202 -0.51140 -213 LYS 200 GLN 202 -1.32382 -214 LYS 200 GLU 203 -0.53583 -215 MET 201 GLU 203 -1.06196 -216 MET 201 LEU 204 -0.51208 -217 GLN 202 LEU 204 -1.13901 -218 GLN 202 ALA 205 -0.50654 -219 GLU 203 ALA 205 -1.17064 -220 GLU 203 GLN 206 -0.39380 -221 LEU 204 GLN 206 -0.87081 -222 LEU 204 VAL 207 -0.37935 -223 ALA 205 VAL 207 -0.68895 -224 SER 208 LYS 210 -0.92901 -225 SER 208 LEU 211 -0.42901 -226 GLN 209 LEU 211 -0.97313 -227 GLN 209 MET 212 -0.42402 -228 LYS 210 MET 212 -1.17780 -229 LYS 210 GLU 213 -0.43780 -230 LEU 211 GLU 213 -1.06800 -231 LEU 211 ILE 214 -0.51153 -232 MET 212 ILE 214 -1.05442 -233 MET 212 ALA 215 -0.48169 -234 GLU 213 ALA 215 -0.94768 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.53779 - 2 VAL 7 ASN 28 -0.62723 - 3 PRO 9 LYS 27 -0.43443 - 4 LEU 10 ALA 26 -0.43263 - 5 LEU 10 GLY 56 -0.33961 - 6 SER 11 ILE 25 -0.53784 - 7 SER 11 GLN 55 -0.71424 - 8 LEU 12 THR 23 -0.72877 - 9 LEU 12 LEU 54 -0.43153 - 10 GLY 13 THR 22 -0.41259 - 11 GLY 13 VAL 53 -0.77207 - 12 ILE 14 MET 21 -0.41752 - 13 ILE 14 HIS 52 -0.52628 - 14 GLU 15 VAL 20 -0.40852 - 15 THR 16 GLY 18 -0.50719 - 16 THR 16 LEU 220 -0.51165 - 17 VAL 20 ARG 60 -0.94486 - 18 PRO 32 ILE 91 -0.44841 - 19 THR 33 ASP 90 -0.57973 - 20 LYS 34 PHE 89 -0.51305 - 21 HIS 35 THR 88 -0.52449 - 22 SER 36 VAL 87 -0.58346 - 23 GLN 37 GLU 86 -0.65135 - 24 VAL 38 ILE 85 -0.91359 - 25 PHE 39 GLN 84 -0.85081 - 26 PHE 39 ARG 219 -0.51056 - 27 THR 41 ARG 80 -0.36748 - 28 THR 41 LEU 220 -0.59453 - 29 GLU 43 ASN 45 -0.60918 - 30 GLU 43 PRO 79 -0.41383 - 31 ASP 44 ALA 78 -0.42157 - 32 SER 47 ASP 73 -0.46596 - 33 ALA 48 LEU 72 -0.64067 - 34 VAL 49 ASN 71 -0.51802 - 35 VAL 49 LEU 222 -0.42050 - 36 SER 50 PHE 70 -0.42431 - 37 ILE 51 GLN 69 -0.41313 - 38 HIS 52 GLY 68 -0.51290 - 39 VAL 53 SER 66 -0.48084 - 40 LEU 54 LYS 65 -0.58166 - 41 GLN 55 ASN 64 -0.42185 - 42 ARG 60 ALA 62 -0.90695 - 43 ALA 61 ASP 63 -0.87415 - 44 PRO 79 GLY 81 -0.53122 - 45 GLU 86 ALA 101 -0.45570 - 46 VAL 87 SER 100 -0.43896 - 47 THR 88 VAL 99 -0.44839 - 48 PHE 89 HIS 98 -0.53019 - 49 ASP 90 LEU 97 -0.66117 - 50 ILE 91 GLY 95 -0.42610 - 51 ASP 92 ASP 94 -1.02372 - 52 ILE 96 ILE 114 -0.39961 - 53 LEU 97 THR 113 -0.51659 - 54 HIS 98 ILE 112 -0.48750 - 55 VAL 99 LYS 111 -0.51843 - 56 SER 100 GLN 110 -0.47256 - 57 ALA 101 GLU 109 -0.44947 - 58 LYS 102 LYS 108 -0.56467 - 59 ASP 103 ASN 105 -0.75264 - 60 ASP 103 SER 106 -0.51054 - 61 LYS 104 SER 106 -0.87232 - 62 LYS 115 SER 117 -0.85825 - 63 LEU 120 GLU 124 -0.32978 - 64 ASN 121 ASP 123 -0.97042 - 65 ASN 121 GLU 124 -0.47841 - 66 GLU 122 GLU 124 -1.19240 - 67 GLU 122 ILE 125 -0.39930 - 68 ASP 123 ILE 125 -1.04399 - 69 ASP 123 GLN 126 -0.46303 - 70 GLU 124 GLN 126 -1.29168 - 71 GLU 124 LYS 127 -0.58942 - 72 ILE 125 LYS 127 -1.37193 - 73 ILE 125 MET 128 -0.43940 - 74 GLN 126 MET 128 -0.98965 - 75 GLN 126 VAL 129 -0.49152 - 76 LYS 127 VAL 129 -1.41104 - 77 LYS 127 ARG 130 -0.48787 - 78 MET 128 ARG 130 -0.83954 - 79 MET 128 ASP 131 -0.37224 - 80 VAL 129 ASP 131 -0.96262 - 81 VAL 129 ALA 132 -0.32179 - 82 ARG 130 ALA 132 -0.78384 - 83 ARG 130 GLU 133 -0.42567 - 84 ASP 131 GLU 133 -1.39526 - 85 ASP 131 ALA 134 -0.55638 - 86 ALA 132 ALA 134 -1.09838 - 87 ALA 132 ASN 135 -0.53649 - 88 GLU 133 ASN 135 -1.02069 - 89 ASN 135 GLU 137 -0.93548 - 90 ASN 135 ALA 138 -0.41498 - 91 ALA 136 ALA 138 -0.99412 - 92 ALA 136 ASP 139 -0.50063 - 93 GLU 137 ASP 139 -1.37618 - 94 GLU 137 ARG 140 -0.51872 - 95 ALA 138 ARG 140 -1.07064 - 96 ALA 138 LYS 141 -0.51045 - 97 ASP 139 LYS 141 -1.24640 - 98 ASP 139 PHE 142 -0.46132 - 99 ARG 140 PHE 142 -0.91131 -100 ARG 140 GLU 143 -0.38825 -101 LYS 141 GLU 143 -0.98194 -102 LYS 141 GLU 144 -0.42621 -103 PHE 142 GLU 144 -1.07957 -104 PHE 142 LEU 145 -0.43801 -105 GLU 143 LEU 145 -1.07973 -106 GLU 143 VAL 146 -0.48578 -107 GLU 144 VAL 146 -1.21414 -108 GLU 144 GLN 147 -0.51128 -109 LEU 145 GLN 147 -1.12489 -110 LEU 145 THR 148 -0.44504 -111 VAL 146 THR 148 -1.03152 -112 VAL 146 ARG 149 -0.45501 -113 GLN 147 ARG 149 -0.93431 -114 GLN 147 ASN 150 -0.44142 -115 THR 148 ASN 150 -1.11306 -116 THR 148 GLN 151 -0.50530 -117 ARG 149 GLN 151 -1.22557 -118 ARG 149 GLY 152 -0.55954 -119 ASN 150 GLY 152 -1.14265 -120 ASN 150 ASP 153 -0.42395 -121 GLN 151 ASP 153 -0.97193 -122 GLN 151 HIS 154 -0.43564 -123 GLY 152 HIS 154 -1.17033 -124 GLY 152 LEU 155 -0.53920 -125 ASP 153 LEU 155 -1.12758 -126 ASP 153 LEU 156 -0.50057 -127 HIS 154 LEU 156 -0.99729 -128 HIS 154 HIS 157 -0.48339 -129 LEU 155 HIS 157 -0.87636 -130 LEU 155 SER 158 -0.43109 -131 LEU 156 SER 158 -0.83820 -132 LEU 156 THR 159 -0.36505 -133 HIS 157 THR 159 -0.91229 -134 HIS 157 ARG 160 -0.30705 -135 SER 158 ARG 160 -0.88093 -136 SER 158 LYS 161 -0.41378 -137 THR 159 LYS 161 -1.10196 -138 THR 159 GLN 162 -0.43971 -139 ARG 160 GLN 162 -1.02501 -140 ARG 160 VAL 163 -0.31616 -141 LYS 161 VAL 163 -0.90673 -142 LYS 161 GLU 164 -0.38587 -143 GLN 162 GLU 164 -1.08471 -144 GLN 162 GLU 165 -0.47948 -145 VAL 163 GLU 165 -1.12570 -146 VAL 163 ALA 166 -0.45081 -147 GLU 164 ALA 166 -1.12956 -148 ALA 166 ASP 168 -0.77641 -149 ALA 166 LYS 169 -0.36911 -150 GLY 167 LYS 169 -0.66764 -151 PRO 171 ASP 173 -0.88179 -152 PRO 171 ASP 174 -0.39698 -153 ALA 172 ASP 174 -0.99266 -154 ALA 172 LYS 175 -0.38504 -155 ASP 173 LYS 175 -0.83161 -156 ASP 173 THR 176 -0.33586 -157 ASP 174 THR 176 -0.93294 -158 ASP 174 ALA 177 -0.38751 -159 LYS 175 ALA 177 -0.94445 -160 LYS 175 ILE 178 -0.40851 -161 THR 176 ILE 178 -0.75020 -162 THR 176 GLU 179 -0.34602 -163 ALA 177 GLU 179 -0.94266 -164 ALA 177 SER 180 -0.42672 -165 ILE 178 SER 180 -1.13746 -166 ILE 178 ALA 181 -0.58693 -167 GLU 179 ALA 181 -1.24424 -168 GLU 179 LEU 182 -0.45433 -169 SER 180 LEU 182 -1.01754 -170 SER 180 THR 183 -0.43557 -171 ALA 181 THR 183 -1.12915 -172 ALA 181 ALA 184 -0.54895 -173 LEU 182 ALA 184 -1.19872 -174 LEU 182 LEU 185 -0.48142 -175 THR 183 LEU 185 -0.99948 -176 THR 183 GLU 186 -0.38064 -177 ALA 184 GLU 186 -0.99050 -178 ALA 184 THR 187 -0.42397 -179 LEU 185 THR 187 -1.12663 -180 LEU 185 ALA 188 -0.43739 -181 GLU 186 ALA 188 -0.99274 -182 GLU 186 LEU 189 -0.31171 -183 THR 187 LEU 189 -0.97356 -184 ALA 188 LYS 190 -0.90864 -185 ASP 193 ALA 195 -0.96562 -186 ASP 193 ALA 196 -0.37429 -187 LYS 194 ALA 196 -1.02180 -188 LYS 194 ILE 197 -0.46176 -189 ALA 195 ILE 197 -1.10948 -190 ALA 195 GLU 198 -0.56926 -191 ALA 196 GLU 198 -1.27400 -192 ALA 196 ALA 199 -0.36887 -193 ILE 197 ALA 199 -0.79225 -194 ILE 197 LYS 200 -0.36129 -195 GLU 198 LYS 200 -1.08813 -196 GLU 198 MET 201 -0.46086 -197 ALA 199 MET 201 -0.97723 -198 ALA 199 GLN 202 -0.51140 -199 LYS 200 GLN 202 -1.32382 -200 LYS 200 GLU 203 -0.53583 -201 MET 201 GLU 203 -1.06196 -202 MET 201 LEU 204 -0.51208 -203 GLN 202 LEU 204 -1.13901 -204 GLN 202 ALA 205 -0.50654 -205 GLU 203 ALA 205 -1.17064 -206 GLU 203 GLN 206 -0.39380 -207 LEU 204 GLN 206 -0.87081 -208 LEU 204 VAL 207 -0.37935 -209 ALA 205 VAL 207 -0.68895 -210 SER 208 LYS 210 -0.92901 -211 SER 208 LEU 211 -0.42901 -212 GLN 209 LEU 211 -0.97313 -213 GLN 209 MET 212 -0.42402 -214 LYS 210 MET 212 -1.17780 -215 LYS 210 GLU 213 -0.43780 -216 LEU 211 GLU 213 -1.06800 -217 LEU 211 ILE 214 -0.51153 -218 MET 212 ILE 214 -1.05442 -219 MET 212 ALA 215 -0.48169 -220 GLU 213 ALA 215 -0.94768 -Helix 1 121 135 -Helix 2 136 166 -Helix 3 171 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 14 56 51 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 39 91 83 -antiparallel beta 5 46 52 73 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 85 90 101 96 -antiparallel beta 8 95 102 114 107 - UNRES seq: - beta 9 12 28 25 - beta 10 15 57 52 - beta 12 16 24 20 - beta 32 40 92 84 - beta 47 53 74 68 - beta 53 56 67 64 - beta 86 91 102 97 - beta 96 103 115 108 - helix 122 136 - helix 137 167 - helix 172 191 - helix 194 209 - helix 210 216 - roznica 5.348569847484796E-002 1 - roznica 5.924469462269411E-002 1 - roznica 6.527374490249960E-002 1 - roznica 7.155490647045193E-002 1 - roznica 7.807009669340470E-002 1 - roznica 8.480462969540481E-002 1 - roznica 9.175411727040927E-002 1 - roznica 9.892368540760366E-002 1 - roznica 0.106314181147526 1 - roznica 0.113914010997772 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ALA 26 - 14 LEU 10 LYS 27 - 15 LEU 10 GLN 55 - 16 LEU 10 GLY 56 - 17 SER 11 THR 23 - 18 SER 11 LEU 24 - 19 SER 11 ILE 25 - 20 SER 11 ALA 26 - 21 SER 11 LEU 54 - 22 SER 11 GLN 55 - 23 SER 11 GLY 56 - 24 LEU 12 THR 22 - 25 LEU 12 THR 23 - 26 LEU 12 LEU 24 - 27 LEU 12 VAL 53 - 28 LEU 12 LEU 54 - 29 LEU 12 GLN 55 - 30 GLY 13 MET 21 - 31 GLY 13 THR 22 - 32 GLY 13 THR 23 - 33 GLY 13 HIS 52 - 34 GLY 13 VAL 53 - 35 GLY 13 LEU 54 - 36 ILE 14 MET 21 - 37 ILE 14 ILE 51 - 38 ILE 14 HIS 52 - 39 ILE 14 VAL 53 - 40 GLU 15 GLY 19 - 41 GLU 15 VAL 20 - 42 GLU 15 MET 21 - 43 THR 16 GLY 18 - 44 THR 16 GLY 19 - 45 THR 16 ARG 219 - 46 THR 16 LEU 220 - 47 THR 16 LEU 221 - 48 MET 17 GLY 19 - 49 GLY 19 LYS 59 - 50 GLY 19 ARG 60 - 51 GLY 19 ALA 61 - 52 VAL 20 LYS 59 - 53 VAL 20 ARG 60 - 54 THR 23 ILE 25 - 55 ALA 26 ASN 28 - 56 LYS 27 THR 29 - 57 THR 30 PRO 32 - 58 ILE 31 THR 33 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 PRO 32 ASP 92 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 ILE 85 - 73 GLN 37 GLU 86 - 74 GLN 37 VAL 87 - 75 VAL 38 GLN 84 - 76 VAL 38 ILE 85 - 77 VAL 38 GLU 86 - 78 PHE 39 PRO 83 - 79 PHE 39 GLN 84 - 80 PHE 39 ILE 85 - 81 PHE 39 ASN 218 - 82 PHE 39 ARG 219 - 83 PHE 39 LEU 220 - 84 SER 40 ALA 42 - 85 SER 40 ARG 80 - 86 SER 40 GLY 81 - 87 SER 40 MET 82 - 88 SER 40 PRO 83 - 89 SER 40 ARG 219 - 90 SER 40 LEU 220 - 91 THR 41 GLU 43 - 92 THR 41 ARG 80 - 93 THR 41 LEU 220 - 94 THR 41 LEU 221 - 95 ALA 42 ARG 80 - 96 GLU 43 ASN 45 - 97 GLU 43 PRO 79 - 98 GLU 43 ARG 80 - 99 ASP 44 GLN 46 -100 ASP 44 PRO 77 -101 ASP 44 ALA 78 -102 ASP 44 PRO 79 -103 ASN 45 SER 47 -104 ASN 45 PRO 77 -105 GLN 46 ALA 48 -106 SER 47 LEU 72 -107 SER 47 ASP 73 -108 SER 47 GLY 74 -109 SER 47 ILE 75 -110 ALA 48 ASN 71 -111 ALA 48 LEU 72 -112 ALA 48 ASP 73 -113 ALA 48 LEU 222 -114 ALA 48 THR 223 -115 VAL 49 PHE 70 -116 VAL 49 ASN 71 -117 VAL 49 LEU 222 -118 VAL 49 THR 223 -119 SER 50 GLN 69 -120 SER 50 PHE 70 -121 SER 50 ASN 71 -122 ILE 51 GLY 68 -123 ILE 51 GLN 69 -124 HIS 52 LEU 67 -125 HIS 52 GLY 68 -126 VAL 53 LYS 65 -127 VAL 53 SER 66 -128 VAL 53 LEU 67 -129 LEU 54 ASN 64 -130 LEU 54 LYS 65 -131 LEU 54 SER 66 -132 GLN 55 ASN 64 -133 GLU 57 LYS 59 -134 ARG 58 ARG 60 -135 LYS 59 ALA 61 -136 ARG 60 ALA 62 -137 ARG 60 ASP 63 -138 ALA 61 ASP 63 -139 ALA 62 ASN 64 -140 LYS 65 LEU 67 -141 SER 66 GLY 68 -142 LEU 72 GLY 74 -143 ASP 73 ILE 75 -144 ILE 75 PRO 77 -145 ALA 78 ARG 80 -146 PRO 79 GLY 81 -147 ARG 80 MET 82 -148 GLY 81 PRO 83 -149 GLN 84 GLU 86 -150 ILE 85 VAL 87 -151 ILE 85 ALA 101 -152 ILE 85 LYS 102 -153 GLU 86 SER 100 -154 GLU 86 ALA 101 -155 VAL 87 VAL 99 -156 VAL 87 SER 100 -157 THR 88 HIS 98 -158 THR 88 VAL 99 -159 PHE 89 LEU 97 -160 PHE 89 HIS 98 -161 ASP 90 ILE 96 -162 ASP 90 LEU 97 -163 ILE 91 ALA 93 -164 ILE 91 ASP 94 -165 ILE 91 GLY 95 -166 ILE 91 ILE 96 -167 ILE 91 LEU 97 -168 ASP 92 ASP 94 -169 ASP 92 GLY 95 -170 ALA 93 GLY 95 -171 ASP 94 ILE 96 -172 GLY 95 LYS 115 -173 ILE 96 THR 113 -174 ILE 96 ILE 114 -175 ILE 96 LYS 115 -176 LEU 97 ILE 112 -177 LEU 97 THR 113 -178 HIS 98 LYS 111 -179 HIS 98 ILE 112 -180 HIS 98 THR 113 -181 VAL 99 GLN 110 -182 VAL 99 LYS 111 -183 SER 100 GLU 109 -184 SER 100 GLN 110 -185 ALA 101 LYS 108 -186 ALA 101 GLU 109 -187 LYS 102 LYS 104 -188 LYS 102 SER 106 -189 LYS 102 GLY 107 -190 LYS 102 LYS 108 -191 ASP 103 ASN 105 -192 ASP 103 SER 106 -193 ASP 103 GLY 107 -194 LYS 104 SER 106 -195 ASN 105 GLY 107 -196 SER 106 LYS 108 -197 ILE 114 ALA 116 -198 ILE 114 SER 117 -199 LYS 115 SER 117 -200 ALA 116 SER 118 -201 LEU 120 GLU 122 -202 LEU 120 ASP 123 -203 LEU 120 GLU 124 -204 ASN 121 ASP 123 -205 ASN 121 GLU 124 -206 GLU 122 GLU 124 -207 GLU 122 ILE 125 -208 ASP 123 ILE 125 -209 ASP 123 GLN 126 -210 GLU 124 GLN 126 -211 GLU 124 LYS 127 -212 ILE 125 LYS 127 -213 ILE 125 MET 128 -214 GLN 126 MET 128 -215 GLN 126 VAL 129 -216 GLN 126 ARG 130 -217 LYS 127 VAL 129 -218 LYS 127 ARG 130 -219 MET 128 ARG 130 -220 MET 128 ASP 131 -221 VAL 129 ASP 131 -222 VAL 129 ALA 132 -223 ARG 130 ALA 132 -224 ARG 130 GLU 133 -225 ARG 130 ALA 134 -226 ASP 131 GLU 133 -227 ASP 131 ALA 134 -228 ASP 131 ASN 135 -229 ALA 132 ALA 134 -230 ALA 132 ASN 135 -231 GLU 133 ASN 135 -232 ALA 134 ALA 136 -233 ASN 135 GLU 137 -234 ASN 135 ALA 138 -235 ALA 136 ALA 138 -236 ALA 136 ASP 139 -237 GLU 137 ASP 139 -238 GLU 137 ARG 140 -239 GLU 137 LYS 141 -240 ALA 138 ARG 140 -241 ALA 138 LYS 141 -242 ASP 139 LYS 141 -243 ASP 139 PHE 142 -244 ARG 140 PHE 142 -245 ARG 140 GLU 143 -246 LYS 141 GLU 143 -247 LYS 141 GLU 144 -248 PHE 142 GLU 144 -249 PHE 142 LEU 145 -250 GLU 143 LEU 145 -251 GLU 143 VAL 146 -252 GLU 143 GLN 147 -253 GLU 144 VAL 146 -254 GLU 144 GLN 147 -255 LEU 145 GLN 147 -256 LEU 145 THR 148 -257 VAL 146 THR 148 -258 VAL 146 ARG 149 -259 VAL 146 ASN 150 -260 GLN 147 ARG 149 -261 GLN 147 ASN 150 -262 THR 148 ASN 150 -263 THR 148 GLN 151 -264 THR 148 GLY 152 -265 ARG 149 GLN 151 -266 ARG 149 GLY 152 -267 ARG 149 ASP 153 -268 ASN 150 GLY 152 -269 ASN 150 ASP 153 -270 GLN 151 ASP 153 -271 GLN 151 HIS 154 -272 GLY 152 HIS 154 -273 GLY 152 LEU 155 -274 GLY 152 LEU 156 -275 ASP 153 LEU 155 -276 ASP 153 LEU 156 -277 ASP 153 HIS 157 -278 HIS 154 LEU 156 -279 HIS 154 HIS 157 -280 HIS 154 SER 158 -281 LEU 155 HIS 157 -282 LEU 155 SER 158 -283 LEU 155 THR 159 -284 LEU 156 SER 158 -285 LEU 156 THR 159 -286 HIS 157 THR 159 -287 HIS 157 ARG 160 -288 SER 158 ARG 160 -289 SER 158 LYS 161 -290 THR 159 LYS 161 -291 THR 159 GLN 162 -292 ARG 160 GLN 162 -293 ARG 160 VAL 163 -294 LYS 161 VAL 163 -295 LYS 161 GLU 164 -296 GLN 162 GLU 164 -297 GLN 162 GLU 165 -298 VAL 163 GLU 165 -299 VAL 163 ALA 166 -300 GLU 164 ALA 166 -301 GLU 165 GLY 167 -302 ALA 166 ASP 168 -303 ALA 166 LYS 169 -304 GLY 167 LYS 169 -305 ASP 168 LEU 170 -306 LEU 170 ALA 172 -307 LEU 170 ASP 174 -308 PRO 171 ASP 173 -309 PRO 171 ASP 174 -310 ALA 172 ASP 174 -311 ALA 172 LYS 175 -312 ASP 173 LYS 175 -313 ASP 173 THR 176 -314 ASP 174 THR 176 -315 ASP 174 ALA 177 -316 LYS 175 ALA 177 -317 LYS 175 ILE 178 -318 LYS 175 GLU 179 -319 THR 176 ILE 178 -320 THR 176 GLU 179 -321 ALA 177 GLU 179 -322 ALA 177 SER 180 -323 ALA 177 ALA 181 -324 ILE 178 SER 180 -325 ILE 178 ALA 181 -326 ILE 178 LEU 182 -327 GLU 179 ALA 181 -328 GLU 179 LEU 182 -329 SER 180 LEU 182 -330 SER 180 THR 183 -331 SER 180 ALA 184 -332 ALA 181 THR 183 -333 ALA 181 ALA 184 -334 ALA 181 LEU 185 -335 LEU 182 ALA 184 -336 LEU 182 LEU 185 -337 THR 183 LEU 185 -338 THR 183 GLU 186 -339 ALA 184 GLU 186 -340 ALA 184 THR 187 -341 LEU 185 THR 187 -342 LEU 185 ALA 188 -343 GLU 186 ALA 188 -344 GLU 186 LEU 189 -345 THR 187 LEU 189 -346 THR 187 LYS 190 -347 ALA 188 LYS 190 -348 LEU 189 GLY 191 -349 GLY 191 ASP 193 -350 GLU 192 LYS 194 -351 ASP 193 ALA 195 -352 ASP 193 ALA 196 -353 LYS 194 ALA 196 -354 LYS 194 ILE 197 -355 LYS 194 GLU 198 -356 ALA 195 ILE 197 -357 ALA 195 GLU 198 -358 ALA 196 GLU 198 -359 ALA 196 ALA 199 -360 ILE 197 ALA 199 -361 ILE 197 LYS 200 -362 GLU 198 LYS 200 -363 GLU 198 MET 201 -364 ALA 199 MET 201 -365 ALA 199 GLN 202 -366 LYS 200 GLN 202 -367 LYS 200 GLU 203 -368 LYS 200 LEU 204 -369 MET 201 GLU 203 -370 MET 201 LEU 204 -371 MET 201 ALA 205 -372 GLN 202 LEU 204 -373 GLN 202 ALA 205 -374 GLU 203 ALA 205 -375 GLU 203 GLN 206 -376 LEU 204 GLN 206 -377 LEU 204 VAL 207 -378 ALA 205 VAL 207 -379 ALA 205 SER 208 -380 GLN 206 SER 208 -381 VAL 207 GLN 209 -382 SER 208 LYS 210 -383 SER 208 LEU 211 -384 GLN 209 LEU 211 -385 GLN 209 MET 212 -386 LYS 210 MET 212 -387 LYS 210 GLU 213 -388 LEU 211 GLU 213 -389 LEU 211 ILE 214 -390 LEU 211 ALA 215 -391 MET 212 ILE 214 -392 MET 212 ALA 215 -393 GLU 213 ALA 215 - Hairpins: - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -206.978297905417 - VDW energy between peptide-group centers: -414.363835174203 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.58914 - 2 VAL 7 ASN 28 -0.63185 - 3 VAL 7 THR 29 -0.56062 - 4 THR 8 LYS 27 -0.37429 - 5 PRO 9 LYS 27 -0.42810 - 6 LEU 10 ALA 26 -0.42669 - 7 LEU 10 GLN 55 -0.46512 - 8 LEU 10 GLY 56 -0.36883 - 9 SER 11 ILE 25 -0.53400 - 10 SER 11 GLN 55 -0.87897 - 11 LEU 12 THR 23 -0.74286 - 12 LEU 12 LEU 24 -0.58908 - 13 LEU 12 LEU 54 -0.39288 - 14 GLY 13 VAL 53 -0.90965 - 15 ILE 14 MET 21 -0.30655 - 16 ILE 14 HIS 52 -0.65962 - 17 GLU 15 VAL 20 -0.42721 - 18 THR 16 GLY 18 -0.52889 - 19 THR 16 LEU 220 -0.55896 - 20 GLY 19 ARG 60 -0.50640 - 21 VAL 20 LYS 59 -0.53525 - 22 VAL 20 ARG 60 -0.91226 - 23 PRO 32 ILE 91 -0.44663 - 24 THR 33 ASP 90 -0.59585 - 25 LYS 34 PHE 89 -0.51212 - 26 HIS 35 THR 88 -0.50815 - 27 SER 36 VAL 87 -0.62086 - 28 GLN 37 ILE 85 -0.47819 - 29 GLN 37 GLU 86 -0.61426 - 30 VAL 38 GLN 84 -0.49394 - 31 VAL 38 ILE 85 -0.72916 - 32 PHE 39 GLN 84 -0.95732 - 33 PHE 39 ARG 219 -0.51804 - 34 SER 40 LEU 220 -0.35163 - 35 THR 41 ARG 80 -0.36367 - 36 THR 41 LEU 220 -0.51160 - 37 GLU 43 ASN 45 -0.57282 - 38 GLU 43 PRO 79 -0.51919 - 39 ASP 44 ALA 78 -0.40827 - 40 SER 47 ASP 73 -0.46694 - 41 SER 47 GLY 74 -0.38523 - 42 ALA 48 ASN 71 -0.33601 - 43 ALA 48 LEU 72 -0.62215 - 44 VAL 49 ASN 71 -0.47870 - 45 VAL 49 LEU 222 -0.44347 - 46 VAL 49 THR 223 -0.56266 - 47 SER 50 PHE 70 -0.39470 - 48 ILE 51 GLN 69 -0.41012 - 49 HIS 52 GLY 68 -0.51469 - 50 VAL 53 SER 66 -0.47846 - 51 LEU 54 ASN 64 -0.37583 - 52 LEU 54 LYS 65 -0.60011 - 53 GLN 55 ASN 64 -0.36369 - 54 ARG 60 ALA 62 -0.95033 - 55 ALA 61 ASP 63 -0.89885 - 56 PRO 79 GLY 81 -0.54009 - 57 GLU 86 ALA 101 -0.43334 - 58 VAL 87 SER 100 -0.41398 - 59 THR 88 VAL 99 -0.45483 - 60 PHE 89 HIS 98 -0.52726 - 61 ASP 90 LEU 97 -0.66202 - 62 ILE 91 GLY 95 -0.43068 - 63 ILE 91 ILE 96 -0.41238 - 64 ASP 92 ASP 94 -1.04418 - 65 ILE 96 ILE 114 -0.38849 - 66 LEU 97 THR 113 -0.51138 - 67 HIS 98 ILE 112 -0.50004 - 68 VAL 99 LYS 111 -0.51942 - 69 SER 100 GLN 110 -0.46950 - 70 ALA 101 GLU 109 -0.44891 - 71 LYS 102 GLY 107 -0.48293 - 72 LYS 102 LYS 108 -0.64062 - 73 ASP 103 ASN 105 -0.83840 - 74 ASP 103 SER 106 -0.56912 - 75 LYS 104 SER 106 -0.82894 - 76 LYS 115 SER 117 -0.88568 - 77 LEU 120 GLU 124 -0.34846 - 78 ASN 121 ASP 123 -1.04730 - 79 ASN 121 GLU 124 -0.53969 - 80 GLU 122 GLU 124 -1.36391 - 81 GLU 122 ILE 125 -0.39441 - 82 ASP 123 ILE 125 -0.88362 - 83 ASP 123 GLN 126 -0.40968 - 84 GLU 124 GLN 126 -1.27010 - 85 GLU 124 LYS 127 -0.60359 - 86 ILE 125 LYS 127 -1.51308 - 87 ILE 125 MET 128 -0.47616 - 88 GLN 126 MET 128 -1.07963 - 89 GLN 126 VAL 129 -0.56203 - 90 LYS 127 VAL 129 -1.45386 - 91 LYS 127 ARG 130 -0.49372 - 92 MET 128 ARG 130 -0.78701 - 93 MET 128 ASP 131 -0.35786 - 94 VAL 129 ASP 131 -0.96790 - 95 ARG 130 ALA 132 -0.65149 - 96 ARG 130 GLU 133 -0.36650 - 97 ASP 131 GLU 133 -1.41142 - 98 ASP 131 ALA 134 -0.55145 - 99 ALA 132 ALA 134 -1.12185 -100 ALA 132 ASN 135 -0.58065 -101 GLU 133 ASN 135 -1.17927 -102 ASN 135 GLU 137 -0.95923 -103 ASN 135 ALA 138 -0.41717 -104 ALA 136 ALA 138 -1.00973 -105 ALA 136 ASP 139 -0.54687 -106 GLU 137 ASP 139 -1.59289 -107 GLU 137 ARG 140 -0.58180 -108 ALA 138 ARG 140 -1.01319 -109 ALA 138 LYS 141 -0.51925 -110 ASP 139 LYS 141 -1.24683 -111 ASP 139 PHE 142 -0.39669 -112 ARG 140 PHE 142 -0.74278 -113 ARG 140 GLU 143 -0.37054 -114 LYS 141 GLU 143 -1.04664 -115 LYS 141 GLU 144 -0.43036 -116 PHE 142 GLU 144 -1.05954 -117 PHE 142 LEU 145 -0.47073 -118 GLU 143 LEU 145 -1.21672 -119 GLU 143 VAL 146 -0.52072 -120 GLU 144 VAL 146 -1.14279 -121 GLU 144 GLN 147 -0.49999 -122 LEU 145 GLN 147 -1.14144 -123 LEU 145 THR 148 -0.37686 -124 VAL 146 THR 148 -0.88712 -125 VAL 146 ARG 149 -0.42116 -126 GLN 147 ARG 149 -0.95816 -127 GLN 147 ASN 150 -0.45737 -128 THR 148 ASN 150 -1.16907 -129 THR 148 GLN 151 -0.56507 -130 ARG 149 GLN 151 -1.45640 -131 ARG 149 GLY 152 -0.63451 -132 ASN 150 GLY 152 -1.08327 -133 ASN 150 ASP 153 -0.39989 -134 GLN 151 ASP 153 -0.92229 -135 GLN 151 HIS 154 -0.41779 -136 GLY 152 HIS 154 -1.14330 -137 GLY 152 LEU 155 -0.54478 -138 ASP 153 LEU 155 -1.12285 -139 ASP 153 LEU 156 -0.49986 -140 HIS 154 LEU 156 -0.95674 -141 HIS 154 HIS 157 -0.47404 -142 LEU 155 HIS 157 -0.84050 -143 LEU 155 SER 158 -0.43610 -144 LEU 156 SER 158 -0.85512 -145 LEU 156 THR 159 -0.39830 -146 HIS 157 THR 159 -0.94115 -147 SER 158 ARG 160 -0.75577 -148 SER 158 LYS 161 -0.38946 -149 THR 159 LYS 161 -1.08239 -150 THR 159 GLN 162 -0.41878 -151 ARG 160 GLN 162 -0.97230 -152 LYS 161 VAL 163 -0.95017 -153 LYS 161 GLU 164 -0.35908 -154 GLN 162 GLU 164 -0.96176 -155 GLN 162 GLU 165 -0.43424 -156 VAL 163 GLU 165 -1.17111 -157 VAL 163 ALA 166 -0.48093 -158 GLU 164 ALA 166 -1.37797 -159 ALA 166 ASP 168 -0.79289 -160 ALA 166 LYS 169 -0.37760 -161 GLY 167 LYS 169 -0.65662 -162 PRO 171 ASP 173 -0.90408 -163 PRO 171 ASP 174 -0.40831 -164 ALA 172 ASP 174 -0.98283 -165 ALA 172 LYS 175 -0.37747 -166 ASP 173 LYS 175 -0.78342 -167 ASP 173 THR 176 -0.32699 -168 ASP 174 THR 176 -0.92652 -169 ASP 174 ALA 177 -0.35225 -170 LYS 175 ALA 177 -0.86206 -171 LYS 175 ILE 178 -0.38791 -172 THR 176 ILE 178 -0.72333 -173 THR 176 GLU 179 -0.35492 -174 ALA 177 GLU 179 -0.98913 -175 ALA 177 SER 180 -0.45557 -176 ILE 178 SER 180 -1.16232 -177 ILE 178 ALA 181 -0.62022 -178 GLU 179 ALA 181 -1.19961 -179 GLU 179 LEU 182 -0.44306 -180 SER 180 LEU 182 -1.01363 -181 SER 180 THR 183 -0.43240 -182 ALA 181 THR 183 -1.11278 -183 ALA 181 ALA 184 -0.54215 -184 LEU 182 ALA 184 -1.18248 -185 LEU 182 LEU 185 -0.48339 -186 THR 183 LEU 185 -1.00212 -187 THR 183 GLU 186 -0.38242 -188 ALA 184 GLU 186 -0.97704 -189 ALA 184 THR 187 -0.42613 -190 LEU 185 THR 187 -1.11029 -191 LEU 185 ALA 188 -0.43304 -192 GLU 186 ALA 188 -0.96299 -193 GLU 186 LEU 189 -0.31771 -194 THR 187 LEU 189 -1.00095 -195 ALA 188 LYS 190 -0.91006 -196 ASP 193 ALA 195 -0.98535 -197 ASP 193 ALA 196 -0.37239 -198 LYS 194 ALA 196 -0.98278 -199 LYS 194 ILE 197 -0.46682 -200 ALA 195 ILE 197 -1.12282 -201 ALA 195 GLU 198 -0.59246 -202 ALA 196 GLU 198 -1.29820 -203 ALA 196 ALA 199 -0.34788 -204 ILE 197 ALA 199 -0.70966 -205 ILE 197 LYS 200 -0.33529 -206 GLU 198 LYS 200 -1.03480 -207 GLU 198 MET 201 -0.44069 -208 ALA 199 MET 201 -0.92532 -209 ALA 199 GLN 202 -0.54696 -210 LYS 200 GLN 202 -1.43487 -211 LYS 200 GLU 203 -0.58393 -212 MET 201 GLU 203 -1.02215 -213 MET 201 LEU 204 -0.50375 -214 GLN 202 LEU 204 -1.07522 -215 GLN 202 ALA 205 -0.50842 -216 GLU 203 ALA 205 -1.17082 -217 GLU 203 GLN 206 -0.39892 -218 LEU 204 GLN 206 -0.88216 -219 LEU 204 VAL 207 -0.38752 -220 ALA 205 VAL 207 -0.66955 -221 SER 208 LYS 210 -0.90691 -222 SER 208 LEU 211 -0.40886 -223 GLN 209 LEU 211 -0.91816 -224 GLN 209 MET 212 -0.41577 -225 LYS 210 MET 212 -1.21967 -226 LYS 210 GLU 213 -0.45275 -227 LEU 211 GLU 213 -1.09058 -228 LEU 211 ILE 214 -0.53105 -229 MET 212 ILE 214 -1.07441 -230 MET 212 ALA 215 -0.47930 -231 GLU 213 ALA 215 -0.92115 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.58914 - 2 VAL 7 ASN 28 -0.63185 - 3 PRO 9 LYS 27 -0.42810 - 4 LEU 10 ALA 26 -0.42669 - 5 LEU 10 GLY 56 -0.36883 - 6 SER 11 ILE 25 -0.53400 - 7 SER 11 GLN 55 -0.87897 - 8 LEU 12 THR 23 -0.74286 - 9 LEU 12 LEU 54 -0.39288 - 10 GLY 13 VAL 53 -0.90965 - 11 ILE 14 MET 21 -0.30655 - 12 ILE 14 HIS 52 -0.65962 - 13 GLU 15 VAL 20 -0.42721 - 14 THR 16 GLY 18 -0.52889 - 15 THR 16 LEU 220 -0.55896 - 16 VAL 20 ARG 60 -0.91226 - 17 PRO 32 ILE 91 -0.44663 - 18 THR 33 ASP 90 -0.59585 - 19 LYS 34 PHE 89 -0.51212 - 20 HIS 35 THR 88 -0.50815 - 21 SER 36 VAL 87 -0.62086 - 22 GLN 37 GLU 86 -0.61426 - 23 VAL 38 ILE 85 -0.72916 - 24 PHE 39 GLN 84 -0.95732 - 25 PHE 39 ARG 219 -0.51804 - 26 THR 41 ARG 80 -0.36367 - 27 THR 41 LEU 220 -0.51160 - 28 GLU 43 ASN 45 -0.57282 - 29 GLU 43 PRO 79 -0.51919 - 30 ASP 44 ALA 78 -0.40827 - 31 SER 47 ASP 73 -0.46694 - 32 ALA 48 LEU 72 -0.62215 - 33 VAL 49 ASN 71 -0.47870 - 34 VAL 49 THR 223 -0.56266 - 35 SER 50 PHE 70 -0.39470 - 36 ILE 51 GLN 69 -0.41012 - 37 HIS 52 GLY 68 -0.51469 - 38 VAL 53 SER 66 -0.47846 - 39 LEU 54 LYS 65 -0.60011 - 40 GLN 55 ASN 64 -0.36369 - 41 ARG 60 ALA 62 -0.95033 - 42 ALA 61 ASP 63 -0.89885 - 43 PRO 79 GLY 81 -0.54009 - 44 GLU 86 ALA 101 -0.43334 - 45 VAL 87 SER 100 -0.41398 - 46 THR 88 VAL 99 -0.45483 - 47 PHE 89 HIS 98 -0.52726 - 48 ASP 90 LEU 97 -0.66202 - 49 ILE 91 GLY 95 -0.43068 - 50 ASP 92 ASP 94 -1.04418 - 51 ILE 96 ILE 114 -0.38849 - 52 LEU 97 THR 113 -0.51138 - 53 HIS 98 ILE 112 -0.50004 - 54 VAL 99 LYS 111 -0.51942 - 55 SER 100 GLN 110 -0.46950 - 56 ALA 101 GLU 109 -0.44891 - 57 LYS 102 LYS 108 -0.64062 - 58 ASP 103 ASN 105 -0.83840 - 59 ASP 103 SER 106 -0.56912 - 60 LYS 104 SER 106 -0.82894 - 61 LYS 115 SER 117 -0.88568 - 62 LEU 120 GLU 124 -0.34846 - 63 ASN 121 ASP 123 -1.04730 - 64 ASN 121 GLU 124 -0.53969 - 65 GLU 122 GLU 124 -1.36391 - 66 GLU 122 ILE 125 -0.39441 - 67 ASP 123 ILE 125 -0.88362 - 68 ASP 123 GLN 126 -0.40968 - 69 GLU 124 GLN 126 -1.27010 - 70 GLU 124 LYS 127 -0.60359 - 71 ILE 125 LYS 127 -1.51308 - 72 ILE 125 MET 128 -0.47616 - 73 GLN 126 MET 128 -1.07963 - 74 GLN 126 VAL 129 -0.56203 - 75 LYS 127 VAL 129 -1.45386 - 76 LYS 127 ARG 130 -0.49372 - 77 MET 128 ARG 130 -0.78701 - 78 MET 128 ASP 131 -0.35786 - 79 VAL 129 ASP 131 -0.96790 - 80 ARG 130 ALA 132 -0.65149 - 81 ARG 130 GLU 133 -0.36650 - 82 ASP 131 GLU 133 -1.41142 - 83 ASP 131 ALA 134 -0.55145 - 84 ALA 132 ALA 134 -1.12185 - 85 ALA 132 ASN 135 -0.58065 - 86 GLU 133 ASN 135 -1.17927 - 87 ASN 135 GLU 137 -0.95923 - 88 ASN 135 ALA 138 -0.41717 - 89 ALA 136 ALA 138 -1.00973 - 90 ALA 136 ASP 139 -0.54687 - 91 GLU 137 ASP 139 -1.59289 - 92 GLU 137 ARG 140 -0.58180 - 93 ALA 138 ARG 140 -1.01319 - 94 ALA 138 LYS 141 -0.51925 - 95 ASP 139 LYS 141 -1.24683 - 96 ASP 139 PHE 142 -0.39669 - 97 ARG 140 PHE 142 -0.74278 - 98 ARG 140 GLU 143 -0.37054 - 99 LYS 141 GLU 143 -1.04664 -100 LYS 141 GLU 144 -0.43036 -101 PHE 142 GLU 144 -1.05954 -102 PHE 142 LEU 145 -0.47073 -103 GLU 143 LEU 145 -1.21672 -104 GLU 143 VAL 146 -0.52072 -105 GLU 144 VAL 146 -1.14279 -106 GLU 144 GLN 147 -0.49999 -107 LEU 145 GLN 147 -1.14144 -108 LEU 145 THR 148 -0.37686 -109 VAL 146 THR 148 -0.88712 -110 VAL 146 ARG 149 -0.42116 -111 GLN 147 ARG 149 -0.95816 -112 GLN 147 ASN 150 -0.45737 -113 THR 148 ASN 150 -1.16907 -114 THR 148 GLN 151 -0.56507 -115 ARG 149 GLN 151 -1.45640 -116 ARG 149 GLY 152 -0.63451 -117 ASN 150 GLY 152 -1.08327 -118 ASN 150 ASP 153 -0.39989 -119 GLN 151 ASP 153 -0.92229 -120 GLN 151 HIS 154 -0.41779 -121 GLY 152 HIS 154 -1.14330 -122 GLY 152 LEU 155 -0.54478 -123 ASP 153 LEU 155 -1.12285 -124 ASP 153 LEU 156 -0.49986 -125 HIS 154 LEU 156 -0.95674 -126 HIS 154 HIS 157 -0.47404 -127 LEU 155 HIS 157 -0.84050 -128 LEU 155 SER 158 -0.43610 -129 LEU 156 SER 158 -0.85512 -130 LEU 156 THR 159 -0.39830 -131 HIS 157 THR 159 -0.94115 -132 SER 158 ARG 160 -0.75577 -133 SER 158 LYS 161 -0.38946 -134 THR 159 LYS 161 -1.08239 -135 THR 159 GLN 162 -0.41878 -136 ARG 160 GLN 162 -0.97230 -137 LYS 161 VAL 163 -0.95017 -138 LYS 161 GLU 164 -0.35908 -139 GLN 162 GLU 164 -0.96176 -140 GLN 162 GLU 165 -0.43424 -141 VAL 163 GLU 165 -1.17111 -142 VAL 163 ALA 166 -0.48093 -143 GLU 164 ALA 166 -1.37797 -144 ALA 166 ASP 168 -0.79289 -145 ALA 166 LYS 169 -0.37760 -146 GLY 167 LYS 169 -0.65662 -147 PRO 171 ASP 173 -0.90408 -148 PRO 171 ASP 174 -0.40831 -149 ALA 172 ASP 174 -0.98283 -150 ALA 172 LYS 175 -0.37747 -151 ASP 173 LYS 175 -0.78342 -152 ASP 173 THR 176 -0.32699 -153 ASP 174 THR 176 -0.92652 -154 ASP 174 ALA 177 -0.35225 -155 LYS 175 ALA 177 -0.86206 -156 LYS 175 ILE 178 -0.38791 -157 THR 176 ILE 178 -0.72333 -158 THR 176 GLU 179 -0.35492 -159 ALA 177 GLU 179 -0.98913 -160 ALA 177 SER 180 -0.45557 -161 ILE 178 SER 180 -1.16232 -162 ILE 178 ALA 181 -0.62022 -163 GLU 179 ALA 181 -1.19961 -164 GLU 179 LEU 182 -0.44306 -165 SER 180 LEU 182 -1.01363 -166 SER 180 THR 183 -0.43240 -167 ALA 181 THR 183 -1.11278 -168 ALA 181 ALA 184 -0.54215 -169 LEU 182 ALA 184 -1.18248 -170 LEU 182 LEU 185 -0.48339 -171 THR 183 LEU 185 -1.00212 -172 THR 183 GLU 186 -0.38242 -173 ALA 184 GLU 186 -0.97704 -174 ALA 184 THR 187 -0.42613 -175 LEU 185 THR 187 -1.11029 -176 LEU 185 ALA 188 -0.43304 -177 GLU 186 ALA 188 -0.96299 -178 GLU 186 LEU 189 -0.31771 -179 THR 187 LEU 189 -1.00095 -180 ALA 188 LYS 190 -0.91006 -181 ASP 193 ALA 195 -0.98535 -182 ASP 193 ALA 196 -0.37239 -183 LYS 194 ALA 196 -0.98278 -184 LYS 194 ILE 197 -0.46682 -185 ALA 195 ILE 197 -1.12282 -186 ALA 195 GLU 198 -0.59246 -187 ALA 196 GLU 198 -1.29820 -188 ALA 196 ALA 199 -0.34788 -189 ILE 197 ALA 199 -0.70966 -190 ILE 197 LYS 200 -0.33529 -191 GLU 198 LYS 200 -1.03480 -192 GLU 198 MET 201 -0.44069 -193 ALA 199 MET 201 -0.92532 -194 ALA 199 GLN 202 -0.54696 -195 LYS 200 GLN 202 -1.43487 -196 LYS 200 GLU 203 -0.58393 -197 MET 201 GLU 203 -1.02215 -198 MET 201 LEU 204 -0.50375 -199 GLN 202 LEU 204 -1.07522 -200 GLN 202 ALA 205 -0.50842 -201 GLU 203 ALA 205 -1.17082 -202 GLU 203 GLN 206 -0.39892 -203 LEU 204 GLN 206 -0.88216 -204 LEU 204 VAL 207 -0.38752 -205 ALA 205 VAL 207 -0.66955 -206 SER 208 LYS 210 -0.90691 -207 SER 208 LEU 211 -0.40886 -208 GLN 209 LEU 211 -0.91816 -209 GLN 209 MET 212 -0.41577 -210 LYS 210 MET 212 -1.21967 -211 LYS 210 GLU 213 -0.45275 -212 LEU 211 GLU 213 -1.09058 -213 LEU 211 ILE 214 -0.53105 -214 MET 212 ILE 214 -1.07441 -215 MET 212 ALA 215 -0.47930 -216 GLU 213 ALA 215 -0.92115 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 171 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 14 56 51 -antiparallel beta 3 31 39 91 83 -antiparallel beta 4 46 52 73 67 -antiparallel beta 5 52 55 66 63 -antiparallel beta 6 85 90 101 96 -antiparallel beta 7 95 102 114 107 - UNRES seq: - beta 9 12 28 25 - beta 10 15 57 52 - beta 32 40 92 84 - beta 47 53 74 68 - beta 53 56 67 64 - beta 86 91 102 97 - beta 96 103 115 108 - helix 122 133 - helix 136 161 - helix 172 191 - helix 194 209 - helix 210 216 - roznica 0.121742032324815 1 - roznica 0.129728276303035 1 - roznica 0.137838660201364 1 - roznica 0.146036430965365 1 - roznica 0.154284706629916 1 - roznica 0.162549478067909 1 - roznica 0.170803595169213 1 - roznica 0.179030738037082 1 - roznica 0.187225793172845 1 - roznica 0.195390302187430 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 LEU 5 THR 30 - 3 ASP 6 THR 29 - 4 ASP 6 THR 30 - 5 VAL 7 PRO 9 - 6 VAL 7 LYS 27 - 7 VAL 7 ASN 28 - 8 VAL 7 THR 29 - 9 VAL 7 THR 30 - 10 THR 8 LEU 10 - 11 THR 8 LYS 27 - 12 THR 8 ASN 28 - 13 PRO 9 LYS 27 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 ILE 25 - 29 LEU 12 VAL 53 - 30 LEU 12 LEU 54 - 31 LEU 12 GLN 55 - 32 GLY 13 MET 21 - 33 GLY 13 THR 22 - 34 GLY 13 THR 23 - 35 GLY 13 HIS 52 - 36 GLY 13 VAL 53 - 37 GLY 13 LEU 54 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 ILE 14 VAL 53 - 42 GLU 15 MET 17 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 ARG 219 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 THR 30 PRO 32 - 60 ILE 31 THR 33 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 PRO 32 ASP 92 - 66 THR 33 PHE 89 - 67 THR 33 ASP 90 - 68 LYS 34 THR 88 - 69 LYS 34 PHE 89 - 70 HIS 35 VAL 87 - 71 HIS 35 THR 88 - 72 SER 36 GLU 86 - 73 SER 36 VAL 87 - 74 GLN 37 GLN 84 - 75 GLN 37 ILE 85 - 76 GLN 37 GLU 86 - 77 GLN 37 VAL 87 - 78 VAL 38 GLN 84 - 79 VAL 38 ILE 85 - 80 VAL 38 GLU 86 - 81 PHE 39 PRO 83 - 82 PHE 39 GLN 84 - 83 PHE 39 ASN 218 - 84 PHE 39 ARG 219 - 85 PHE 39 LEU 220 - 86 SER 40 ALA 42 - 87 SER 40 ARG 80 - 88 SER 40 GLY 81 - 89 SER 40 MET 82 - 90 SER 40 PRO 83 - 91 SER 40 ARG 219 - 92 SER 40 LEU 220 - 93 THR 41 GLU 43 - 94 THR 41 ARG 80 - 95 THR 41 LEU 220 - 96 THR 41 LEU 221 - 97 ALA 42 ARG 80 - 98 GLU 43 ASN 45 - 99 GLU 43 PRO 79 -100 GLU 43 ARG 80 -101 ASP 44 GLN 46 -102 ASP 44 PRO 77 -103 ASP 44 ALA 78 -104 ASP 44 PRO 79 -105 ASN 45 SER 47 -106 ASN 45 PRO 77 -107 GLN 46 ALA 48 -108 SER 47 LEU 72 -109 SER 47 ASP 73 -110 SER 47 GLY 74 -111 SER 47 ILE 75 -112 ALA 48 ASN 71 -113 ALA 48 LEU 72 -114 ALA 48 ASP 73 -115 ALA 48 LEU 222 -116 ALA 48 THR 223 -117 VAL 49 PHE 70 -118 VAL 49 ASN 71 -119 VAL 49 LEU 222 -120 VAL 49 THR 223 -121 SER 50 GLN 69 -122 SER 50 PHE 70 -123 SER 50 ASN 71 -124 ILE 51 GLY 68 -125 ILE 51 GLN 69 -126 HIS 52 SER 66 -127 HIS 52 LEU 67 -128 HIS 52 GLY 68 -129 VAL 53 LYS 65 -130 VAL 53 SER 66 -131 VAL 53 LEU 67 -132 LEU 54 ASN 64 -133 LEU 54 LYS 65 -134 LEU 54 SER 66 -135 GLN 55 ASN 64 -136 GLU 57 LYS 59 -137 ARG 58 ARG 60 -138 LYS 59 ALA 61 -139 ARG 60 ALA 62 -140 ARG 60 ASP 63 -141 ALA 61 ASP 63 -142 ALA 62 ASN 64 -143 LYS 65 LEU 67 -144 SER 66 GLY 68 -145 LEU 72 GLY 74 -146 ASP 73 ILE 75 -147 ILE 75 PRO 77 -148 ALA 78 ARG 80 -149 PRO 79 GLY 81 -150 ARG 80 MET 82 -151 GLY 81 PRO 83 -152 GLN 84 GLU 86 -153 ILE 85 VAL 87 -154 ILE 85 ALA 101 -155 GLU 86 SER 100 -156 GLU 86 ALA 101 -157 VAL 87 VAL 99 -158 VAL 87 SER 100 -159 THR 88 HIS 98 -160 THR 88 VAL 99 -161 PHE 89 LEU 97 -162 PHE 89 HIS 98 -163 ASP 90 ILE 96 -164 ASP 90 LEU 97 -165 ILE 91 ALA 93 -166 ILE 91 ASP 94 -167 ILE 91 GLY 95 -168 ILE 91 ILE 96 -169 ILE 91 LEU 97 -170 ASP 92 ASP 94 -171 ASP 92 GLY 95 -172 ALA 93 GLY 95 -173 ASP 94 ILE 96 -174 GLY 95 LYS 115 -175 ILE 96 THR 113 -176 ILE 96 ILE 114 -177 ILE 96 LYS 115 -178 LEU 97 ILE 112 -179 LEU 97 THR 113 -180 HIS 98 LYS 111 -181 HIS 98 ILE 112 -182 HIS 98 THR 113 -183 VAL 99 GLN 110 -184 VAL 99 LYS 111 -185 SER 100 GLU 109 -186 SER 100 GLN 110 -187 ALA 101 LYS 108 -188 ALA 101 GLU 109 -189 LYS 102 LYS 104 -190 LYS 102 SER 106 -191 LYS 102 GLY 107 -192 LYS 102 LYS 108 -193 ASP 103 ASN 105 -194 ASP 103 SER 106 -195 ASP 103 GLY 107 -196 LYS 104 SER 106 -197 ASN 105 GLY 107 -198 SER 106 LYS 108 -199 ILE 114 ALA 116 -200 ILE 114 SER 117 -201 LYS 115 SER 117 -202 ALA 116 SER 118 -203 LEU 120 GLU 122 -204 LEU 120 ASP 123 -205 LEU 120 GLU 124 -206 ASN 121 ASP 123 -207 ASN 121 GLU 124 -208 GLU 122 GLU 124 -209 GLU 122 ILE 125 -210 ASP 123 ILE 125 -211 ASP 123 GLN 126 -212 GLU 124 GLN 126 -213 GLU 124 LYS 127 -214 ILE 125 LYS 127 -215 ILE 125 MET 128 -216 ILE 125 VAL 129 -217 GLN 126 MET 128 -218 GLN 126 VAL 129 -219 GLN 126 ARG 130 -220 LYS 127 VAL 129 -221 LYS 127 ARG 130 -222 MET 128 ARG 130 -223 MET 128 ASP 131 -224 VAL 129 ASP 131 -225 VAL 129 ALA 132 -226 ARG 130 ALA 132 -227 ARG 130 GLU 133 -228 ASP 131 GLU 133 -229 ASP 131 ALA 134 -230 ASP 131 ASN 135 -231 ALA 132 ALA 134 -232 ALA 132 ASN 135 -233 GLU 133 ASN 135 -234 ALA 134 ALA 136 -235 ASN 135 GLU 137 -236 ASN 135 ALA 138 -237 ALA 136 ALA 138 -238 ALA 136 ASP 139 -239 ALA 136 ARG 140 -240 GLU 137 ASP 139 -241 GLU 137 ARG 140 -242 GLU 137 LYS 141 -243 ALA 138 ARG 140 -244 ALA 138 LYS 141 -245 ASP 139 LYS 141 -246 ASP 139 PHE 142 -247 ARG 140 PHE 142 -248 ARG 140 GLU 143 -249 LYS 141 GLU 143 -250 LYS 141 GLU 144 -251 PHE 142 GLU 144 -252 PHE 142 LEU 145 -253 GLU 143 LEU 145 -254 GLU 143 VAL 146 -255 GLU 143 GLN 147 -256 GLU 144 VAL 146 -257 GLU 144 GLN 147 -258 LEU 145 GLN 147 -259 LEU 145 THR 148 -260 VAL 146 THR 148 -261 VAL 146 ARG 149 -262 VAL 146 ASN 150 -263 GLN 147 ARG 149 -264 GLN 147 ASN 150 -265 THR 148 ASN 150 -266 THR 148 GLN 151 -267 THR 148 GLY 152 -268 ARG 149 GLN 151 -269 ARG 149 GLY 152 -270 ARG 149 ASP 153 -271 ASN 150 GLY 152 -272 ASN 150 ASP 153 -273 GLN 151 ASP 153 -274 GLN 151 HIS 154 -275 GLY 152 HIS 154 -276 GLY 152 LEU 155 -277 GLY 152 LEU 156 -278 ASP 153 LEU 155 -279 ASP 153 LEU 156 -280 ASP 153 HIS 157 -281 HIS 154 LEU 156 -282 HIS 154 HIS 157 -283 HIS 154 SER 158 -284 LEU 155 HIS 157 -285 LEU 155 SER 158 -286 LEU 155 THR 159 -287 LEU 156 SER 158 -288 LEU 156 THR 159 -289 HIS 157 THR 159 -290 HIS 157 ARG 160 -291 SER 158 ARG 160 -292 SER 158 LYS 161 -293 SER 158 GLN 162 -294 THR 159 LYS 161 -295 THR 159 GLN 162 -296 ARG 160 GLN 162 -297 ARG 160 VAL 163 -298 LYS 161 VAL 163 -299 LYS 161 GLU 164 -300 GLN 162 GLU 164 -301 GLN 162 GLU 165 -302 VAL 163 GLU 165 -303 VAL 163 ALA 166 -304 GLU 164 ALA 166 -305 GLU 165 GLY 167 -306 ALA 166 ASP 168 -307 ALA 166 LYS 169 -308 GLY 167 LYS 169 -309 ASP 168 LEU 170 -310 LEU 170 ALA 172 -311 LEU 170 ASP 174 -312 PRO 171 ASP 173 -313 PRO 171 ASP 174 -314 ALA 172 ASP 174 -315 ALA 172 LYS 175 -316 ASP 173 LYS 175 -317 ASP 173 THR 176 -318 ASP 174 THR 176 -319 ASP 174 ALA 177 -320 LYS 175 ALA 177 -321 LYS 175 ILE 178 -322 LYS 175 GLU 179 -323 THR 176 ILE 178 -324 THR 176 GLU 179 -325 ALA 177 GLU 179 -326 ALA 177 SER 180 -327 ALA 177 ALA 181 -328 ILE 178 SER 180 -329 ILE 178 ALA 181 -330 ILE 178 LEU 182 -331 GLU 179 ALA 181 -332 GLU 179 LEU 182 -333 SER 180 LEU 182 -334 SER 180 THR 183 -335 ALA 181 THR 183 -336 ALA 181 ALA 184 -337 ALA 181 LEU 185 -338 LEU 182 ALA 184 -339 LEU 182 LEU 185 -340 THR 183 LEU 185 -341 THR 183 GLU 186 -342 ALA 184 GLU 186 -343 ALA 184 THR 187 -344 LEU 185 THR 187 -345 LEU 185 ALA 188 -346 GLU 186 ALA 188 -347 GLU 186 LEU 189 -348 THR 187 LEU 189 -349 THR 187 LYS 190 -350 ALA 188 LYS 190 -351 LEU 189 GLY 191 -352 GLY 191 ASP 193 -353 GLU 192 LYS 194 -354 ASP 193 ALA 195 -355 ASP 193 ALA 196 -356 LYS 194 ALA 196 -357 LYS 194 ILE 197 -358 LYS 194 GLU 198 -359 ALA 195 ILE 197 -360 ALA 195 GLU 198 -361 ALA 196 GLU 198 -362 ALA 196 ALA 199 -363 ILE 197 ALA 199 -364 ILE 197 LYS 200 -365 GLU 198 LYS 200 -366 GLU 198 MET 201 -367 ALA 199 MET 201 -368 ALA 199 GLN 202 -369 LYS 200 GLN 202 -370 LYS 200 GLU 203 -371 LYS 200 LEU 204 -372 MET 201 GLU 203 -373 MET 201 LEU 204 -374 MET 201 ALA 205 -375 GLN 202 LEU 204 -376 GLN 202 ALA 205 -377 GLU 203 ALA 205 -378 GLU 203 GLN 206 -379 LEU 204 GLN 206 -380 LEU 204 VAL 207 -381 ALA 205 VAL 207 -382 ALA 205 SER 208 -383 GLN 206 SER 208 -384 VAL 207 GLN 209 -385 SER 208 LYS 210 -386 SER 208 LEU 211 -387 GLN 209 LEU 211 -388 GLN 209 MET 212 -389 LYS 210 MET 212 -390 LYS 210 GLU 213 -391 LYS 210 ILE 214 -392 LEU 211 GLU 213 -393 LEU 211 ILE 214 -394 LEU 211 ALA 215 -395 MET 212 ILE 214 -396 MET 212 ALA 215 -397 GLU 213 ALA 215 - Hairpins: - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -207.868546350577 - VDW energy between peptide-group centers: -401.143684926476 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.64155 - 2 VAL 7 ASN 28 -0.63806 - 3 VAL 7 THR 29 -0.55310 - 4 THR 8 LYS 27 -0.36654 - 5 PRO 9 LYS 27 -0.42057 - 6 LEU 10 ALA 26 -0.42433 - 7 LEU 10 GLN 55 -0.50416 - 8 LEU 10 GLY 56 -0.39925 - 9 SER 11 ILE 25 -0.53020 - 10 SER 11 GLN 55 -1.07083 - 11 LEU 12 THR 23 -0.74621 - 12 LEU 12 LEU 24 -0.62602 - 13 LEU 12 LEU 54 -0.35045 - 14 GLY 13 VAL 53 -0.97556 - 15 ILE 14 ILE 51 -0.37397 - 16 ILE 14 HIS 52 -0.78066 - 17 GLU 15 GLY 19 -0.31397 - 18 GLU 15 VAL 20 -0.47081 - 19 THR 16 GLY 18 -0.59970 - 20 THR 16 LEU 220 -0.56825 - 21 GLY 19 ARG 60 -0.50129 - 22 VAL 20 LYS 59 -0.53621 - 23 VAL 20 ARG 60 -0.87662 - 24 ALA 26 ASN 28 -0.51220 - 25 PRO 32 ILE 91 -0.44099 - 26 THR 33 ASP 90 -0.61227 - 27 LYS 34 PHE 89 -0.50699 - 28 HIS 35 THR 88 -0.49564 - 29 SER 36 VAL 87 -0.65107 - 30 GLN 37 ILE 85 -0.51523 - 31 GLN 37 GLU 86 -0.52915 - 32 VAL 38 GLN 84 -0.52104 - 33 VAL 38 ILE 85 -0.45617 - 34 PHE 39 GLN 84 -0.89515 - 35 PHE 39 ARG 219 -0.54120 - 36 THR 41 ARG 80 -0.35771 - 37 THR 41 LEU 220 -0.43783 - 38 GLU 43 ASN 45 -0.53632 - 39 GLU 43 PRO 79 -0.68090 - 40 ASP 44 ALA 78 -0.39157 - 41 SER 47 ASP 73 -0.46291 - 42 SER 47 GLY 74 -0.42942 - 43 ALA 48 ASN 71 -0.39370 - 44 ALA 48 LEU 72 -0.59451 - 45 VAL 49 ASN 71 -0.44119 - 46 VAL 49 LEU 222 -0.43732 - 47 VAL 49 THR 223 -0.71621 - 48 SER 50 PHE 70 -0.37995 - 49 ILE 51 GLN 69 -0.40975 - 50 HIS 52 GLY 68 -0.52729 - 51 VAL 53 SER 66 -0.49182 - 52 LEU 54 ASN 64 -0.39166 - 53 LEU 54 LYS 65 -0.61875 - 54 GLN 55 ASN 64 -0.31829 - 55 ARG 60 ALA 62 -1.00160 - 56 ALA 61 ASP 63 -0.92373 - 57 PRO 79 GLY 81 -0.54793 - 58 GLU 86 ALA 101 -0.41608 - 59 VAL 87 SER 100 -0.38311 - 60 THR 88 VAL 99 -0.45847 - 61 PHE 89 HIS 98 -0.52731 - 62 ASP 90 LEU 97 -0.66420 - 63 ILE 91 GLY 95 -0.43797 - 64 ILE 91 ILE 96 -0.42130 - 65 ASP 92 ASP 94 -1.07245 - 66 ILE 96 ILE 114 -0.38283 - 67 LEU 97 THR 113 -0.51113 - 68 HIS 98 ILE 112 -0.51169 - 69 VAL 99 LYS 111 -0.51678 - 70 SER 100 GLN 110 -0.47071 - 71 ALA 101 GLU 109 -0.44815 - 72 LYS 102 GLY 107 -0.57087 - 73 LYS 102 LYS 108 -0.72149 - 74 ASP 103 ASN 105 -0.94565 - 75 ASP 103 SER 106 -0.60544 - 76 LYS 104 SER 106 -0.74665 - 77 LYS 115 SER 117 -0.92455 - 78 LEU 120 GLU 124 -0.37330 - 79 ASN 121 ASP 123 -1.13474 - 80 ASN 121 GLU 124 -0.63134 - 81 GLU 122 GLU 124 -1.62927 - 82 GLU 122 ILE 125 -0.38750 - 83 ASP 123 ILE 125 -0.72924 - 84 ASP 123 GLN 126 -0.34932 - 85 GLU 124 GLN 126 -1.20422 - 86 GLU 124 LYS 127 -0.61093 - 87 ILE 125 LYS 127 -1.65215 - 88 ILE 125 MET 128 -0.50772 - 89 GLN 126 MET 128 -1.19129 - 90 GLN 126 VAL 129 -0.65568 - 91 LYS 127 VAL 129 -1.42101 - 92 LYS 127 ARG 130 -0.49769 - 93 MET 128 ARG 130 -0.74565 - 94 MET 128 ASP 131 -0.35092 - 95 VAL 129 ASP 131 -0.97280 - 96 ARG 130 ALA 132 -0.51856 - 97 ARG 130 GLU 133 -0.30028 - 98 ASP 131 GLU 133 -1.37581 - 99 ASP 131 ALA 134 -0.53613 -100 ALA 132 ALA 134 -1.12766 -101 ALA 132 ASN 135 -0.64499 -102 GLU 133 ASN 135 -1.44974 -103 ASN 135 GLU 137 -0.95625 -104 ASN 135 ALA 138 -0.41264 -105 ALA 136 ALA 138 -1.01532 -106 ALA 136 ASP 139 -0.60089 -107 GLU 137 ASP 139 -1.92140 -108 GLU 137 ARG 140 -0.67189 -109 ALA 138 ARG 140 -0.96126 -110 ALA 138 LYS 141 -0.53226 -111 ASP 139 LYS 141 -1.24695 -112 ASP 139 PHE 142 -0.32928 -113 ARG 140 PHE 142 -0.58920 -114 ARG 140 GLU 143 -0.34555 -115 LYS 141 GLU 143 -1.10768 -116 LYS 141 GLU 144 -0.43442 -117 PHE 142 GLU 144 -1.02198 -118 PHE 142 LEU 145 -0.50761 -119 GLU 143 LEU 145 -1.40618 -120 GLU 143 VAL 146 -0.56255 -121 GLU 144 VAL 146 -1.05040 -122 GLU 144 GLN 147 -0.48743 -123 LEU 145 GLN 147 -1.17090 -124 LEU 145 THR 148 -0.30541 -125 VAL 146 THR 148 -0.73278 -126 VAL 146 ARG 149 -0.38007 -127 GLN 147 ARG 149 -0.96460 -128 GLN 147 ASN 150 -0.47162 -129 THR 148 ASN 150 -1.20108 -130 THR 148 GLN 151 -0.63471 -131 ARG 149 GLN 151 -1.84536 -132 ARG 149 GLY 152 -0.74384 -133 ASN 150 GLY 152 -1.02135 -134 ASN 150 ASP 153 -0.37278 -135 GLN 151 ASP 153 -0.87364 -136 GLN 151 HIS 154 -0.39795 -137 GLY 152 HIS 154 -1.13359 -138 GLY 152 LEU 155 -0.55232 -139 ASP 153 LEU 155 -1.12141 -140 ASP 153 LEU 156 -0.49789 -141 HIS 154 LEU 156 -0.91383 -142 HIS 154 HIS 157 -0.46325 -143 LEU 155 HIS 157 -0.81001 -144 LEU 155 SER 158 -0.44174 -145 LEU 156 SER 158 -0.87381 -146 LEU 156 THR 159 -0.43932 -147 HIS 157 THR 159 -0.95766 -148 SER 158 ARG 160 -0.62804 -149 SER 158 LYS 161 -0.35996 -150 THR 159 LYS 161 -1.04747 -151 THR 159 GLN 162 -0.39612 -152 ARG 160 GLN 162 -0.86112 -153 LYS 161 VAL 163 -1.00368 -154 LYS 161 GLU 164 -0.32629 -155 GLN 162 GLU 164 -0.79588 -156 GLN 162 GLU 165 -0.37705 -157 VAL 163 GLU 165 -1.19535 -158 VAL 163 ALA 166 -0.51186 -159 GLU 164 ALA 166 -1.75388 -160 ALA 166 ASP 168 -0.81366 -161 ALA 166 LYS 169 -0.38973 -162 GLY 167 LYS 169 -0.65157 -163 PRO 171 ASP 173 -0.93329 -164 PRO 171 ASP 174 -0.42342 -165 ALA 172 ASP 174 -0.97689 -166 ALA 172 LYS 175 -0.37116 -167 ASP 173 LYS 175 -0.74243 -168 ASP 173 THR 176 -0.31506 -169 ASP 174 THR 176 -0.92276 -170 ASP 174 ALA 177 -0.32132 -171 LYS 175 ALA 177 -0.78833 -172 LYS 175 ILE 178 -0.37436 -173 THR 176 ILE 178 -0.72863 -174 THR 176 GLU 179 -0.36967 -175 ALA 177 GLU 179 -1.03840 -176 ALA 177 SER 180 -0.48710 -177 ILE 178 SER 180 -1.18178 -178 ILE 178 ALA 181 -0.63795 -179 GLU 179 ALA 181 -1.14941 -180 GLU 179 LEU 182 -0.43122 -181 SER 180 LEU 182 -1.00999 -182 SER 180 THR 183 -0.42852 -183 ALA 181 THR 183 -1.10473 -184 ALA 181 ALA 184 -0.53529 -185 LEU 182 ALA 184 -1.16006 -186 LEU 182 LEU 185 -0.48584 -187 THR 183 LEU 185 -1.01132 -188 THR 183 GLU 186 -0.38621 -189 ALA 184 GLU 186 -0.96964 -190 ALA 184 THR 187 -0.43016 -191 LEU 185 THR 187 -1.09318 -192 LEU 185 ALA 188 -0.42723 -193 GLU 186 ALA 188 -0.93004 -194 GLU 186 LEU 189 -0.32384 -195 THR 187 LEU 189 -1.03643 -196 ALA 188 LYS 190 -0.91439 -197 ASP 193 ALA 195 -1.00829 -198 ASP 193 ALA 196 -0.36917 -199 LYS 194 ALA 196 -0.93284 -200 LYS 194 ILE 197 -0.47264 -201 ALA 195 ILE 197 -1.15563 -202 ALA 195 GLU 198 -0.62938 -203 ALA 196 GLU 198 -1.32290 -204 ALA 196 ALA 199 -0.33002 -205 ILE 197 ALA 199 -0.64471 -206 ILE 197 LYS 200 -0.30935 -207 GLU 198 LYS 200 -0.94814 -208 GLU 198 MET 201 -0.42181 -209 ALA 199 MET 201 -0.92032 -210 ALA 199 GLN 202 -0.58754 -211 LYS 200 GLN 202 -1.57644 -212 LYS 200 GLU 203 -0.63381 -213 MET 201 GLU 203 -0.98183 -214 MET 201 LEU 204 -0.48610 -215 GLN 202 LEU 204 -1.02230 -216 GLN 202 ALA 205 -0.50996 -217 GLU 203 ALA 205 -1.16508 -218 GLU 203 GLN 206 -0.40519 -219 LEU 204 GLN 206 -0.90313 -220 LEU 204 VAL 207 -0.39644 -221 ALA 205 VAL 207 -0.65075 -222 SER 208 LYS 210 -0.88621 -223 SER 208 LEU 211 -0.38757 -224 GLN 209 LEU 211 -0.86334 -225 GLN 209 MET 212 -0.40537 -226 LYS 210 MET 212 -1.25959 -227 LYS 210 GLU 213 -0.46989 -228 LEU 211 GLU 213 -1.12087 -229 LEU 211 ILE 214 -0.55344 -230 MET 212 ILE 214 -1.09242 -231 MET 212 ALA 215 -0.47571 -232 GLU 213 ALA 215 -0.88818 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.64155 - 2 VAL 7 ASN 28 -0.63806 - 3 PRO 9 LYS 27 -0.42057 - 4 LEU 10 ALA 26 -0.42433 - 5 LEU 10 GLY 56 -0.39925 - 6 SER 11 ILE 25 -0.53020 - 7 SER 11 GLN 55 -1.07083 - 8 LEU 12 THR 23 -0.74621 - 9 LEU 12 LEU 54 -0.35045 - 10 GLY 13 VAL 53 -0.97556 - 11 ILE 14 HIS 52 -0.78066 - 12 GLU 15 VAL 20 -0.47081 - 13 THR 16 GLY 18 -0.59970 - 14 THR 16 LEU 220 -0.56825 - 15 VAL 20 ARG 60 -0.87662 - 16 ALA 26 ASN 28 -0.51220 - 17 PRO 32 ILE 91 -0.44099 - 18 THR 33 ASP 90 -0.61227 - 19 LYS 34 PHE 89 -0.50699 - 20 HIS 35 THR 88 -0.49564 - 21 SER 36 VAL 87 -0.65107 - 22 GLN 37 GLU 86 -0.52915 - 23 VAL 38 ILE 85 -0.45617 - 24 PHE 39 GLN 84 -0.89515 - 25 PHE 39 ARG 219 -0.54120 - 26 THR 41 ARG 80 -0.35771 - 27 THR 41 LEU 220 -0.43783 - 28 GLU 43 ASN 45 -0.53632 - 29 GLU 43 PRO 79 -0.68090 - 30 ASP 44 ALA 78 -0.39157 - 31 SER 47 ASP 73 -0.46291 - 32 ALA 48 LEU 72 -0.59451 - 33 VAL 49 ASN 71 -0.44119 - 34 VAL 49 THR 223 -0.71621 - 35 SER 50 PHE 70 -0.37995 - 36 ILE 51 GLN 69 -0.40975 - 37 HIS 52 GLY 68 -0.52729 - 38 VAL 53 SER 66 -0.49182 - 39 LEU 54 LYS 65 -0.61875 - 40 GLN 55 ASN 64 -0.31829 - 41 ARG 60 ALA 62 -1.00160 - 42 ALA 61 ASP 63 -0.92373 - 43 PRO 79 GLY 81 -0.54793 - 44 GLU 86 ALA 101 -0.41608 - 45 VAL 87 SER 100 -0.38311 - 46 THR 88 VAL 99 -0.45847 - 47 PHE 89 HIS 98 -0.52731 - 48 ASP 90 LEU 97 -0.66420 - 49 ILE 91 GLY 95 -0.43797 - 50 ASP 92 ASP 94 -1.07245 - 51 ILE 96 ILE 114 -0.38283 - 52 LEU 97 THR 113 -0.51113 - 53 HIS 98 ILE 112 -0.51169 - 54 VAL 99 LYS 111 -0.51678 - 55 SER 100 GLN 110 -0.47071 - 56 ALA 101 GLU 109 -0.44815 - 57 LYS 102 LYS 108 -0.72149 - 58 ASP 103 ASN 105 -0.94565 - 59 ASP 103 SER 106 -0.60544 - 60 LYS 104 SER 106 -0.74665 - 61 LYS 115 SER 117 -0.92455 - 62 LEU 120 GLU 124 -0.37330 - 63 ASN 121 ASP 123 -1.13474 - 64 ASN 121 GLU 124 -0.63134 - 65 GLU 122 GLU 124 -1.62927 - 66 GLU 122 ILE 125 -0.38750 - 67 ASP 123 ILE 125 -0.72924 - 68 ASP 123 GLN 126 -0.34932 - 69 GLU 124 GLN 126 -1.20422 - 70 GLU 124 LYS 127 -0.61093 - 71 ILE 125 LYS 127 -1.65215 - 72 ILE 125 MET 128 -0.50772 - 73 GLN 126 MET 128 -1.19129 - 74 GLN 126 VAL 129 -0.65568 - 75 LYS 127 VAL 129 -1.42101 - 76 LYS 127 ARG 130 -0.49769 - 77 MET 128 ARG 130 -0.74565 - 78 MET 128 ASP 131 -0.35092 - 79 VAL 129 ASP 131 -0.97280 - 80 ARG 130 ALA 132 -0.51856 - 81 ARG 130 GLU 133 -0.30028 - 82 ASP 131 GLU 133 -1.37581 - 83 ASP 131 ALA 134 -0.53613 - 84 ALA 132 ALA 134 -1.12766 - 85 ALA 132 ASN 135 -0.64499 - 86 GLU 133 ASN 135 -1.44974 - 87 ASN 135 GLU 137 -0.95625 - 88 ASN 135 ALA 138 -0.41264 - 89 ALA 136 ALA 138 -1.01532 - 90 ALA 136 ASP 139 -0.60089 - 91 GLU 137 ASP 139 -1.92140 - 92 GLU 137 ARG 140 -0.67189 - 93 ALA 138 ARG 140 -0.96126 - 94 ALA 138 LYS 141 -0.53226 - 95 ASP 139 LYS 141 -1.24695 - 96 ASP 139 PHE 142 -0.32928 - 97 ARG 140 PHE 142 -0.58920 - 98 ARG 140 GLU 143 -0.34555 - 99 LYS 141 GLU 143 -1.10768 -100 LYS 141 GLU 144 -0.43442 -101 PHE 142 GLU 144 -1.02198 -102 PHE 142 LEU 145 -0.50761 -103 GLU 143 LEU 145 -1.40618 -104 GLU 143 VAL 146 -0.56255 -105 GLU 144 VAL 146 -1.05040 -106 GLU 144 GLN 147 -0.48743 -107 LEU 145 GLN 147 -1.17090 -108 LEU 145 THR 148 -0.30541 -109 VAL 146 THR 148 -0.73278 -110 VAL 146 ARG 149 -0.38007 -111 GLN 147 ARG 149 -0.96460 -112 GLN 147 ASN 150 -0.47162 -113 THR 148 ASN 150 -1.20108 -114 THR 148 GLN 151 -0.63471 -115 ARG 149 GLN 151 -1.84536 -116 ARG 149 GLY 152 -0.74384 -117 ASN 150 GLY 152 -1.02135 -118 ASN 150 ASP 153 -0.37278 -119 GLN 151 ASP 153 -0.87364 -120 GLN 151 HIS 154 -0.39795 -121 GLY 152 HIS 154 -1.13359 -122 GLY 152 LEU 155 -0.55232 -123 ASP 153 LEU 155 -1.12141 -124 ASP 153 LEU 156 -0.49789 -125 HIS 154 LEU 156 -0.91383 -126 HIS 154 HIS 157 -0.46325 -127 LEU 155 HIS 157 -0.81001 -128 LEU 155 SER 158 -0.44174 -129 LEU 156 SER 158 -0.87381 -130 LEU 156 THR 159 -0.43932 -131 HIS 157 THR 159 -0.95766 -132 SER 158 ARG 160 -0.62804 -133 SER 158 LYS 161 -0.35996 -134 THR 159 LYS 161 -1.04747 -135 THR 159 GLN 162 -0.39612 -136 ARG 160 GLN 162 -0.86112 -137 LYS 161 VAL 163 -1.00368 -138 LYS 161 GLU 164 -0.32629 -139 GLN 162 GLU 164 -0.79588 -140 GLN 162 GLU 165 -0.37705 -141 VAL 163 GLU 165 -1.19535 -142 VAL 163 ALA 166 -0.51186 -143 GLU 164 ALA 166 -1.75388 -144 ALA 166 ASP 168 -0.81366 -145 ALA 166 LYS 169 -0.38973 -146 GLY 167 LYS 169 -0.65157 -147 PRO 171 ASP 173 -0.93329 -148 PRO 171 ASP 174 -0.42342 -149 ALA 172 ASP 174 -0.97689 -150 ALA 172 LYS 175 -0.37116 -151 ASP 173 LYS 175 -0.74243 -152 ASP 173 THR 176 -0.31506 -153 ASP 174 THR 176 -0.92276 -154 ASP 174 ALA 177 -0.32132 -155 LYS 175 ALA 177 -0.78833 -156 LYS 175 ILE 178 -0.37436 -157 THR 176 ILE 178 -0.72863 -158 THR 176 GLU 179 -0.36967 -159 ALA 177 GLU 179 -1.03840 -160 ALA 177 SER 180 -0.48710 -161 ILE 178 SER 180 -1.18178 -162 ILE 178 ALA 181 -0.63795 -163 GLU 179 ALA 181 -1.14941 -164 GLU 179 LEU 182 -0.43122 -165 SER 180 LEU 182 -1.00999 -166 SER 180 THR 183 -0.42852 -167 ALA 181 THR 183 -1.10473 -168 ALA 181 ALA 184 -0.53529 -169 LEU 182 ALA 184 -1.16006 -170 LEU 182 LEU 185 -0.48584 -171 THR 183 LEU 185 -1.01132 -172 THR 183 GLU 186 -0.38621 -173 ALA 184 GLU 186 -0.96964 -174 ALA 184 THR 187 -0.43016 -175 LEU 185 THR 187 -1.09318 -176 LEU 185 ALA 188 -0.42723 -177 GLU 186 ALA 188 -0.93004 -178 GLU 186 LEU 189 -0.32384 -179 THR 187 LEU 189 -1.03643 -180 ALA 188 LYS 190 -0.91439 -181 ASP 193 ALA 195 -1.00829 -182 ASP 193 ALA 196 -0.36917 -183 LYS 194 ALA 196 -0.93284 -184 LYS 194 ILE 197 -0.47264 -185 ALA 195 ILE 197 -1.15563 -186 ALA 195 GLU 198 -0.62938 -187 ALA 196 GLU 198 -1.32290 -188 ALA 196 ALA 199 -0.33002 -189 ILE 197 ALA 199 -0.64471 -190 ILE 197 LYS 200 -0.30935 -191 GLU 198 LYS 200 -0.94814 -192 GLU 198 MET 201 -0.42181 -193 ALA 199 MET 201 -0.92032 -194 ALA 199 GLN 202 -0.58754 -195 LYS 200 GLN 202 -1.57644 -196 LYS 200 GLU 203 -0.63381 -197 MET 201 GLU 203 -0.98183 -198 MET 201 LEU 204 -0.48610 -199 GLN 202 LEU 204 -1.02230 -200 GLN 202 ALA 205 -0.50996 -201 GLU 203 ALA 205 -1.16508 -202 GLU 203 GLN 206 -0.40519 -203 LEU 204 GLN 206 -0.90313 -204 LEU 204 VAL 207 -0.39644 -205 ALA 205 VAL 207 -0.65075 -206 SER 208 LYS 210 -0.88621 -207 SER 208 LEU 211 -0.38757 -208 GLN 209 LEU 211 -0.86334 -209 GLN 209 MET 212 -0.40537 -210 LYS 210 MET 212 -1.25959 -211 LYS 210 GLU 213 -0.46989 -212 LEU 211 GLU 213 -1.12087 -213 LEU 211 ILE 214 -0.55344 -214 MET 212 ILE 214 -1.09242 -215 MET 212 ALA 215 -0.47571 -216 GLU 213 ALA 215 -0.88818 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 171 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 14 56 51 -antiparallel beta 3 31 39 91 83 -antiparallel beta 4 46 52 73 67 -antiparallel beta 5 52 55 66 63 -antiparallel beta 6 85 90 101 96 -antiparallel beta 7 95 102 114 107 - UNRES seq: - beta 9 12 28 25 - beta 10 15 57 52 - beta 32 40 92 84 - beta 47 53 74 68 - beta 53 56 67 64 - beta 86 91 102 97 - beta 96 103 115 108 - helix 122 133 - helix 136 161 - helix 172 191 - helix 194 209 - helix 210 216 - roznica 0.203570187871541 1 - roznica 0.211723116129231 1 - roznica 0.219848531723631 1 - roznica 0.227944684510284 1 - roznica 0.236009079363000 1 - roznica 0.244038560057383 1 - roznica 0.252029575751856 1 - roznica 0.259979287905311 1 - roznica 0.267886265803892 1 - roznica 0.275749991348139 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 LEU 5 THR 30 - 3 ASP 6 THR 29 - 4 ASP 6 THR 30 - 5 VAL 7 PRO 9 - 6 VAL 7 LYS 27 - 7 VAL 7 ASN 28 - 8 VAL 7 THR 29 - 9 VAL 7 THR 30 - 10 THR 8 LEU 10 - 11 THR 8 LYS 27 - 12 THR 8 ASN 28 - 13 PRO 9 LYS 27 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 ILE 25 - 29 LEU 12 VAL 53 - 30 LEU 12 LEU 54 - 31 LEU 12 GLN 55 - 32 GLY 13 MET 21 - 33 GLY 13 THR 22 - 34 GLY 13 THR 23 - 35 GLY 13 HIS 52 - 36 GLY 13 VAL 53 - 37 GLY 13 LEU 54 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 ILE 14 VAL 53 - 42 GLU 15 MET 17 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 VAL 20 ALA 61 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 THR 30 PRO 32 - 60 ILE 31 THR 33 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 PRO 32 ASP 92 - 66 THR 33 PHE 89 - 67 THR 33 ASP 90 - 68 LYS 34 THR 88 - 69 LYS 34 PHE 89 - 70 HIS 35 VAL 87 - 71 HIS 35 THR 88 - 72 SER 36 GLU 86 - 73 SER 36 VAL 87 - 74 GLN 37 ILE 85 - 75 GLN 37 GLU 86 - 76 VAL 38 GLN 84 - 77 VAL 38 ILE 85 - 78 VAL 38 GLU 86 - 79 PHE 39 PRO 83 - 80 PHE 39 GLN 84 - 81 PHE 39 ASN 218 - 82 PHE 39 ARG 219 - 83 PHE 39 LEU 220 - 84 SER 40 ALA 42 - 85 SER 40 ARG 80 - 86 SER 40 GLY 81 - 87 SER 40 MET 82 - 88 SER 40 PRO 83 - 89 SER 40 ARG 219 - 90 SER 40 LEU 220 - 91 THR 41 GLU 43 - 92 THR 41 ARG 80 - 93 THR 41 LEU 220 - 94 THR 41 LEU 221 - 95 ALA 42 ARG 80 - 96 GLU 43 ASN 45 - 97 GLU 43 PRO 79 - 98 GLU 43 ARG 80 - 99 ASP 44 GLN 46 -100 ASP 44 PRO 77 -101 ASP 44 ALA 78 -102 ASP 44 PRO 79 -103 ASN 45 SER 47 -104 ASN 45 PRO 77 -105 GLN 46 ALA 48 -106 SER 47 LEU 72 -107 SER 47 ASP 73 -108 SER 47 GLY 74 -109 SER 47 ILE 75 -110 ALA 48 ASN 71 -111 ALA 48 LEU 72 -112 ALA 48 ASP 73 -113 ALA 48 LEU 222 -114 ALA 48 THR 223 -115 VAL 49 PHE 70 -116 VAL 49 ASN 71 -117 VAL 49 LEU 222 -118 VAL 49 THR 223 -119 SER 50 GLN 69 -120 SER 50 PHE 70 -121 SER 50 ASN 71 -122 ILE 51 GLY 68 -123 ILE 51 GLN 69 -124 HIS 52 SER 66 -125 HIS 52 LEU 67 -126 HIS 52 GLY 68 -127 HIS 52 GLN 69 -128 VAL 53 LYS 65 -129 VAL 53 SER 66 -130 VAL 53 LEU 67 -131 LEU 54 ASN 64 -132 LEU 54 LYS 65 -133 LEU 54 SER 66 -134 GLN 55 ASN 64 -135 GLU 57 LYS 59 -136 ARG 58 ARG 60 -137 LYS 59 ALA 61 -138 ARG 60 ALA 62 -139 ARG 60 ASP 63 -140 ALA 61 ASP 63 -141 ALA 62 ASN 64 -142 LYS 65 LEU 67 -143 SER 66 GLY 68 -144 LEU 72 GLY 74 -145 ASP 73 ILE 75 -146 ILE 75 PRO 77 -147 ALA 78 ARG 80 -148 PRO 79 GLY 81 -149 ARG 80 MET 82 -150 GLY 81 PRO 83 -151 GLN 84 GLU 86 -152 ILE 85 VAL 87 -153 ILE 85 ALA 101 -154 GLU 86 SER 100 -155 GLU 86 ALA 101 -156 VAL 87 VAL 99 -157 VAL 87 SER 100 -158 THR 88 HIS 98 -159 THR 88 VAL 99 -160 PHE 89 LEU 97 -161 PHE 89 HIS 98 -162 ASP 90 ILE 96 -163 ASP 90 LEU 97 -164 ILE 91 ALA 93 -165 ILE 91 ASP 94 -166 ILE 91 GLY 95 -167 ILE 91 ILE 96 -168 ILE 91 LEU 97 -169 ASP 92 ASP 94 -170 ASP 92 GLY 95 -171 ALA 93 GLY 95 -172 ASP 94 ILE 96 -173 GLY 95 LYS 115 -174 ILE 96 THR 113 -175 ILE 96 ILE 114 -176 ILE 96 LYS 115 -177 LEU 97 ILE 112 -178 LEU 97 THR 113 -179 HIS 98 LYS 111 -180 HIS 98 ILE 112 -181 HIS 98 THR 113 -182 VAL 99 GLN 110 -183 VAL 99 LYS 111 -184 SER 100 GLU 109 -185 SER 100 GLN 110 -186 ALA 101 LYS 108 -187 ALA 101 GLU 109 -188 LYS 102 LYS 104 -189 LYS 102 SER 106 -190 LYS 102 GLY 107 -191 LYS 102 LYS 108 -192 ASP 103 ASN 105 -193 ASP 103 SER 106 -194 ASP 103 GLY 107 -195 LYS 104 SER 106 -196 ASN 105 GLY 107 -197 SER 106 LYS 108 -198 ILE 114 ALA 116 -199 ILE 114 SER 117 -200 LYS 115 SER 117 -201 ALA 116 SER 118 -202 LEU 120 GLU 122 -203 LEU 120 ASP 123 -204 LEU 120 GLU 124 -205 ASN 121 ASP 123 -206 ASN 121 GLU 124 -207 GLU 122 GLU 124 -208 GLU 122 ILE 125 -209 ASP 123 ILE 125 -210 ASP 123 GLN 126 -211 GLU 124 GLN 126 -212 GLU 124 LYS 127 -213 ILE 125 LYS 127 -214 ILE 125 MET 128 -215 ILE 125 VAL 129 -216 GLN 126 MET 128 -217 GLN 126 VAL 129 -218 GLN 126 ARG 130 -219 LYS 127 VAL 129 -220 LYS 127 ARG 130 -221 MET 128 ARG 130 -222 MET 128 ASP 131 -223 VAL 129 ASP 131 -224 VAL 129 ALA 132 -225 ARG 130 ALA 132 -226 ARG 130 GLU 133 -227 ASP 131 GLU 133 -228 ASP 131 ALA 134 -229 ASP 131 ASN 135 -230 ALA 132 ALA 134 -231 ALA 132 ASN 135 -232 GLU 133 ASN 135 -233 ALA 134 ALA 136 -234 ASN 135 GLU 137 -235 ASN 135 ALA 138 -236 ALA 136 ALA 138 -237 ALA 136 ASP 139 -238 ALA 136 ARG 140 -239 GLU 137 ASP 139 -240 GLU 137 ARG 140 -241 GLU 137 LYS 141 -242 ALA 138 ARG 140 -243 ALA 138 LYS 141 -244 ASP 139 LYS 141 -245 ASP 139 PHE 142 -246 ARG 140 PHE 142 -247 ARG 140 GLU 143 -248 LYS 141 GLU 143 -249 LYS 141 GLU 144 -250 PHE 142 GLU 144 -251 PHE 142 LEU 145 -252 GLU 143 LEU 145 -253 GLU 143 VAL 146 -254 GLU 143 GLN 147 -255 GLU 144 VAL 146 -256 GLU 144 GLN 147 -257 LEU 145 GLN 147 -258 LEU 145 THR 148 -259 VAL 146 THR 148 -260 VAL 146 ARG 149 -261 VAL 146 ASN 150 -262 GLN 147 ARG 149 -263 GLN 147 ASN 150 -264 THR 148 ASN 150 -265 THR 148 GLN 151 -266 THR 148 GLY 152 -267 ARG 149 GLN 151 -268 ARG 149 GLY 152 -269 ARG 149 ASP 153 -270 ASN 150 GLY 152 -271 ASN 150 ASP 153 -272 GLN 151 ASP 153 -273 GLN 151 HIS 154 -274 GLY 152 HIS 154 -275 GLY 152 LEU 155 -276 GLY 152 LEU 156 -277 ASP 153 LEU 155 -278 ASP 153 LEU 156 -279 ASP 153 HIS 157 -280 HIS 154 LEU 156 -281 HIS 154 HIS 157 -282 HIS 154 SER 158 -283 LEU 155 HIS 157 -284 LEU 155 SER 158 -285 LEU 155 THR 159 -286 LEU 156 SER 158 -287 LEU 156 THR 159 -288 HIS 157 THR 159 -289 HIS 157 ARG 160 -290 SER 158 ARG 160 -291 SER 158 LYS 161 -292 SER 158 GLN 162 -293 THR 159 LYS 161 -294 THR 159 GLN 162 -295 ARG 160 GLN 162 -296 ARG 160 VAL 163 -297 LYS 161 VAL 163 -298 LYS 161 GLU 164 -299 GLN 162 GLU 164 -300 GLN 162 GLU 165 -301 VAL 163 GLU 165 -302 VAL 163 ALA 166 -303 GLU 164 ALA 166 -304 GLU 165 GLY 167 -305 ALA 166 ASP 168 -306 ALA 166 LYS 169 -307 GLY 167 LYS 169 -308 ASP 168 LEU 170 -309 LEU 170 ALA 172 -310 LEU 170 ASP 174 -311 PRO 171 ASP 173 -312 PRO 171 ASP 174 -313 ALA 172 ASP 174 -314 ALA 172 LYS 175 -315 ASP 173 LYS 175 -316 ASP 173 THR 176 -317 ASP 174 THR 176 -318 ASP 174 ALA 177 -319 LYS 175 ALA 177 -320 LYS 175 ILE 178 -321 LYS 175 GLU 179 -322 THR 176 ILE 178 -323 THR 176 GLU 179 -324 ALA 177 GLU 179 -325 ALA 177 SER 180 -326 ALA 177 ALA 181 -327 ILE 178 SER 180 -328 ILE 178 ALA 181 -329 ILE 178 LEU 182 -330 GLU 179 ALA 181 -331 GLU 179 LEU 182 -332 SER 180 LEU 182 -333 SER 180 THR 183 -334 ALA 181 THR 183 -335 ALA 181 ALA 184 -336 ALA 181 LEU 185 -337 LEU 182 ALA 184 -338 LEU 182 LEU 185 -339 THR 183 LEU 185 -340 THR 183 GLU 186 -341 ALA 184 GLU 186 -342 ALA 184 THR 187 -343 LEU 185 THR 187 -344 LEU 185 ALA 188 -345 GLU 186 ALA 188 -346 GLU 186 LEU 189 -347 THR 187 LEU 189 -348 THR 187 LYS 190 -349 ALA 188 LYS 190 -350 LEU 189 GLY 191 -351 GLY 191 ASP 193 -352 GLU 192 LYS 194 -353 ASP 193 ALA 195 -354 ASP 193 ALA 196 -355 LYS 194 ALA 196 -356 LYS 194 ILE 197 -357 LYS 194 GLU 198 -358 ALA 195 ILE 197 -359 ALA 195 GLU 198 -360 ALA 196 GLU 198 -361 ALA 196 ALA 199 -362 ILE 197 ALA 199 -363 ILE 197 LYS 200 -364 GLU 198 LYS 200 -365 GLU 198 MET 201 -366 ALA 199 MET 201 -367 ALA 199 GLN 202 -368 LYS 200 GLN 202 -369 LYS 200 GLU 203 -370 LYS 200 LEU 204 -371 MET 201 GLU 203 -372 MET 201 LEU 204 -373 MET 201 ALA 205 -374 GLN 202 LEU 204 -375 GLN 202 ALA 205 -376 GLU 203 ALA 205 -377 GLU 203 GLN 206 -378 LEU 204 GLN 206 -379 LEU 204 VAL 207 -380 ALA 205 VAL 207 -381 ALA 205 SER 208 -382 GLN 206 SER 208 -383 VAL 207 GLN 209 -384 SER 208 LYS 210 -385 SER 208 LEU 211 -386 GLN 209 LEU 211 -387 GLN 209 MET 212 -388 LYS 210 MET 212 -389 LYS 210 GLU 213 -390 LYS 210 ILE 214 -391 LEU 211 GLU 213 -392 LEU 211 ILE 214 -393 LEU 211 ALA 215 -394 MET 212 ILE 214 -395 MET 212 ALA 215 -396 GLU 213 ALA 215 - Hairpins: - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -209.822561016396 - VDW energy between peptide-group centers: -371.663973125221 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.68466 - 2 VAL 7 ASN 28 -0.64374 - 3 VAL 7 THR 29 -0.54857 - 4 THR 8 LYS 27 -0.35641 - 5 PRO 9 LYS 27 -0.41250 - 6 LEU 10 ALA 26 -0.42776 - 7 LEU 10 GLN 55 -0.54179 - 8 LEU 10 GLY 56 -0.43318 - 9 SER 11 ILE 25 -0.53303 - 10 SER 11 GLN 55 -1.27506 - 11 LEU 12 THR 23 -0.72279 - 12 LEU 12 LEU 24 -0.62997 - 13 LEU 12 LEU 54 -0.32984 - 14 GLY 13 VAL 53 -0.94902 - 15 ILE 14 ILE 51 -0.44423 - 16 ILE 14 HIS 52 -0.87260 - 17 GLU 15 GLY 19 -0.31697 - 18 GLU 15 VAL 20 -0.52144 - 19 THR 16 GLY 18 -0.68723 - 20 THR 16 LEU 220 -0.54631 - 21 GLY 19 ARG 60 -0.49760 - 22 VAL 20 LYS 59 -0.53696 - 23 VAL 20 ARG 60 -0.83947 - 24 ALA 26 ASN 28 -0.52330 - 25 PRO 32 ILE 91 -0.43183 - 26 THR 33 ASP 90 -0.62306 - 27 LYS 34 PHE 89 -0.49483 - 28 HIS 35 THR 88 -0.49250 - 29 SER 36 VAL 87 -0.71008 - 30 GLN 37 ILE 85 -0.37429 - 31 GLN 37 GLU 86 -0.42477 - 32 VAL 38 GLN 84 -0.50565 - 33 PHE 39 GLN 84 -0.66724 - 34 PHE 39 ARG 219 -0.58421 - 35 THR 41 ARG 80 -0.34949 - 36 THR 41 LEU 220 -0.37439 - 37 ALA 42 ARG 80 -0.33494 - 38 GLU 43 ASN 45 -0.50380 - 39 GLU 43 PRO 79 -0.90910 - 40 ASP 44 ALA 78 -0.37362 - 41 SER 47 ASP 73 -0.45768 - 42 SER 47 GLY 74 -0.45586 - 43 ALA 48 ASN 71 -0.46191 - 44 ALA 48 LEU 72 -0.57403 - 45 VAL 49 ASN 71 -0.41768 - 46 VAL 49 LEU 222 -0.40264 - 47 VAL 49 THR 223 -0.86761 - 48 SER 50 PHE 70 -0.38504 - 49 ILE 51 GLN 69 -0.41652 - 50 HIS 52 GLY 68 -0.55551 - 51 VAL 53 SER 66 -0.52970 - 52 LEU 54 ASN 64 -0.40783 - 53 LEU 54 LYS 65 -0.63863 - 54 ARG 60 ALA 62 -1.05469 - 55 ALA 61 ASP 63 -0.94533 - 56 PRO 79 GLY 81 -0.55364 - 57 GLU 86 ALA 101 -0.41706 - 58 VAL 87 SER 100 -0.33819 - 59 THR 88 VAL 99 -0.42502 - 60 PHE 89 HIS 98 -0.53170 - 61 ASP 90 LEU 97 -0.66584 - 62 ILE 91 GLY 95 -0.44656 - 63 ILE 91 ILE 96 -0.42881 - 64 ASP 92 ASP 94 -1.10692 - 65 ILE 96 ILE 114 -0.37526 - 66 LEU 97 THR 113 -0.51242 - 67 HIS 98 ILE 112 -0.52163 - 68 VAL 99 LYS 111 -0.51315 - 69 SER 100 GLN 110 -0.48022 - 70 ALA 101 GLU 109 -0.43639 - 71 LYS 102 GLY 107 -0.65857 - 72 LYS 102 LYS 108 -0.79395 - 73 ASP 103 ASN 105 -1.07191 - 74 ASP 103 SER 106 -0.58552 - 75 LYS 104 SER 106 -0.59408 - 76 LYS 115 SER 117 -0.96869 - 77 LEU 120 GLU 124 -0.40316 - 78 ASN 121 ASP 123 -1.22401 - 79 ASN 121 GLU 124 -0.75695 - 80 GLU 122 GLU 124 -2.00940 - 81 GLU 122 ILE 125 -0.38038 - 82 ASP 123 ILE 125 -0.60220 - 83 GLU 124 GLN 126 -1.09150 - 84 GLU 124 LYS 127 -0.60911 - 85 ILE 125 LYS 127 -1.79413 - 86 ILE 125 MET 128 -0.51990 - 87 GLN 126 MET 128 -1.31634 - 88 GLN 126 VAL 129 -0.76618 - 89 LYS 127 VAL 129 -1.33706 - 90 LYS 127 ARG 130 -0.49900 - 91 MET 128 ARG 130 -0.71747 - 92 MET 128 ASP 131 -0.35273 - 93 VAL 129 ASP 131 -0.98344 - 94 ASP 131 GLU 133 -1.28151 - 95 ASP 131 ALA 134 -0.50993 - 96 ALA 132 ALA 134 -1.10847 - 97 ALA 132 ASN 135 -0.72750 - 98 GLU 133 ASN 135 -1.88775 - 99 ASN 135 GLU 137 -0.91386 -100 ASN 135 ALA 138 -0.39981 -101 ALA 136 ALA 138 -1.01169 -102 ALA 136 ASP 139 -0.64969 -103 GLU 137 ASP 139 -2.38704 -104 GLU 137 ARG 140 -0.79239 -105 ALA 138 ARG 140 -0.93038 -106 ALA 138 LYS 141 -0.55054 -107 ASP 139 LYS 141 -1.24610 -108 ARG 140 GLU 143 -0.31369 -109 LYS 141 GLU 143 -1.14073 -110 LYS 141 GLU 144 -0.43620 -111 PHE 142 GLU 144 -0.97370 -112 PHE 142 LEU 145 -0.53988 -113 GLU 143 LEU 145 -1.65210 -114 GLU 143 VAL 146 -0.60714 -115 GLU 144 VAL 146 -0.94836 -116 GLU 144 GLN 147 -0.47639 -117 LEU 145 GLN 147 -1.21718 -118 VAL 146 THR 148 -0.58929 -119 VAL 146 ARG 149 -0.33342 -120 GLN 147 ARG 149 -0.93843 -121 GLN 147 ASN 150 -0.47925 -122 THR 148 ASN 150 -1.20123 -123 THR 148 GLN 151 -0.69113 -124 ARG 149 GLN 151 -2.49038 -125 ARG 149 GLY 152 -0.89350 -126 ASN 150 GLY 152 -0.96701 -127 ASN 150 ASP 153 -0.34532 -128 GLN 151 ASP 153 -0.83322 -129 GLN 151 HIS 154 -0.37820 -130 GLY 152 HIS 154 -1.15529 -131 GLY 152 LEU 155 -0.56150 -132 ASP 153 LEU 155 -1.12620 -133 ASP 153 LEU 156 -0.49498 -134 HIS 154 LEU 156 -0.87622 -135 HIS 154 HIS 157 -0.45271 -136 LEU 155 HIS 157 -0.79298 -137 LEU 155 SER 158 -0.44999 -138 LEU 156 SER 158 -0.89852 -139 LEU 156 THR 159 -0.48605 -140 HIS 157 THR 159 -0.96301 -141 SER 158 ARG 160 -0.51695 -142 SER 158 LYS 161 -0.32650 -143 THR 159 LYS 161 -0.99632 -144 THR 159 GLN 162 -0.37111 -145 ARG 160 GLN 162 -0.72075 -146 LYS 161 VAL 163 -1.05748 -147 GLN 162 GLU 164 -0.62265 -148 GLN 162 GLU 165 -0.31500 -149 VAL 163 GLU 165 -1.16953 -150 VAL 163 ALA 166 -0.53453 -151 GLU 164 ALA 166 -2.26621 -152 ALA 166 ASP 168 -0.83794 -153 ALA 166 LYS 169 -0.40692 -154 GLY 167 LYS 169 -0.66038 -155 PRO 171 ASP 173 -0.97126 -156 PRO 171 ASP 174 -0.44192 -157 ALA 172 ASP 174 -0.98035 -158 ALA 172 LYS 175 -0.36739 -159 ASP 173 LYS 175 -0.71735 -160 ASP 173 THR 176 -0.30192 -161 ASP 174 THR 176 -0.92329 -162 LYS 175 ALA 177 -0.72626 -163 LYS 175 ILE 178 -0.36591 -164 THR 176 ILE 178 -0.76251 -165 THR 176 GLU 179 -0.38995 -166 ALA 177 GLU 179 -1.08651 -167 ALA 177 SER 180 -0.52122 -168 ILE 178 SER 180 -1.20928 -169 ILE 178 ALA 181 -0.64303 -170 GLU 179 ALA 181 -1.09544 -171 GLU 179 LEU 182 -0.41949 -172 SER 180 LEU 182 -1.01013 -173 SER 180 THR 183 -0.42411 -174 ALA 181 THR 183 -1.11028 -175 ALA 181 ALA 184 -0.52927 -176 LEU 182 ALA 184 -1.13534 -177 LEU 182 LEU 185 -0.48803 -178 THR 183 LEU 185 -1.02873 -179 THR 183 GLU 186 -0.39202 -180 ALA 184 GLU 186 -0.97584 -181 ALA 184 THR 187 -0.43661 -182 LEU 185 THR 187 -1.08066 -183 LEU 185 ALA 188 -0.42056 -184 GLU 186 ALA 188 -0.89846 -185 GLU 186 LEU 189 -0.32899 -186 THR 187 LEU 189 -1.07882 -187 ALA 188 LYS 190 -0.92351 -188 ASP 193 ALA 195 -1.03133 -189 ASP 193 ALA 196 -0.36420 -190 LYS 194 ALA 196 -0.87890 -191 LYS 194 ILE 197 -0.47816 -192 ALA 195 ILE 197 -1.21222 -193 ALA 195 GLU 198 -0.67971 -194 ALA 196 GLU 198 -1.34880 -195 ALA 196 ALA 199 -0.31574 -196 ILE 197 ALA 199 -0.59979 -197 GLU 198 LYS 200 -0.84658 -198 GLU 198 MET 201 -0.40474 -199 ALA 199 MET 201 -0.96543 -200 ALA 199 GLN 202 -0.62759 -201 LYS 200 GLN 202 -1.77434 -202 LYS 200 GLU 203 -0.68298 -203 MET 201 GLU 203 -0.95213 -204 MET 201 LEU 204 -0.46323 -205 GLN 202 LEU 204 -0.98886 -206 GLN 202 ALA 205 -0.51033 -207 GLU 203 ALA 205 -1.15482 -208 GLU 203 GLN 206 -0.41266 -209 LEU 204 GLN 206 -0.93863 -210 LEU 204 VAL 207 -0.40619 -211 ALA 205 VAL 207 -0.63849 -212 SER 208 LYS 210 -0.86939 -213 SER 208 LEU 211 -0.36695 -214 GLN 209 LEU 211 -0.81460 -215 GLN 209 MET 212 -0.39386 -216 LYS 210 MET 212 -1.29460 -217 LYS 210 GLU 213 -0.48831 -218 LEU 211 GLU 213 -1.15938 -219 LEU 211 ILE 214 -0.57779 -220 MET 212 ILE 214 -1.10735 -221 MET 212 ALA 215 -0.47101 -222 GLU 213 ALA 215 -0.85225 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.68466 - 2 VAL 7 ASN 28 -0.64374 - 3 PRO 9 LYS 27 -0.41250 - 4 LEU 10 ALA 26 -0.42776 - 5 LEU 10 GLY 56 -0.43318 - 6 SER 11 ILE 25 -0.53303 - 7 SER 11 GLN 55 -1.27506 - 8 LEU 12 THR 23 -0.72279 - 9 LEU 12 LEU 54 -0.32984 - 10 GLY 13 VAL 53 -0.94902 - 11 ILE 14 HIS 52 -0.87260 - 12 GLU 15 VAL 20 -0.52144 - 13 THR 16 GLY 18 -0.68723 - 14 THR 16 LEU 220 -0.54631 - 15 VAL 20 ARG 60 -0.83947 - 16 ALA 26 ASN 28 -0.52330 - 17 PRO 32 ILE 91 -0.43183 - 18 THR 33 ASP 90 -0.62306 - 19 LYS 34 PHE 89 -0.49483 - 20 HIS 35 THR 88 -0.49250 - 21 SER 36 VAL 87 -0.71008 - 22 GLN 37 GLU 86 -0.42477 - 23 PHE 39 GLN 84 -0.66724 - 24 PHE 39 ARG 219 -0.58421 - 25 THR 41 ARG 80 -0.34949 - 26 THR 41 LEU 220 -0.37439 - 27 GLU 43 ASN 45 -0.50380 - 28 GLU 43 PRO 79 -0.90910 - 29 ASP 44 ALA 78 -0.37362 - 30 SER 47 ASP 73 -0.45768 - 31 ALA 48 LEU 72 -0.57403 - 32 VAL 49 ASN 71 -0.41768 - 33 VAL 49 THR 223 -0.86761 - 34 SER 50 PHE 70 -0.38504 - 35 ILE 51 GLN 69 -0.41652 - 36 HIS 52 GLY 68 -0.55551 - 37 VAL 53 SER 66 -0.52970 - 38 LEU 54 LYS 65 -0.63863 - 39 ARG 60 ALA 62 -1.05469 - 40 ALA 61 ASP 63 -0.94533 - 41 PRO 79 GLY 81 -0.55364 - 42 GLU 86 ALA 101 -0.41706 - 43 VAL 87 SER 100 -0.33819 - 44 THR 88 VAL 99 -0.42502 - 45 PHE 89 HIS 98 -0.53170 - 46 ASP 90 LEU 97 -0.66584 - 47 ILE 91 GLY 95 -0.44656 - 48 ASP 92 ASP 94 -1.10692 - 49 ILE 96 ILE 114 -0.37526 - 50 LEU 97 THR 113 -0.51242 - 51 HIS 98 ILE 112 -0.52163 - 52 VAL 99 LYS 111 -0.51315 - 53 SER 100 GLN 110 -0.48022 - 54 ALA 101 GLU 109 -0.43639 - 55 LYS 102 LYS 108 -0.79395 - 56 ASP 103 ASN 105 -1.07191 - 57 ASP 103 SER 106 -0.58552 - 58 LYS 104 SER 106 -0.59408 - 59 LYS 115 SER 117 -0.96869 - 60 LEU 120 GLU 124 -0.40316 - 61 ASN 121 ASP 123 -1.22401 - 62 ASN 121 GLU 124 -0.75695 - 63 GLU 122 GLU 124 -2.00940 - 64 GLU 122 ILE 125 -0.38038 - 65 ASP 123 ILE 125 -0.60220 - 66 GLU 124 GLN 126 -1.09150 - 67 GLU 124 LYS 127 -0.60911 - 68 ILE 125 LYS 127 -1.79413 - 69 ILE 125 MET 128 -0.51990 - 70 GLN 126 MET 128 -1.31634 - 71 GLN 126 VAL 129 -0.76618 - 72 LYS 127 VAL 129 -1.33706 - 73 LYS 127 ARG 130 -0.49900 - 74 MET 128 ARG 130 -0.71747 - 75 MET 128 ASP 131 -0.35273 - 76 VAL 129 ASP 131 -0.98344 - 77 ASP 131 GLU 133 -1.28151 - 78 ASP 131 ALA 134 -0.50993 - 79 ALA 132 ALA 134 -1.10847 - 80 ALA 132 ASN 135 -0.72750 - 81 GLU 133 ASN 135 -1.88775 - 82 ASN 135 GLU 137 -0.91386 - 83 ASN 135 ALA 138 -0.39981 - 84 ALA 136 ALA 138 -1.01169 - 85 ALA 136 ASP 139 -0.64969 - 86 GLU 137 ASP 139 -2.38704 - 87 GLU 137 ARG 140 -0.79239 - 88 ALA 138 ARG 140 -0.93038 - 89 ALA 138 LYS 141 -0.55054 - 90 ASP 139 LYS 141 -1.24610 - 91 ARG 140 GLU 143 -0.31369 - 92 LYS 141 GLU 143 -1.14073 - 93 LYS 141 GLU 144 -0.43620 - 94 PHE 142 GLU 144 -0.97370 - 95 PHE 142 LEU 145 -0.53988 - 96 GLU 143 LEU 145 -1.65210 - 97 GLU 143 VAL 146 -0.60714 - 98 GLU 144 VAL 146 -0.94836 - 99 GLU 144 GLN 147 -0.47639 -100 LEU 145 GLN 147 -1.21718 -101 VAL 146 THR 148 -0.58929 -102 VAL 146 ARG 149 -0.33342 -103 GLN 147 ARG 149 -0.93843 -104 GLN 147 ASN 150 -0.47925 -105 THR 148 ASN 150 -1.20123 -106 THR 148 GLN 151 -0.69113 -107 ARG 149 GLN 151 -2.49038 -108 ARG 149 GLY 152 -0.89350 -109 ASN 150 GLY 152 -0.96701 -110 ASN 150 ASP 153 -0.34532 -111 GLN 151 ASP 153 -0.83322 -112 GLN 151 HIS 154 -0.37820 -113 GLY 152 HIS 154 -1.15529 -114 GLY 152 LEU 155 -0.56150 -115 ASP 153 LEU 155 -1.12620 -116 ASP 153 LEU 156 -0.49498 -117 HIS 154 LEU 156 -0.87622 -118 HIS 154 HIS 157 -0.45271 -119 LEU 155 HIS 157 -0.79298 -120 LEU 155 SER 158 -0.44999 -121 LEU 156 SER 158 -0.89852 -122 LEU 156 THR 159 -0.48605 -123 HIS 157 THR 159 -0.96301 -124 SER 158 ARG 160 -0.51695 -125 SER 158 LYS 161 -0.32650 -126 THR 159 LYS 161 -0.99632 -127 THR 159 GLN 162 -0.37111 -128 ARG 160 GLN 162 -0.72075 -129 LYS 161 VAL 163 -1.05748 -130 GLN 162 GLU 164 -0.62265 -131 GLN 162 GLU 165 -0.31500 -132 VAL 163 GLU 165 -1.16953 -133 VAL 163 ALA 166 -0.53453 -134 GLU 164 ALA 166 -2.26621 -135 ALA 166 ASP 168 -0.83794 -136 ALA 166 LYS 169 -0.40692 -137 GLY 167 LYS 169 -0.66038 -138 PRO 171 ASP 173 -0.97126 -139 PRO 171 ASP 174 -0.44192 -140 ALA 172 ASP 174 -0.98035 -141 ALA 172 LYS 175 -0.36739 -142 ASP 173 LYS 175 -0.71735 -143 ASP 173 THR 176 -0.30192 -144 ASP 174 THR 176 -0.92329 -145 LYS 175 ALA 177 -0.72626 -146 LYS 175 ILE 178 -0.36591 -147 THR 176 ILE 178 -0.76251 -148 THR 176 GLU 179 -0.38995 -149 ALA 177 GLU 179 -1.08651 -150 ALA 177 SER 180 -0.52122 -151 ILE 178 SER 180 -1.20928 -152 ILE 178 ALA 181 -0.64303 -153 GLU 179 ALA 181 -1.09544 -154 GLU 179 LEU 182 -0.41949 -155 SER 180 LEU 182 -1.01013 -156 SER 180 THR 183 -0.42411 -157 ALA 181 THR 183 -1.11028 -158 ALA 181 ALA 184 -0.52927 -159 LEU 182 ALA 184 -1.13534 -160 LEU 182 LEU 185 -0.48803 -161 THR 183 LEU 185 -1.02873 -162 THR 183 GLU 186 -0.39202 -163 ALA 184 GLU 186 -0.97584 -164 ALA 184 THR 187 -0.43661 -165 LEU 185 THR 187 -1.08066 -166 LEU 185 ALA 188 -0.42056 -167 GLU 186 ALA 188 -0.89846 -168 GLU 186 LEU 189 -0.32899 -169 THR 187 LEU 189 -1.07882 -170 ALA 188 LYS 190 -0.92351 -171 ASP 193 ALA 195 -1.03133 -172 ASP 193 ALA 196 -0.36420 -173 LYS 194 ALA 196 -0.87890 -174 LYS 194 ILE 197 -0.47816 -175 ALA 195 ILE 197 -1.21222 -176 ALA 195 GLU 198 -0.67971 -177 ALA 196 GLU 198 -1.34880 -178 ALA 196 ALA 199 -0.31574 -179 ILE 197 ALA 199 -0.59979 -180 GLU 198 LYS 200 -0.84658 -181 GLU 198 MET 201 -0.40474 -182 ALA 199 MET 201 -0.96543 -183 ALA 199 GLN 202 -0.62759 -184 LYS 200 GLN 202 -1.77434 -185 LYS 200 GLU 203 -0.68298 -186 MET 201 GLU 203 -0.95213 -187 MET 201 LEU 204 -0.46323 -188 GLN 202 LEU 204 -0.98886 -189 GLN 202 ALA 205 -0.51033 -190 GLU 203 ALA 205 -1.15482 -191 GLU 203 GLN 206 -0.41266 -192 LEU 204 GLN 206 -0.93863 -193 LEU 204 VAL 207 -0.40619 -194 ALA 205 VAL 207 -0.63849 -195 SER 208 LYS 210 -0.86939 -196 SER 208 LEU 211 -0.36695 -197 GLN 209 LEU 211 -0.81460 -198 GLN 209 MET 212 -0.39386 -199 LYS 210 MET 212 -1.29460 -200 LYS 210 GLU 213 -0.48831 -201 LEU 211 GLU 213 -1.15938 -202 LEU 211 ILE 214 -0.57779 -203 MET 212 ILE 214 -1.10735 -204 MET 212 ALA 215 -0.47101 -205 GLU 213 ALA 215 -0.85225 -Helix 1 123 132 -Helix 2 135 142 -Helix 3 145 160 -Helix 4 171 177 -Helix 5 178 190 -Helix 6 193 200 -Helix 7 201 208 -Helix 8 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 14 56 51 -antiparallel beta 3 31 37 91 85 -antiparallel beta 4 46 52 73 67 -antiparallel beta 5 85 90 101 96 -antiparallel beta 6 95 102 114 107 - UNRES seq: - beta 9 12 28 25 - beta 10 15 57 52 - beta 32 38 92 86 - beta 47 53 74 68 - beta 86 91 102 97 - beta 96 103 115 108 - helix 124 133 - helix 136 143 - helix 146 161 - helix 172 178 - helix 179 191 - helix 194 201 - helix 202 209 - helix 210 216 - roznica 0.283599521069430 1 - roznica 0.291403381056565 1 - roznica 0.299158986705743 1 - roznica 0.306863593229636 1 - roznica 0.314514822278150 1 - roznica 0.322110954464069 1 - roznica 0.329651145698834 1 - roznica 0.337135462918021 1 - roznica 0.344564815472700 1 - roznica 0.351940839876252 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 LEU 5 THR 30 - 3 ASP 6 THR 29 - 4 ASP 6 THR 30 - 5 VAL 7 PRO 9 - 6 VAL 7 LYS 27 - 7 VAL 7 ASN 28 - 8 VAL 7 THR 29 - 9 VAL 7 THR 30 - 10 THR 8 LEU 10 - 11 THR 8 LYS 27 - 12 THR 8 ASN 28 - 13 PRO 9 LYS 27 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 ILE 25 - 29 LEU 12 VAL 53 - 30 LEU 12 LEU 54 - 31 LEU 12 GLN 55 - 32 GLY 13 MET 21 - 33 GLY 13 THR 22 - 34 GLY 13 THR 23 - 35 GLY 13 HIS 52 - 36 GLY 13 VAL 53 - 37 GLY 13 LEU 54 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 ILE 14 VAL 53 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 THR 16 GLY 18 - 46 THR 16 GLY 19 - 47 THR 16 LEU 220 - 48 THR 16 LEU 221 - 49 MET 17 GLY 19 - 50 GLY 19 LYS 59 - 51 GLY 19 ARG 60 - 52 GLY 19 ALA 61 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 VAL 20 ALA 61 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 PRO 32 ASP 92 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 ILE 85 - 73 GLN 37 GLU 86 - 74 VAL 38 GLN 84 - 75 VAL 38 ILE 85 - 76 VAL 38 ASN 218 - 77 PHE 39 PRO 83 - 78 PHE 39 GLN 84 - 79 PHE 39 ASN 218 - 80 PHE 39 ARG 219 - 81 PHE 39 LEU 220 - 82 SER 40 ALA 42 - 83 SER 40 ARG 80 - 84 SER 40 GLY 81 - 85 SER 40 MET 82 - 86 SER 40 PRO 83 - 87 SER 40 ARG 219 - 88 SER 40 LEU 220 - 89 THR 41 GLU 43 - 90 THR 41 ARG 80 - 91 THR 41 LEU 220 - 92 THR 41 LEU 221 - 93 ALA 42 PRO 79 - 94 ALA 42 ARG 80 - 95 GLU 43 ASN 45 - 96 GLU 43 PRO 79 - 97 GLU 43 ARG 80 - 98 ASP 44 GLN 46 - 99 ASP 44 PRO 77 -100 ASP 44 ALA 78 -101 ASP 44 PRO 79 -102 ASN 45 SER 47 -103 ASN 45 PRO 77 -104 GLN 46 ALA 48 -105 SER 47 LEU 72 -106 SER 47 ASP 73 -107 SER 47 GLY 74 -108 SER 47 ILE 75 -109 ALA 48 ASN 71 -110 ALA 48 LEU 72 -111 ALA 48 ASP 73 -112 ALA 48 LEU 222 -113 ALA 48 THR 223 -114 VAL 49 PHE 70 -115 VAL 49 ASN 71 -116 VAL 49 LEU 222 -117 VAL 49 THR 223 -118 SER 50 GLN 69 -119 SER 50 PHE 70 -120 SER 50 ASN 71 -121 ILE 51 GLY 68 -122 ILE 51 GLN 69 -123 HIS 52 SER 66 -124 HIS 52 LEU 67 -125 HIS 52 GLY 68 -126 HIS 52 GLN 69 -127 VAL 53 LYS 65 -128 VAL 53 SER 66 -129 VAL 53 LEU 67 -130 LEU 54 ASN 64 -131 LEU 54 LYS 65 -132 LEU 54 SER 66 -133 GLN 55 ASN 64 -134 ARG 58 ARG 60 -135 LYS 59 ALA 61 -136 ARG 60 ALA 62 -137 ARG 60 ASP 63 -138 ALA 61 ASP 63 -139 ALA 62 ASN 64 -140 LYS 65 LEU 67 -141 SER 66 GLY 68 -142 LEU 72 GLY 74 -143 ASP 73 ILE 75 -144 ILE 75 PRO 77 -145 ALA 78 ARG 80 -146 PRO 79 GLY 81 -147 ARG 80 MET 82 -148 GLY 81 PRO 83 -149 GLN 84 GLU 86 -150 ILE 85 ALA 101 -151 ILE 85 LYS 102 -152 GLU 86 SER 100 -153 GLU 86 ALA 101 -154 VAL 87 VAL 99 -155 VAL 87 SER 100 -156 THR 88 HIS 98 -157 THR 88 VAL 99 -158 PHE 89 LEU 97 -159 PHE 89 HIS 98 -160 ASP 90 ILE 96 -161 ASP 90 LEU 97 -162 ILE 91 ALA 93 -163 ILE 91 ASP 94 -164 ILE 91 GLY 95 -165 ILE 91 ILE 96 -166 ILE 91 LEU 97 -167 ASP 92 ASP 94 -168 ASP 92 GLY 95 -169 ALA 93 GLY 95 -170 ASP 94 ILE 96 -171 GLY 95 LYS 115 -172 ILE 96 THR 113 -173 ILE 96 ILE 114 -174 ILE 96 LYS 115 -175 LEU 97 ILE 112 -176 LEU 97 THR 113 -177 HIS 98 LYS 111 -178 HIS 98 ILE 112 -179 HIS 98 THR 113 -180 VAL 99 GLN 110 -181 VAL 99 LYS 111 -182 SER 100 GLU 109 -183 SER 100 GLN 110 -184 ALA 101 LYS 108 -185 ALA 101 GLU 109 -186 LYS 102 LYS 104 -187 LYS 102 SER 106 -188 LYS 102 GLY 107 -189 LYS 102 LYS 108 -190 ASP 103 ASN 105 -191 ASP 103 SER 106 -192 ASP 103 GLY 107 -193 LYS 104 SER 106 -194 ASN 105 GLY 107 -195 SER 106 LYS 108 -196 ILE 114 ALA 116 -197 ILE 114 SER 117 -198 LYS 115 SER 117 -199 ALA 116 SER 118 -200 LEU 120 GLU 122 -201 LEU 120 ASP 123 -202 LEU 120 GLU 124 -203 ASN 121 ASP 123 -204 ASN 121 GLU 124 -205 GLU 122 GLU 124 -206 GLU 122 ILE 125 -207 ASP 123 ILE 125 -208 ASP 123 GLN 126 -209 GLU 124 GLN 126 -210 GLU 124 LYS 127 -211 ILE 125 LYS 127 -212 ILE 125 MET 128 -213 ILE 125 VAL 129 -214 GLN 126 MET 128 -215 GLN 126 VAL 129 -216 GLN 126 ARG 130 -217 LYS 127 VAL 129 -218 LYS 127 ARG 130 -219 LYS 127 ASP 131 -220 MET 128 ARG 130 -221 MET 128 ASP 131 -222 VAL 129 ASP 131 -223 VAL 129 ALA 132 -224 ARG 130 ALA 132 -225 ARG 130 GLU 133 -226 ASP 131 GLU 133 -227 ASP 131 ALA 134 -228 ASP 131 ASN 135 -229 ALA 132 ALA 134 -230 ALA 132 ASN 135 -231 GLU 133 ASN 135 -232 ALA 134 ALA 136 -233 ASN 135 GLU 137 -234 ASN 135 ALA 138 -235 ALA 136 ALA 138 -236 ALA 136 ASP 139 -237 ALA 136 ARG 140 -238 GLU 137 ASP 139 -239 GLU 137 ARG 140 -240 GLU 137 LYS 141 -241 ALA 138 ARG 140 -242 ALA 138 LYS 141 -243 ASP 139 LYS 141 -244 ASP 139 PHE 142 -245 ARG 140 PHE 142 -246 ARG 140 GLU 143 -247 LYS 141 GLU 143 -248 LYS 141 GLU 144 -249 PHE 142 GLU 144 -250 PHE 142 LEU 145 -251 PHE 142 VAL 146 -252 GLU 143 LEU 145 -253 GLU 143 VAL 146 -254 GLU 143 GLN 147 -255 GLU 144 VAL 146 -256 GLU 144 GLN 147 -257 LEU 145 GLN 147 -258 LEU 145 THR 148 -259 VAL 146 THR 148 -260 VAL 146 ARG 149 -261 VAL 146 ASN 150 -262 GLN 147 ARG 149 -263 GLN 147 ASN 150 -264 THR 148 ASN 150 -265 THR 148 GLN 151 -266 THR 148 GLY 152 -267 ARG 149 GLN 151 -268 ARG 149 GLY 152 -269 ARG 149 ASP 153 -270 ASN 150 GLY 152 -271 ASN 150 ASP 153 -272 GLN 151 ASP 153 -273 GLN 151 HIS 154 -274 GLY 152 HIS 154 -275 GLY 152 LEU 155 -276 GLY 152 LEU 156 -277 ASP 153 LEU 155 -278 ASP 153 LEU 156 -279 ASP 153 HIS 157 -280 HIS 154 LEU 156 -281 HIS 154 HIS 157 -282 HIS 154 SER 158 -283 LEU 155 HIS 157 -284 LEU 155 SER 158 -285 LEU 155 THR 159 -286 LEU 156 SER 158 -287 LEU 156 THR 159 -288 HIS 157 THR 159 -289 HIS 157 ARG 160 -290 SER 158 ARG 160 -291 SER 158 LYS 161 -292 SER 158 GLN 162 -293 THR 159 LYS 161 -294 THR 159 GLN 162 -295 ARG 160 GLN 162 -296 ARG 160 VAL 163 -297 LYS 161 VAL 163 -298 LYS 161 GLU 164 -299 GLN 162 GLU 164 -300 GLN 162 GLU 165 -301 VAL 163 GLU 165 -302 VAL 163 ALA 166 -303 GLU 164 ALA 166 -304 GLU 165 GLY 167 -305 ALA 166 ASP 168 -306 ALA 166 LYS 169 -307 GLY 167 LYS 169 -308 ASP 168 LEU 170 -309 LEU 170 ALA 172 -310 LEU 170 ASP 174 -311 PRO 171 ASP 173 -312 PRO 171 ASP 174 -313 ALA 172 ASP 174 -314 ALA 172 LYS 175 -315 ASP 173 LYS 175 -316 ASP 173 THR 176 -317 ASP 174 THR 176 -318 ASP 174 ALA 177 -319 LYS 175 ALA 177 -320 LYS 175 ILE 178 -321 LYS 175 GLU 179 -322 THR 176 ILE 178 -323 THR 176 GLU 179 -324 ALA 177 GLU 179 -325 ALA 177 SER 180 -326 ALA 177 ALA 181 -327 ILE 178 SER 180 -328 ILE 178 ALA 181 -329 ILE 178 LEU 182 -330 GLU 179 ALA 181 -331 GLU 179 LEU 182 -332 SER 180 LEU 182 -333 SER 180 THR 183 -334 ALA 181 THR 183 -335 ALA 181 ALA 184 -336 ALA 181 LEU 185 -337 LEU 182 ALA 184 -338 LEU 182 LEU 185 -339 THR 183 LEU 185 -340 THR 183 GLU 186 -341 ALA 184 GLU 186 -342 ALA 184 THR 187 -343 LEU 185 THR 187 -344 LEU 185 ALA 188 -345 GLU 186 ALA 188 -346 GLU 186 LEU 189 -347 THR 187 LEU 189 -348 THR 187 LYS 190 -349 ALA 188 LYS 190 -350 LEU 189 GLY 191 -351 GLY 191 ASP 193 -352 GLU 192 LYS 194 -353 ASP 193 ALA 195 -354 ASP 193 ALA 196 -355 LYS 194 ALA 196 -356 LYS 194 ILE 197 -357 LYS 194 GLU 198 -358 ALA 195 ILE 197 -359 ALA 195 GLU 198 -360 ALA 196 GLU 198 -361 ALA 196 ALA 199 -362 ILE 197 ALA 199 -363 ILE 197 LYS 200 -364 GLU 198 LYS 200 -365 GLU 198 MET 201 -366 ALA 199 MET 201 -367 ALA 199 GLN 202 -368 LYS 200 GLN 202 -369 LYS 200 GLU 203 -370 LYS 200 LEU 204 -371 MET 201 GLU 203 -372 MET 201 LEU 204 -373 MET 201 ALA 205 -374 GLN 202 LEU 204 -375 GLN 202 ALA 205 -376 GLU 203 ALA 205 -377 GLU 203 GLN 206 -378 LEU 204 GLN 206 -379 LEU 204 VAL 207 -380 ALA 205 VAL 207 -381 ALA 205 SER 208 -382 GLN 206 SER 208 -383 VAL 207 GLN 209 -384 SER 208 LYS 210 -385 SER 208 LEU 211 -386 GLN 209 LEU 211 -387 GLN 209 MET 212 -388 LYS 210 MET 212 -389 LYS 210 GLU 213 -390 LYS 210 ILE 214 -391 LEU 211 GLU 213 -392 LEU 211 ILE 214 -393 LEU 211 ALA 215 -394 MET 212 ILE 214 -395 MET 212 ALA 215 -396 GLU 213 ALA 215 - Hairpins: - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -213.759679088131 - VDW energy between peptide-group centers: -308.127536696407 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.71106 - 2 VAL 7 ASN 28 -0.64535 - 3 VAL 7 THR 29 -0.55079 - 4 THR 8 LYS 27 -0.34486 - 5 PRO 9 LYS 27 -0.40444 - 6 LEU 10 ALA 26 -0.43758 - 7 LEU 10 GLN 55 -0.57872 - 8 LEU 10 GLY 56 -0.47044 - 9 SER 11 ILE 25 -0.54477 - 10 SER 11 GLN 55 -1.46882 - 11 LEU 12 THR 23 -0.67814 - 12 LEU 12 LEU 24 -0.59390 - 13 LEU 12 LEU 54 -0.33553 - 14 GLY 13 VAL 53 -0.90435 - 15 ILE 14 ILE 51 -0.42931 - 16 ILE 14 HIS 52 -0.88063 - 17 GLU 15 GLY 19 -0.30815 - 18 GLU 15 VAL 20 -0.59074 - 19 THR 16 GLY 18 -0.84445 - 20 THR 16 LEU 220 -0.46950 - 21 GLY 19 ARG 60 -0.49647 - 22 VAL 20 LYS 59 -0.53384 - 23 VAL 20 ARG 60 -0.80073 - 24 ALA 26 ASN 28 -0.53183 - 25 PRO 32 ILE 91 -0.42139 - 26 THR 33 ASP 90 -0.62305 - 27 LYS 34 PHE 89 -0.47344 - 28 HIS 35 THR 88 -0.49476 - 29 SER 36 VAL 87 -0.78367 - 30 GLN 37 GLU 86 -0.33226 - 31 VAL 38 GLN 84 -0.37511 - 32 PHE 39 GLN 84 -0.47487 - 33 PHE 39 ARG 219 -0.62486 - 34 THR 41 ARG 80 -0.33921 - 35 THR 41 LEU 220 -0.32314 - 36 ALA 42 ARG 80 -0.39620 - 37 GLU 43 PRO 79 -1.20047 - 38 ASP 44 ALA 78 -0.35645 - 39 SER 47 ASP 73 -0.45975 - 40 SER 47 GLY 74 -0.45681 - 41 ALA 48 ASN 71 -0.51995 - 42 ALA 48 LEU 72 -0.57346 - 43 VAL 49 ASN 71 -0.41748 - 44 VAL 49 LEU 222 -0.35629 - 45 VAL 49 THR 223 -0.98721 - 46 SER 50 PHE 70 -0.41360 - 47 ILE 51 GLN 69 -0.43436 - 48 HIS 52 GLY 68 -0.61010 - 49 VAL 53 SER 66 -0.61093 - 50 LEU 54 ASN 64 -0.42113 - 51 LEU 54 LYS 65 -0.65629 - 52 ARG 60 ALA 62 -1.10316 - 53 ALA 61 ASP 63 -0.96207 - 54 PRO 79 GLY 81 -0.55806 - 55 GLU 86 ALA 101 -0.43750 - 56 THR 88 VAL 99 -0.36243 - 57 PHE 89 HIS 98 -0.53734 - 58 ASP 90 LEU 97 -0.66608 - 59 ILE 91 GLY 95 -0.45464 - 60 ILE 91 ILE 96 -0.43368 - 61 ASP 92 ASP 94 -1.14426 - 62 ILE 96 ILE 114 -0.36357 - 63 LEU 97 THR 113 -0.51566 - 64 HIS 98 ILE 112 -0.52755 - 65 VAL 99 LYS 111 -0.52155 - 66 SER 100 GLN 110 -0.50524 - 67 ALA 101 GLU 109 -0.41217 - 68 LYS 102 GLY 107 -0.75396 - 69 LYS 102 LYS 108 -0.80726 - 70 ASP 103 ASN 105 -1.06706 - 71 ASP 103 SER 106 -0.49713 - 72 LYS 115 SER 117 -1.01282 - 73 LEU 120 GLU 124 -0.43596 - 74 ASN 121 ASP 123 -1.30974 - 75 ASN 121 GLU 124 -0.91577 - 76 GLU 122 GLU 124 -2.51912 - 77 GLU 122 ILE 125 -0.37590 - 78 ASP 123 ILE 125 -0.50862 - 79 GLU 124 GLN 126 -0.95286 - 80 GLU 124 LYS 127 -0.59542 - 81 ILE 125 LYS 127 -1.94469 - 82 ILE 125 MET 128 -0.50349 - 83 GLN 126 MET 128 -1.46133 - 84 GLN 126 VAL 129 -0.88727 - 85 LYS 127 VAL 129 -1.24459 - 86 LYS 127 ARG 130 -0.50086 - 87 MET 128 ARG 130 -0.70612 - 88 MET 128 ASP 131 -0.36408 - 89 VAL 129 ASP 131 -1.00220 - 90 ASP 131 GLU 133 -1.15197 - 91 ASP 131 ALA 134 -0.47690 - 92 ALA 132 ALA 134 -1.07005 - 93 ALA 132 ASN 135 -0.82073 - 94 GLU 133 ASN 135 -2.55683 - 95 ASN 135 GLU 137 -0.84078 - 96 ASN 135 ALA 138 -0.38097 - 97 ALA 136 ALA 138 -1.01038 - 98 ALA 136 ASP 139 -0.67786 - 99 GLU 137 ASP 139 -3.01080 -100 GLU 137 ARG 140 -0.94380 -101 ALA 138 ARG 140 -0.93151 -102 ALA 138 LYS 141 -0.57576 -103 ASP 139 LYS 141 -1.24442 -104 LYS 141 GLU 143 -1.13154 -105 LYS 141 GLU 144 -0.43384 -106 PHE 142 GLU 144 -0.92783 -107 PHE 142 LEU 145 -0.55659 -108 GLU 143 LEU 145 -1.95895 -109 GLU 143 VAL 146 -0.65066 -110 GLU 144 VAL 146 -0.84974 -111 GLU 144 GLN 147 -0.46791 -112 LEU 145 GLN 147 -1.28108 -113 GLN 147 ARG 149 -0.88090 -114 GLN 147 ASN 150 -0.47896 -115 THR 148 ASN 150 -1.19060 -116 THR 148 GLN 151 -0.70157 -117 ARG 149 GLN 151 -3.55764 -118 ARG 149 GLY 152 -1.08297 -119 ASN 150 GLY 152 -0.92686 -120 ASN 150 ASP 153 -0.32004 -121 GLN 151 ASP 153 -0.80589 -122 GLN 151 HIS 154 -0.36045 -123 GLY 152 HIS 154 -1.21922 -124 GLY 152 LEU 155 -0.57184 -125 ASP 153 LEU 155 -1.13935 -126 ASP 153 LEU 156 -0.49188 -127 HIS 154 LEU 156 -0.84889 -128 HIS 154 HIS 157 -0.44419 -129 LEU 155 HIS 157 -0.79406 -130 LEU 155 SER 158 -0.46247 -131 LEU 156 SER 158 -0.93300 -132 LEU 156 THR 159 -0.53525 -133 HIS 157 THR 159 -0.96221 -134 THR 159 LYS 161 -0.93792 -135 THR 159 GLN 162 -0.34479 -136 ARG 160 GLN 162 -0.59470 -137 LYS 161 VAL 163 -1.09631 -138 VAL 163 GLU 165 -1.08489 -139 VAL 163 ALA 166 -0.54246 -140 GLU 164 ALA 166 -2.89299 -141 ALA 166 ASP 168 -0.86535 -142 ALA 166 LYS 169 -0.42852 -143 GLY 167 LYS 169 -0.68676 -144 PRO 171 ASP 173 -1.02085 -145 PRO 171 ASP 174 -0.46390 -146 ALA 172 ASP 174 -0.99794 -147 ALA 172 LYS 175 -0.36680 -148 ASP 173 LYS 175 -0.71170 -149 ASP 174 THR 176 -0.92880 -150 LYS 175 ALA 177 -0.67916 -151 LYS 175 ILE 178 -0.36064 -152 THR 176 ILE 178 -0.81898 -153 THR 176 GLU 179 -0.41416 -154 ALA 177 GLU 179 -1.13066 -155 ALA 177 SER 180 -0.55678 -156 ILE 178 SER 180 -1.25558 -157 ILE 178 ALA 181 -0.64098 -158 GLU 179 ALA 181 -1.04161 -159 GLU 179 LEU 182 -0.40860 -160 SER 180 LEU 182 -1.01653 -161 SER 180 THR 183 -0.41902 -162 ALA 181 THR 183 -1.13136 -163 ALA 181 ALA 184 -0.52466 -164 LEU 182 ALA 184 -1.11372 -165 LEU 182 LEU 185 -0.48959 -166 THR 183 LEU 185 -1.05491 -167 THR 183 GLU 186 -0.39950 -168 ALA 184 GLU 186 -1.00036 -169 ALA 184 THR 187 -0.44562 -170 LEU 185 THR 187 -1.07711 -171 LEU 185 ALA 188 -0.41414 -172 GLU 186 ALA 188 -0.87263 -173 GLU 186 LEU 189 -0.33255 -174 THR 187 LEU 189 -1.12600 -175 ALA 188 LYS 190 -0.93784 -176 ASP 193 ALA 195 -1.05158 -177 ASP 193 ALA 196 -0.35765 -178 LYS 194 ALA 196 -0.82941 -179 LYS 194 ILE 197 -0.48286 -180 ALA 195 ILE 197 -1.29234 -181 ALA 195 GLU 198 -0.73938 -182 ALA 196 GLU 198 -1.37653 -183 ALA 196 ALA 199 -0.30512 -184 ILE 197 ALA 199 -0.57312 -185 GLU 198 LYS 200 -0.75279 -186 GLU 198 MET 201 -0.39053 -187 ALA 199 MET 201 -1.06027 -188 ALA 199 GLN 202 -0.66045 -189 LYS 200 GLN 202 -2.04234 -190 LYS 200 GLU 203 -0.72728 -191 MET 201 GLU 203 -0.93924 -192 MET 201 LEU 204 -0.43902 -193 GLN 202 LEU 204 -0.97693 -194 GLN 202 ALA 205 -0.50930 -195 GLU 203 ALA 205 -1.14390 -196 GLU 203 GLN 206 -0.42098 -197 LEU 204 GLN 206 -0.99132 -198 LEU 204 VAL 207 -0.41689 -199 ALA 205 VAL 207 -0.63727 -200 SER 208 LYS 210 -0.85791 -201 SER 208 LEU 211 -0.34835 -202 GLN 209 LEU 211 -0.77529 -203 GLN 209 MET 212 -0.38242 -204 LYS 210 MET 212 -1.32411 -205 LYS 210 GLU 213 -0.50679 -206 LEU 211 GLU 213 -1.20512 -207 LEU 211 ILE 214 -0.60303 -208 MET 212 ILE 214 -1.12030 -209 MET 212 ALA 215 -0.46581 -210 GLU 213 ALA 215 -0.81724 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.71106 - 2 VAL 7 ASN 28 -0.64535 - 3 PRO 9 LYS 27 -0.40444 - 4 LEU 10 ALA 26 -0.43758 - 5 LEU 10 GLY 56 -0.47044 - 6 SER 11 ILE 25 -0.54477 - 7 SER 11 GLN 55 -1.46882 - 8 LEU 12 THR 23 -0.67814 - 9 LEU 12 LEU 54 -0.33553 - 10 GLY 13 VAL 53 -0.90435 - 11 ILE 14 HIS 52 -0.88063 - 12 GLU 15 VAL 20 -0.59074 - 13 THR 16 GLY 18 -0.84445 - 14 THR 16 LEU 220 -0.46950 - 15 VAL 20 ARG 60 -0.80073 - 16 ALA 26 ASN 28 -0.53183 - 17 PRO 32 ILE 91 -0.42139 - 18 THR 33 ASP 90 -0.62305 - 19 LYS 34 PHE 89 -0.47344 - 20 HIS 35 THR 88 -0.49476 - 21 SER 36 VAL 87 -0.78367 - 22 GLN 37 GLU 86 -0.33226 - 23 PHE 39 GLN 84 -0.47487 - 24 PHE 39 ARG 219 -0.62486 - 25 THR 41 LEU 220 -0.32314 - 26 ALA 42 ARG 80 -0.39620 - 27 GLU 43 PRO 79 -1.20047 - 28 ASP 44 ALA 78 -0.35645 - 29 SER 47 ASP 73 -0.45975 - 30 ALA 48 LEU 72 -0.57346 - 31 VAL 49 ASN 71 -0.41748 - 32 VAL 49 THR 223 -0.98721 - 33 SER 50 PHE 70 -0.41360 - 34 ILE 51 GLN 69 -0.43436 - 35 HIS 52 GLY 68 -0.61010 - 36 VAL 53 SER 66 -0.61093 - 37 LEU 54 LYS 65 -0.65629 - 38 ARG 60 ALA 62 -1.10316 - 39 ALA 61 ASP 63 -0.96207 - 40 PRO 79 GLY 81 -0.55806 - 41 GLU 86 ALA 101 -0.43750 - 42 THR 88 VAL 99 -0.36243 - 43 PHE 89 HIS 98 -0.53734 - 44 ASP 90 LEU 97 -0.66608 - 45 ILE 91 GLY 95 -0.45464 - 46 ASP 92 ASP 94 -1.14426 - 47 ILE 96 ILE 114 -0.36357 - 48 LEU 97 THR 113 -0.51566 - 49 HIS 98 ILE 112 -0.52755 - 50 VAL 99 LYS 111 -0.52155 - 51 SER 100 GLN 110 -0.50524 - 52 ALA 101 GLU 109 -0.41217 - 53 LYS 102 LYS 108 -0.80726 - 54 ASP 103 ASN 105 -1.06706 - 55 ASP 103 SER 106 -0.49713 - 56 LYS 115 SER 117 -1.01282 - 57 LEU 120 GLU 124 -0.43596 - 58 ASN 121 ASP 123 -1.30974 - 59 ASN 121 GLU 124 -0.91577 - 60 GLU 122 GLU 124 -2.51912 - 61 GLU 122 ILE 125 -0.37590 - 62 ASP 123 ILE 125 -0.50862 - 63 GLU 124 GLN 126 -0.95286 - 64 GLU 124 LYS 127 -0.59542 - 65 ILE 125 LYS 127 -1.94469 - 66 ILE 125 MET 128 -0.50349 - 67 GLN 126 MET 128 -1.46133 - 68 GLN 126 VAL 129 -0.88727 - 69 LYS 127 VAL 129 -1.24459 - 70 LYS 127 ARG 130 -0.50086 - 71 MET 128 ARG 130 -0.70612 - 72 MET 128 ASP 131 -0.36408 - 73 VAL 129 ASP 131 -1.00220 - 74 ASP 131 GLU 133 -1.15197 - 75 ASP 131 ALA 134 -0.47690 - 76 ALA 132 ALA 134 -1.07005 - 77 ALA 132 ASN 135 -0.82073 - 78 GLU 133 ASN 135 -2.55683 - 79 ASN 135 GLU 137 -0.84078 - 80 ASN 135 ALA 138 -0.38097 - 81 ALA 136 ALA 138 -1.01038 - 82 ALA 136 ASP 139 -0.67786 - 83 GLU 137 ASP 139 -3.01080 - 84 GLU 137 ARG 140 -0.94380 - 85 ALA 138 ARG 140 -0.93151 - 86 ALA 138 LYS 141 -0.57576 - 87 ASP 139 LYS 141 -1.24442 - 88 LYS 141 GLU 143 -1.13154 - 89 LYS 141 GLU 144 -0.43384 - 90 PHE 142 GLU 144 -0.92783 - 91 PHE 142 LEU 145 -0.55659 - 92 GLU 143 LEU 145 -1.95895 - 93 GLU 143 VAL 146 -0.65066 - 94 GLU 144 VAL 146 -0.84974 - 95 GLU 144 GLN 147 -0.46791 - 96 LEU 145 GLN 147 -1.28108 - 97 GLN 147 ARG 149 -0.88090 - 98 GLN 147 ASN 150 -0.47896 - 99 THR 148 ASN 150 -1.19060 -100 THR 148 GLN 151 -0.70157 -101 ARG 149 GLN 151 -3.55764 -102 ARG 149 GLY 152 -1.08297 -103 ASN 150 GLY 152 -0.92686 -104 ASN 150 ASP 153 -0.32004 -105 GLN 151 ASP 153 -0.80589 -106 GLN 151 HIS 154 -0.36045 -107 GLY 152 HIS 154 -1.21922 -108 GLY 152 LEU 155 -0.57184 -109 ASP 153 LEU 155 -1.13935 -110 ASP 153 LEU 156 -0.49188 -111 HIS 154 LEU 156 -0.84889 -112 HIS 154 HIS 157 -0.44419 -113 LEU 155 HIS 157 -0.79406 -114 LEU 155 SER 158 -0.46247 -115 LEU 156 SER 158 -0.93300 -116 LEU 156 THR 159 -0.53525 -117 HIS 157 THR 159 -0.96221 -118 THR 159 LYS 161 -0.93792 -119 THR 159 GLN 162 -0.34479 -120 ARG 160 GLN 162 -0.59470 -121 LYS 161 VAL 163 -1.09631 -122 VAL 163 GLU 165 -1.08489 -123 VAL 163 ALA 166 -0.54246 -124 GLU 164 ALA 166 -2.89299 -125 ALA 166 ASP 168 -0.86535 -126 ALA 166 LYS 169 -0.42852 -127 GLY 167 LYS 169 -0.68676 -128 PRO 171 ASP 173 -1.02085 -129 PRO 171 ASP 174 -0.46390 -130 ALA 172 ASP 174 -0.99794 -131 ALA 172 LYS 175 -0.36680 -132 ASP 173 LYS 175 -0.71170 -133 ASP 174 THR 176 -0.92880 -134 LYS 175 ALA 177 -0.67916 -135 LYS 175 ILE 178 -0.36064 -136 THR 176 ILE 178 -0.81898 -137 THR 176 GLU 179 -0.41416 -138 ALA 177 GLU 179 -1.13066 -139 ALA 177 SER 180 -0.55678 -140 ILE 178 SER 180 -1.25558 -141 ILE 178 ALA 181 -0.64098 -142 GLU 179 ALA 181 -1.04161 -143 GLU 179 LEU 182 -0.40860 -144 SER 180 LEU 182 -1.01653 -145 SER 180 THR 183 -0.41902 -146 ALA 181 THR 183 -1.13136 -147 ALA 181 ALA 184 -0.52466 -148 LEU 182 ALA 184 -1.11372 -149 LEU 182 LEU 185 -0.48959 -150 THR 183 LEU 185 -1.05491 -151 THR 183 GLU 186 -0.39950 -152 ALA 184 GLU 186 -1.00036 -153 ALA 184 THR 187 -0.44562 -154 LEU 185 THR 187 -1.07711 -155 LEU 185 ALA 188 -0.41414 -156 GLU 186 ALA 188 -0.87263 -157 GLU 186 LEU 189 -0.33255 -158 THR 187 LEU 189 -1.12600 -159 ALA 188 LYS 190 -0.93784 -160 ASP 193 ALA 195 -1.05158 -161 ASP 193 ALA 196 -0.35765 -162 LYS 194 ALA 196 -0.82941 -163 LYS 194 ILE 197 -0.48286 -164 ALA 195 ILE 197 -1.29234 -165 ALA 195 GLU 198 -0.73938 -166 ALA 196 GLU 198 -1.37653 -167 ALA 196 ALA 199 -0.30512 -168 ILE 197 ALA 199 -0.57312 -169 GLU 198 LYS 200 -0.75279 -170 GLU 198 MET 201 -0.39053 -171 ALA 199 MET 201 -1.06027 -172 ALA 199 GLN 202 -0.66045 -173 LYS 200 GLN 202 -2.04234 -174 LYS 200 GLU 203 -0.72728 -175 MET 201 GLU 203 -0.93924 -176 MET 201 LEU 204 -0.43902 -177 GLN 202 LEU 204 -0.97693 -178 GLN 202 ALA 205 -0.50930 -179 GLU 203 ALA 205 -1.14390 -180 GLU 203 GLN 206 -0.42098 -181 LEU 204 GLN 206 -0.99132 -182 LEU 204 VAL 207 -0.41689 -183 ALA 205 VAL 207 -0.63727 -184 SER 208 LYS 210 -0.85791 -185 SER 208 LEU 211 -0.34835 -186 GLN 209 LEU 211 -0.77529 -187 GLN 209 MET 212 -0.38242 -188 LYS 210 MET 212 -1.32411 -189 LYS 210 GLU 213 -0.50679 -190 LEU 211 GLU 213 -1.20512 -191 LEU 211 ILE 214 -0.60303 -192 MET 212 ILE 214 -1.12030 -193 MET 212 ALA 215 -0.46581 -194 GLU 213 ALA 215 -0.81724 -Helix 1 123 131 -Helix 2 135 142 -Helix 3 148 160 -Helix 4 174 190 -Helix 5 193 200 -Helix 6 201 208 -Helix 7 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 14 56 51 -antiparallel beta 3 31 37 91 85 -antiparallel beta 4 41 44 80 77 -antiparallel beta 5 46 52 73 67 -antiparallel beta 6 87 90 99 96 -antiparallel beta 7 95 102 114 107 - UNRES seq: - beta 9 12 28 25 - beta 10 15 57 52 - beta 32 38 92 86 - beta 42 45 81 78 - beta 47 53 74 68 - beta 88 91 100 97 - beta 96 103 115 108 - helix 124 132 - helix 136 143 - helix 149 161 - helix 175 191 - helix 194 201 - helix 202 209 - helix 210 216 - roznica 0.359276326256944 1 - roznica 0.366563168348873 1 - roznica 0.373804163293784 1 - roznica 0.381002200133471 1 - roznica 0.388160071046650 1 - roznica 0.395280332791981 1 - roznica 0.402365301547314 1 - roznica 0.409417273884276 1 - roznica 0.416439061504764 1 - roznica 0.423434821501862 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 LEU 5 THR 30 - 3 ASP 6 THR 29 - 4 ASP 6 THR 30 - 5 VAL 7 PRO 9 - 6 VAL 7 LYS 27 - 7 VAL 7 ASN 28 - 8 VAL 7 THR 29 - 9 VAL 7 THR 30 - 10 THR 8 LEU 10 - 11 THR 8 LYS 27 - 12 THR 8 ASN 28 - 13 PRO 9 LYS 27 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 ILE 14 VAL 53 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 VAL 20 ALA 61 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 PRO 32 ASP 92 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 ILE 85 - 74 GLN 37 GLU 86 - 75 VAL 38 GLN 84 - 76 VAL 38 ILE 85 - 77 VAL 38 ASN 218 - 78 PHE 39 PRO 83 - 79 PHE 39 GLN 84 - 80 PHE 39 ASN 218 - 81 PHE 39 ARG 219 - 82 PHE 39 LEU 220 - 83 SER 40 ALA 42 - 84 SER 40 ARG 80 - 85 SER 40 GLY 81 - 86 SER 40 MET 82 - 87 SER 40 PRO 83 - 88 SER 40 ARG 219 - 89 SER 40 LEU 220 - 90 THR 41 GLU 43 - 91 THR 41 ARG 80 - 92 THR 41 LEU 220 - 93 THR 41 LEU 221 - 94 ALA 42 PRO 79 - 95 ALA 42 ARG 80 - 96 GLU 43 ASN 45 - 97 GLU 43 ALA 78 - 98 GLU 43 PRO 79 - 99 GLU 43 ARG 80 -100 ASP 44 GLN 46 -101 ASP 44 PRO 77 -102 ASP 44 ALA 78 -103 ASP 44 PRO 79 -104 ASN 45 SER 47 -105 ASN 45 PRO 77 -106 SER 47 LEU 72 -107 SER 47 ASP 73 -108 SER 47 GLY 74 -109 SER 47 ILE 75 -110 ALA 48 ASN 71 -111 ALA 48 LEU 72 -112 ALA 48 ASP 73 -113 ALA 48 THR 223 -114 VAL 49 PHE 70 -115 VAL 49 ASN 71 -116 VAL 49 LEU 222 -117 VAL 49 THR 223 -118 SER 50 GLN 69 -119 SER 50 PHE 70 -120 SER 50 ASN 71 -121 ILE 51 GLY 68 -122 ILE 51 GLN 69 -123 HIS 52 SER 66 -124 HIS 52 LEU 67 -125 HIS 52 GLY 68 -126 HIS 52 GLN 69 -127 VAL 53 LYS 65 -128 VAL 53 SER 66 -129 VAL 53 LEU 67 -130 LEU 54 ASN 64 -131 LEU 54 LYS 65 -132 LEU 54 SER 66 -133 GLN 55 ASN 64 -134 ARG 58 ARG 60 -135 LYS 59 ALA 61 -136 ARG 60 ALA 62 -137 ARG 60 ASP 63 -138 ALA 61 ASP 63 -139 ALA 62 ASN 64 -140 LYS 65 LEU 67 -141 SER 66 GLY 68 -142 LEU 72 GLY 74 -143 ASP 73 ILE 75 -144 ILE 75 PRO 77 -145 ALA 78 ARG 80 -146 PRO 79 GLY 81 -147 ARG 80 MET 82 -148 GLY 81 PRO 83 -149 GLN 84 GLU 86 -150 ILE 85 ALA 101 -151 ILE 85 LYS 102 -152 GLU 86 SER 100 -153 GLU 86 ALA 101 -154 VAL 87 SER 100 -155 THR 88 HIS 98 -156 THR 88 VAL 99 -157 PHE 89 LEU 97 -158 PHE 89 HIS 98 -159 ASP 90 ILE 96 -160 ASP 90 LEU 97 -161 ILE 91 ALA 93 -162 ILE 91 ASP 94 -163 ILE 91 GLY 95 -164 ILE 91 ILE 96 -165 ILE 91 LEU 97 -166 ASP 92 ASP 94 -167 ASP 92 GLY 95 -168 ALA 93 GLY 95 -169 GLY 95 LYS 115 -170 ILE 96 THR 113 -171 ILE 96 ILE 114 -172 ILE 96 LYS 115 -173 LEU 97 ILE 112 -174 LEU 97 THR 113 -175 HIS 98 LYS 111 -176 HIS 98 ILE 112 -177 HIS 98 THR 113 -178 VAL 99 GLN 110 -179 VAL 99 LYS 111 -180 SER 100 GLU 109 -181 SER 100 GLN 110 -182 ALA 101 LYS 108 -183 ALA 101 GLU 109 -184 LYS 102 LYS 104 -185 LYS 102 ASN 105 -186 LYS 102 SER 106 -187 LYS 102 GLY 107 -188 LYS 102 LYS 108 -189 ASP 103 ASN 105 -190 ASP 103 SER 106 -191 ASP 103 GLY 107 -192 LYS 104 SER 106 -193 ASN 105 GLY 107 -194 SER 106 LYS 108 -195 ILE 114 ALA 116 -196 ILE 114 SER 117 -197 LYS 115 SER 117 -198 ALA 116 SER 118 -199 GLY 119 ASN 121 -200 LEU 120 GLU 122 -201 LEU 120 ASP 123 -202 LEU 120 GLU 124 -203 ASN 121 ASP 123 -204 ASN 121 GLU 124 -205 GLU 122 GLU 124 -206 GLU 122 ILE 125 -207 ASP 123 ILE 125 -208 ASP 123 GLN 126 -209 GLU 124 GLN 126 -210 GLU 124 LYS 127 -211 ILE 125 LYS 127 -212 ILE 125 MET 128 -213 ILE 125 VAL 129 -214 GLN 126 MET 128 -215 GLN 126 VAL 129 -216 GLN 126 ARG 130 -217 LYS 127 VAL 129 -218 LYS 127 ARG 130 -219 LYS 127 ASP 131 -220 MET 128 ARG 130 -221 MET 128 ASP 131 -222 VAL 129 ASP 131 -223 VAL 129 ALA 132 -224 ARG 130 ALA 132 -225 ARG 130 GLU 133 -226 ASP 131 GLU 133 -227 ASP 131 ALA 134 -228 ASP 131 ASN 135 -229 ALA 132 ALA 134 -230 ALA 132 ASN 135 -231 GLU 133 ASN 135 -232 GLU 133 ALA 136 -233 ALA 134 ALA 136 -234 ASN 135 GLU 137 -235 ASN 135 ALA 138 -236 ALA 136 ALA 138 -237 ALA 136 ASP 139 -238 ALA 136 ARG 140 -239 GLU 137 ASP 139 -240 GLU 137 ARG 140 -241 GLU 137 LYS 141 -242 ALA 138 ARG 140 -243 ALA 138 LYS 141 -244 ASP 139 LYS 141 -245 ASP 139 PHE 142 -246 ARG 140 PHE 142 -247 ARG 140 GLU 143 -248 LYS 141 GLU 143 -249 LYS 141 GLU 144 -250 PHE 142 GLU 144 -251 PHE 142 LEU 145 -252 PHE 142 VAL 146 -253 GLU 143 LEU 145 -254 GLU 143 VAL 146 -255 GLU 143 GLN 147 -256 GLU 144 VAL 146 -257 GLU 144 GLN 147 -258 LEU 145 GLN 147 -259 LEU 145 THR 148 -260 VAL 146 THR 148 -261 VAL 146 ARG 149 -262 VAL 146 ASN 150 -263 GLN 147 ARG 149 -264 GLN 147 ASN 150 -265 THR 148 ASN 150 -266 THR 148 GLN 151 -267 THR 148 GLY 152 -268 ARG 149 GLN 151 -269 ARG 149 GLY 152 -270 ARG 149 ASP 153 -271 ASN 150 GLY 152 -272 ASN 150 ASP 153 -273 GLN 151 ASP 153 -274 GLN 151 HIS 154 -275 GLY 152 HIS 154 -276 GLY 152 LEU 155 -277 GLY 152 LEU 156 -278 ASP 153 LEU 155 -279 ASP 153 LEU 156 -280 ASP 153 HIS 157 -281 HIS 154 LEU 156 -282 HIS 154 HIS 157 -283 HIS 154 SER 158 -284 LEU 155 HIS 157 -285 LEU 155 SER 158 -286 LEU 155 THR 159 -287 LEU 156 SER 158 -288 LEU 156 THR 159 -289 HIS 157 THR 159 -290 HIS 157 ARG 160 -291 SER 158 ARG 160 -292 SER 158 LYS 161 -293 SER 158 GLN 162 -294 THR 159 LYS 161 -295 THR 159 GLN 162 -296 ARG 160 GLN 162 -297 ARG 160 VAL 163 -298 LYS 161 VAL 163 -299 LYS 161 GLU 164 -300 GLN 162 GLU 164 -301 GLN 162 GLU 165 -302 VAL 163 GLU 165 -303 VAL 163 ALA 166 -304 GLU 164 ALA 166 -305 GLU 164 GLY 167 -306 GLU 165 GLY 167 -307 ALA 166 ASP 168 -308 ALA 166 LYS 169 -309 GLY 167 LYS 169 -310 ASP 168 LEU 170 -311 LEU 170 ALA 172 -312 LEU 170 ASP 174 -313 PRO 171 ASP 173 -314 PRO 171 ASP 174 -315 ALA 172 ASP 174 -316 ALA 172 LYS 175 -317 ASP 173 LYS 175 -318 ASP 173 THR 176 -319 ASP 174 THR 176 -320 ASP 174 ALA 177 -321 LYS 175 ALA 177 -322 LYS 175 ILE 178 -323 LYS 175 GLU 179 -324 THR 176 ILE 178 -325 THR 176 GLU 179 -326 ALA 177 GLU 179 -327 ALA 177 SER 180 -328 ALA 177 ALA 181 -329 ILE 178 SER 180 -330 ILE 178 ALA 181 -331 ILE 178 LEU 182 -332 GLU 179 ALA 181 -333 GLU 179 LEU 182 -334 SER 180 LEU 182 -335 SER 180 THR 183 -336 ALA 181 THR 183 -337 ALA 181 ALA 184 -338 ALA 181 LEU 185 -339 LEU 182 ALA 184 -340 LEU 182 LEU 185 -341 THR 183 LEU 185 -342 THR 183 GLU 186 -343 ALA 184 GLU 186 -344 ALA 184 THR 187 -345 LEU 185 THR 187 -346 LEU 185 ALA 188 -347 GLU 186 ALA 188 -348 GLU 186 LEU 189 -349 THR 187 LEU 189 -350 THR 187 LYS 190 -351 ALA 188 LYS 190 -352 LEU 189 GLY 191 -353 GLY 191 ASP 193 -354 GLU 192 LYS 194 -355 ASP 193 ALA 195 -356 ASP 193 ALA 196 -357 LYS 194 ALA 196 -358 LYS 194 ILE 197 -359 LYS 194 GLU 198 -360 ALA 195 ILE 197 -361 ALA 195 GLU 198 -362 ALA 196 GLU 198 -363 ALA 196 ALA 199 -364 ILE 197 ALA 199 -365 ILE 197 LYS 200 -366 GLU 198 LYS 200 -367 GLU 198 MET 201 -368 ALA 199 MET 201 -369 ALA 199 GLN 202 -370 LYS 200 GLN 202 -371 LYS 200 GLU 203 -372 LYS 200 LEU 204 -373 MET 201 GLU 203 -374 MET 201 LEU 204 -375 MET 201 ALA 205 -376 GLN 202 LEU 204 -377 GLN 202 ALA 205 -378 GLU 203 ALA 205 -379 GLU 203 GLN 206 -380 LEU 204 GLN 206 -381 LEU 204 VAL 207 -382 ALA 205 VAL 207 -383 ALA 205 SER 208 -384 GLN 206 SER 208 -385 VAL 207 GLN 209 -386 SER 208 LYS 210 -387 SER 208 LEU 211 -388 GLN 209 LEU 211 -389 GLN 209 MET 212 -390 LYS 210 MET 212 -391 LYS 210 GLU 213 -392 LYS 210 ILE 214 -393 LEU 211 GLU 213 -394 LEU 211 ILE 214 -395 LEU 211 ALA 215 -396 MET 212 ILE 214 -397 MET 212 ALA 215 -398 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -220.145898837571 - VDW energy between peptide-group centers: -176.575837403066 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.71741 - 2 VAL 7 ASN 28 -0.63947 - 3 VAL 7 THR 29 -0.56313 - 4 THR 8 LYS 27 -0.33320 - 5 PRO 9 LYS 27 -0.39695 - 6 LEU 10 ALA 26 -0.45229 - 7 LEU 10 GLN 55 -0.61914 - 8 LEU 10 GLY 56 -0.50715 - 9 SER 11 ILE 25 -0.56542 - 10 SER 11 GLN 55 -1.62489 - 11 LEU 12 THR 23 -0.61944 - 12 LEU 12 LEU 24 -0.53312 - 13 LEU 12 LEU 54 -0.36520 - 14 GLY 13 VAL 53 -0.84722 - 15 ILE 14 ILE 51 -0.35758 - 16 ILE 14 HIS 52 -0.74274 - 17 GLU 15 VAL 20 -0.68121 - 18 THR 16 GLY 18 -1.12739 - 19 THR 16 LEU 220 -0.36637 - 20 GLY 19 ARG 60 -0.49858 - 21 VAL 20 LYS 59 -0.52847 - 22 VAL 20 ARG 60 -0.76116 - 23 ALA 26 ASN 28 -0.53900 - 24 PRO 32 ILE 91 -0.41289 - 25 THR 33 ASP 90 -0.61075 - 26 LYS 34 PHE 89 -0.44396 - 27 HIS 35 THR 88 -0.49468 - 28 SER 36 VAL 87 -0.84084 - 29 PHE 39 GLN 84 -0.33948 - 30 PHE 39 ARG 219 -0.66073 - 31 THR 41 ARG 80 -0.32819 - 32 ALA 42 ARG 80 -0.45907 - 33 GLU 43 PRO 79 -1.51619 - 34 ASP 44 ALA 78 -0.34404 - 35 SER 47 ASP 73 -0.47591 - 36 SER 47 GLY 74 -0.44013 - 37 ALA 48 ASN 71 -0.54721 - 38 ALA 48 LEU 72 -0.60664 - 39 VAL 49 ASN 71 -0.44101 - 40 VAL 49 LEU 222 -0.31167 - 41 VAL 49 THR 223 -1.01877 - 42 SER 50 PHE 70 -0.45264 - 43 ILE 51 GLN 69 -0.46058 - 44 HIS 52 GLY 68 -0.67817 - 45 VAL 53 SER 66 -0.72864 - 46 LEU 54 ASN 64 -0.42593 - 47 LEU 54 LYS 65 -0.66738 - 48 ARG 60 ALA 62 -1.14066 - 49 ALA 61 ASP 63 -0.97296 - 50 PRO 79 GLY 81 -0.56305 - 51 ILE 85 ALA 101 -0.33620 - 52 GLU 86 ALA 101 -0.46272 - 53 PHE 89 HIS 98 -0.54081 - 54 ASP 90 LEU 97 -0.66489 - 55 ILE 91 GLY 95 -0.46023 - 56 ILE 91 ILE 96 -0.43575 - 57 ASP 92 ASP 94 -1.17911 - 58 ILE 96 ILE 114 -0.34838 - 59 LEU 97 THR 113 -0.52096 - 60 HIS 98 ILE 112 -0.52809 - 61 VAL 99 LYS 111 -0.55790 - 62 SER 100 GLU 109 -0.30676 - 63 SER 100 GLN 110 -0.54944 - 64 ALA 101 GLU 109 -0.38229 - 65 LYS 102 GLY 107 -0.85201 - 66 LYS 102 LYS 108 -0.75257 - 67 ASP 103 ASN 105 -0.96466 - 68 ASP 103 SER 106 -0.41134 - 69 LYS 115 SER 117 -1.05004 - 70 LEU 120 GLU 124 -0.46830 - 71 ASN 121 ASP 123 -1.39090 - 72 ASN 121 GLU 124 -1.09563 - 73 GLU 122 GLU 124 -3.13744 - 74 GLU 122 ILE 125 -0.37624 - 75 GLU 124 GLN 126 -0.82106 - 76 GLU 124 LYS 127 -0.56997 - 77 ILE 125 LYS 127 -2.09986 - 78 ILE 125 MET 128 -0.46478 - 79 GLN 126 MET 128 -1.64859 - 80 GLN 126 VAL 129 -1.01699 - 81 LYS 127 VAL 129 -1.18041 - 82 LYS 127 ARG 130 -0.50890 - 83 MET 128 ARG 130 -0.71578 - 84 MET 128 ASP 131 -0.38511 - 85 VAL 129 ASP 131 -1.02728 - 86 ASP 131 GLU 133 -1.02442 - 87 ASP 131 ALA 134 -0.44357 - 88 ALA 132 ALA 134 -1.02732 - 89 ALA 132 ASN 135 -0.91260 - 90 GLU 133 ASN 135 -3.47168 - 91 ASN 135 GLU 137 -0.76264 - 92 ASN 135 ALA 138 -0.36108 - 93 ALA 136 ALA 138 -1.02637 - 94 ALA 136 ASP 139 -0.67831 - 95 GLU 137 ASP 139 -3.77794 - 96 GLU 137 ARG 140 -1.11706 - 97 ALA 138 ARG 140 -0.97348 - 98 ALA 138 LYS 141 -0.61005 - 99 ASP 139 LYS 141 -1.24350 -100 LYS 141 GLU 143 -1.08593 -101 LYS 141 GLU 144 -0.42694 -102 PHE 142 GLU 144 -0.89772 -103 PHE 142 LEU 145 -0.54942 -104 GLU 143 LEU 145 -2.32651 -105 GLU 143 VAL 146 -0.68925 -106 GLU 144 VAL 146 -0.76526 -107 GLU 144 GLN 147 -0.46048 -108 LEU 145 GLN 147 -1.35562 -109 GLN 147 ARG 149 -0.81179 -110 GLN 147 ASN 150 -0.47383 -111 THR 148 ASN 150 -1.19687 -112 THR 148 GLN 151 -0.64526 -113 ARG 149 GLN 151 -5.21531 -114 ARG 149 GLY 152 -1.28421 -115 ASN 150 GLY 152 -0.90465 -116 GLN 151 ASP 153 -0.79518 -117 GLN 151 HIS 154 -0.34776 -118 GLY 152 HIS 154 -1.33631 -119 GLY 152 LEU 155 -0.58425 -120 ASP 153 LEU 155 -1.16173 -121 ASP 153 LEU 156 -0.48949 -122 HIS 154 LEU 156 -0.83402 -123 HIS 154 HIS 157 -0.43881 -124 LEU 155 HIS 157 -0.81435 -125 LEU 155 SER 158 -0.47994 -126 LEU 156 SER 158 -0.98021 -127 LEU 156 THR 159 -0.58247 -128 HIS 157 THR 159 -0.96050 -129 THR 159 LYS 161 -0.88694 -130 THR 159 GLN 162 -0.32062 -131 ARG 160 GLN 162 -0.50710 -132 LYS 161 VAL 163 -1.10096 -133 VAL 163 GLU 165 -0.96077 -134 VAL 163 ALA 166 -0.53537 -135 GLU 164 ALA 166 -3.55774 -136 ALA 166 ASP 168 -0.89693 -137 ALA 166 LYS 169 -0.45210 -138 GLY 167 LYS 169 -0.73031 -139 PRO 171 ASP 173 -1.08416 -140 PRO 171 ASP 174 -0.49020 -141 ALA 172 ASP 174 -1.03377 -142 ALA 172 LYS 175 -0.36943 -143 ASP 173 LYS 175 -0.72472 -144 ASP 174 THR 176 -0.93782 -145 LYS 175 ALA 177 -0.64895 -146 LYS 175 ILE 178 -0.35664 -147 THR 176 ILE 178 -0.88691 -148 THR 176 GLU 179 -0.43953 -149 ALA 177 GLU 179 -1.17033 -150 ALA 177 SER 180 -0.59153 -151 ILE 178 SER 180 -1.32486 -152 ILE 178 ALA 181 -0.63727 -153 GLU 179 ALA 181 -0.99318 -154 GLU 179 LEU 182 -0.39911 -155 SER 180 LEU 182 -1.02998 -156 SER 180 THR 183 -0.41302 -157 ALA 181 THR 183 -1.16587 -158 ALA 181 ALA 184 -0.52145 -159 LEU 182 ALA 184 -1.10046 -160 LEU 182 LEU 185 -0.49062 -161 THR 183 LEU 185 -1.08907 -162 THR 183 GLU 186 -0.40796 -163 ALA 184 GLU 186 -1.04416 -164 ALA 184 THR 187 -0.45680 -165 LEU 185 THR 187 -1.08469 -166 LEU 185 ALA 188 -0.40916 -167 GLU 186 ALA 188 -0.85593 -168 GLU 186 LEU 189 -0.33454 -169 THR 187 LEU 189 -1.17496 -170 ALA 188 LYS 190 -0.95580 -171 ASP 193 ALA 195 -1.06599 -172 ASP 193 ALA 196 -0.35039 -173 LYS 194 ALA 196 -0.79218 -174 LYS 194 ILE 197 -0.48696 -175 ALA 195 ILE 197 -1.39013 -176 ALA 195 GLU 198 -0.80047 -177 ALA 196 GLU 198 -1.40661 -178 ILE 197 ALA 199 -0.56053 -179 GLU 198 LYS 200 -0.68448 -180 GLU 198 MET 201 -0.38075 -181 ALA 199 MET 201 -1.19924 -182 ALA 199 GLN 202 -0.68311 -183 LYS 200 GLN 202 -2.36835 -184 LYS 200 GLU 203 -0.76062 -185 MET 201 GLU 203 -0.94396 -186 MET 201 LEU 204 -0.41605 -187 GLN 202 LEU 204 -0.98352 -188 GLN 202 ALA 205 -0.50719 -189 GLU 203 ALA 205 -1.13757 -190 GLU 203 GLN 206 -0.42931 -191 LEU 204 GLN 206 -1.06018 -192 LEU 204 VAL 207 -0.42848 -193 ALA 205 VAL 207 -0.64917 -194 SER 208 LYS 210 -0.85199 -195 SER 208 LEU 211 -0.33250 -196 GLN 209 LEU 211 -0.74618 -197 GLN 209 MET 212 -0.37208 -198 LYS 210 MET 212 -1.34993 -199 LYS 210 GLU 213 -0.52409 -200 LEU 211 GLU 213 -1.25555 -201 LEU 211 ILE 214 -0.62802 -202 MET 212 ILE 214 -1.13372 -203 MET 212 ALA 215 -0.46112 -204 GLU 213 ALA 215 -0.78689 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.71741 - 2 VAL 7 ASN 28 -0.63947 - 3 PRO 9 LYS 27 -0.39695 - 4 LEU 10 ALA 26 -0.45229 - 5 LEU 10 GLY 56 -0.50715 - 6 SER 11 ILE 25 -0.56542 - 7 SER 11 GLN 55 -1.62489 - 8 LEU 12 THR 23 -0.61944 - 9 LEU 12 LEU 54 -0.36520 - 10 GLY 13 VAL 53 -0.84722 - 11 ILE 14 HIS 52 -0.74274 - 12 GLU 15 VAL 20 -0.68121 - 13 THR 16 GLY 18 -1.12739 - 14 THR 16 LEU 220 -0.36637 - 15 VAL 20 ARG 60 -0.76116 - 16 ALA 26 ASN 28 -0.53900 - 17 PRO 32 ILE 91 -0.41289 - 18 THR 33 ASP 90 -0.61075 - 19 LYS 34 PHE 89 -0.44396 - 20 HIS 35 THR 88 -0.49468 - 21 SER 36 VAL 87 -0.84084 - 22 PHE 39 GLN 84 -0.33948 - 23 PHE 39 ARG 219 -0.66073 - 24 ALA 42 ARG 80 -0.45907 - 25 GLU 43 PRO 79 -1.51619 - 26 ASP 44 ALA 78 -0.34404 - 27 SER 47 ASP 73 -0.47591 - 28 ALA 48 LEU 72 -0.60664 - 29 VAL 49 ASN 71 -0.44101 - 30 VAL 49 THR 223 -1.01877 - 31 SER 50 PHE 70 -0.45264 - 32 ILE 51 GLN 69 -0.46058 - 33 HIS 52 GLY 68 -0.67817 - 34 VAL 53 SER 66 -0.72864 - 35 LEU 54 LYS 65 -0.66738 - 36 ARG 60 ALA 62 -1.14066 - 37 ALA 61 ASP 63 -0.97296 - 38 PRO 79 GLY 81 -0.56305 - 39 GLU 86 ALA 101 -0.46272 - 40 PHE 89 HIS 98 -0.54081 - 41 ASP 90 LEU 97 -0.66489 - 42 ILE 91 GLY 95 -0.46023 - 43 ASP 92 ASP 94 -1.17911 - 44 ILE 96 ILE 114 -0.34838 - 45 LEU 97 THR 113 -0.52096 - 46 HIS 98 ILE 112 -0.52809 - 47 VAL 99 LYS 111 -0.55790 - 48 SER 100 GLN 110 -0.54944 - 49 ALA 101 GLU 109 -0.38229 - 50 LYS 102 GLY 107 -0.85201 - 51 ASP 103 ASN 105 -0.96466 - 52 ASP 103 SER 106 -0.41134 - 53 LYS 115 SER 117 -1.05004 - 54 LEU 120 GLU 124 -0.46830 - 55 ASN 121 ASP 123 -1.39090 - 56 ASN 121 GLU 124 -1.09563 - 57 GLU 122 GLU 124 -3.13744 - 58 GLU 122 ILE 125 -0.37624 - 59 GLU 124 GLN 126 -0.82106 - 60 GLU 124 LYS 127 -0.56997 - 61 ILE 125 LYS 127 -2.09986 - 62 ILE 125 MET 128 -0.46478 - 63 GLN 126 MET 128 -1.64859 - 64 GLN 126 VAL 129 -1.01699 - 65 LYS 127 VAL 129 -1.18041 - 66 LYS 127 ARG 130 -0.50890 - 67 MET 128 ARG 130 -0.71578 - 68 MET 128 ASP 131 -0.38511 - 69 VAL 129 ASP 131 -1.02728 - 70 ASP 131 GLU 133 -1.02442 - 71 ASP 131 ALA 134 -0.44357 - 72 ALA 132 ALA 134 -1.02732 - 73 ALA 132 ASN 135 -0.91260 - 74 GLU 133 ASN 135 -3.47168 - 75 ASN 135 GLU 137 -0.76264 - 76 ASN 135 ALA 138 -0.36108 - 77 ALA 136 ALA 138 -1.02637 - 78 ALA 136 ASP 139 -0.67831 - 79 GLU 137 ASP 139 -3.77794 - 80 GLU 137 ARG 140 -1.11706 - 81 ALA 138 ARG 140 -0.97348 - 82 ALA 138 LYS 141 -0.61005 - 83 ASP 139 LYS 141 -1.24350 - 84 LYS 141 GLU 143 -1.08593 - 85 LYS 141 GLU 144 -0.42694 - 86 PHE 142 GLU 144 -0.89772 - 87 PHE 142 LEU 145 -0.54942 - 88 GLU 143 LEU 145 -2.32651 - 89 GLU 143 VAL 146 -0.68925 - 90 GLU 144 VAL 146 -0.76526 - 91 GLU 144 GLN 147 -0.46048 - 92 LEU 145 GLN 147 -1.35562 - 93 GLN 147 ARG 149 -0.81179 - 94 GLN 147 ASN 150 -0.47383 - 95 THR 148 ASN 150 -1.19687 - 96 THR 148 GLN 151 -0.64526 - 97 ARG 149 GLN 151 -5.21531 - 98 ARG 149 GLY 152 -1.28421 - 99 ASN 150 GLY 152 -0.90465 -100 GLN 151 ASP 153 -0.79518 -101 GLN 151 HIS 154 -0.34776 -102 GLY 152 HIS 154 -1.33631 -103 GLY 152 LEU 155 -0.58425 -104 ASP 153 LEU 155 -1.16173 -105 ASP 153 LEU 156 -0.48949 -106 HIS 154 LEU 156 -0.83402 -107 HIS 154 HIS 157 -0.43881 -108 LEU 155 HIS 157 -0.81435 -109 LEU 155 SER 158 -0.47994 -110 LEU 156 SER 158 -0.98021 -111 LEU 156 THR 159 -0.58247 -112 HIS 157 THR 159 -0.96050 -113 THR 159 LYS 161 -0.88694 -114 THR 159 GLN 162 -0.32062 -115 ARG 160 GLN 162 -0.50710 -116 LYS 161 VAL 163 -1.10096 -117 VAL 163 GLU 165 -0.96077 -118 VAL 163 ALA 166 -0.53537 -119 GLU 164 ALA 166 -3.55774 -120 ALA 166 ASP 168 -0.89693 -121 ALA 166 LYS 169 -0.45210 -122 GLY 167 LYS 169 -0.73031 -123 PRO 171 ASP 173 -1.08416 -124 PRO 171 ASP 174 -0.49020 -125 ALA 172 ASP 174 -1.03377 -126 ALA 172 LYS 175 -0.36943 -127 ASP 173 LYS 175 -0.72472 -128 ASP 174 THR 176 -0.93782 -129 LYS 175 ALA 177 -0.64895 -130 LYS 175 ILE 178 -0.35664 -131 THR 176 ILE 178 -0.88691 -132 THR 176 GLU 179 -0.43953 -133 ALA 177 GLU 179 -1.17033 -134 ALA 177 SER 180 -0.59153 -135 ILE 178 SER 180 -1.32486 -136 ILE 178 ALA 181 -0.63727 -137 GLU 179 ALA 181 -0.99318 -138 GLU 179 LEU 182 -0.39911 -139 SER 180 LEU 182 -1.02998 -140 SER 180 THR 183 -0.41302 -141 ALA 181 THR 183 -1.16587 -142 ALA 181 ALA 184 -0.52145 -143 LEU 182 ALA 184 -1.10046 -144 LEU 182 LEU 185 -0.49062 -145 THR 183 LEU 185 -1.08907 -146 THR 183 GLU 186 -0.40796 -147 ALA 184 GLU 186 -1.04416 -148 ALA 184 THR 187 -0.45680 -149 LEU 185 THR 187 -1.08469 -150 LEU 185 ALA 188 -0.40916 -151 GLU 186 ALA 188 -0.85593 -152 GLU 186 LEU 189 -0.33454 -153 THR 187 LEU 189 -1.17496 -154 ALA 188 LYS 190 -0.95580 -155 ASP 193 ALA 195 -1.06599 -156 ASP 193 ALA 196 -0.35039 -157 LYS 194 ALA 196 -0.79218 -158 LYS 194 ILE 197 -0.48696 -159 ALA 195 ILE 197 -1.39013 -160 ALA 195 GLU 198 -0.80047 -161 ALA 196 GLU 198 -1.40661 -162 ILE 197 ALA 199 -0.56053 -163 GLU 198 LYS 200 -0.68448 -164 GLU 198 MET 201 -0.38075 -165 ALA 199 MET 201 -1.19924 -166 ALA 199 GLN 202 -0.68311 -167 LYS 200 GLN 202 -2.36835 -168 LYS 200 GLU 203 -0.76062 -169 MET 201 GLU 203 -0.94396 -170 MET 201 LEU 204 -0.41605 -171 GLN 202 LEU 204 -0.98352 -172 GLN 202 ALA 205 -0.50719 -173 GLU 203 ALA 205 -1.13757 -174 GLU 203 GLN 206 -0.42931 -175 LEU 204 GLN 206 -1.06018 -176 LEU 204 VAL 207 -0.42848 -177 ALA 205 VAL 207 -0.64917 -178 SER 208 LYS 210 -0.85199 -179 SER 208 LEU 211 -0.33250 -180 GLN 209 LEU 211 -0.74618 -181 GLN 209 MET 212 -0.37208 -182 LYS 210 MET 212 -1.34993 -183 LYS 210 GLU 213 -0.52409 -184 LEU 211 GLU 213 -1.25555 -185 LEU 211 ILE 214 -0.62802 -186 MET 212 ILE 214 -1.13372 -187 MET 212 ALA 215 -0.46112 -188 GLU 213 ALA 215 -0.78689 -Helix 1 123 131 -Helix 2 135 142 -Helix 3 150 159 -Helix 4 174 190 -Helix 5 193 199 -Helix 6 200 208 -Helix 7 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 14 56 51 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 41 44 80 77 -antiparallel beta 5 46 52 73 67 -antiparallel beta 6 95 101 114 108 - UNRES seq: - beta 9 12 28 25 - beta 10 15 57 52 - beta 32 37 92 87 - beta 42 45 81 78 - beta 47 53 74 68 - beta 96 102 115 109 - helix 124 132 - helix 136 143 - helix 151 160 - helix 175 191 - helix 194 200 - helix 201 209 - helix 210 216 - roznica 0.430407907109100 1 - roznica 0.437368637749715 1 - roznica 0.444322377509469 1 - roznica 0.451267813853947 1 - roznica 0.458195599690067 1 - roznica 0.465091719095324 1 - roznica 0.471941905597843 1 - roznica 0.478733811678394 1 - roznica 0.485457064078494 1 - roznica 0.492102585042673 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 LEU 5 THR 30 - 3 ASP 6 THR 29 - 4 ASP 6 THR 30 - 5 VAL 7 PRO 9 - 6 VAL 7 LYS 27 - 7 VAL 7 ASN 28 - 8 VAL 7 THR 29 - 9 VAL 7 THR 30 - 10 THR 8 LEU 10 - 11 THR 8 LYS 27 - 12 THR 8 ASN 28 - 13 PRO 9 LYS 27 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 ILE 14 VAL 53 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 MET 17 LEU 221 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 VAL 20 ALA 61 - 58 THR 23 ILE 25 - 59 ALA 26 ASN 28 - 60 LYS 27 THR 29 - 61 THR 30 PRO 32 - 62 ILE 31 ILE 91 - 63 ILE 31 ASP 92 - 64 PRO 32 ASP 90 - 65 PRO 32 ILE 91 - 66 THR 33 PHE 89 - 67 THR 33 ASP 90 - 68 LYS 34 THR 88 - 69 LYS 34 PHE 89 - 70 HIS 35 VAL 87 - 71 HIS 35 THR 88 - 72 SER 36 GLU 86 - 73 SER 36 VAL 87 - 74 GLN 37 GLU 86 - 75 VAL 38 GLN 84 - 76 VAL 38 ASN 218 - 77 VAL 38 ARG 219 - 78 PHE 39 PRO 83 - 79 PHE 39 GLN 84 - 80 PHE 39 ASN 218 - 81 PHE 39 ARG 219 - 82 PHE 39 LEU 220 - 83 SER 40 ALA 42 - 84 SER 40 ARG 80 - 85 SER 40 GLY 81 - 86 SER 40 MET 82 - 87 SER 40 PRO 83 - 88 SER 40 ARG 219 - 89 SER 40 LEU 220 - 90 THR 41 GLU 43 - 91 THR 41 ARG 80 - 92 THR 41 LEU 220 - 93 THR 41 LEU 221 - 94 ALA 42 PRO 79 - 95 ALA 42 ARG 80 - 96 GLU 43 ASN 45 - 97 GLU 43 ALA 78 - 98 GLU 43 PRO 79 - 99 GLU 43 ARG 80 -100 ASP 44 GLN 46 -101 ASP 44 PRO 77 -102 ASP 44 ALA 78 -103 ASP 44 PRO 79 -104 ASN 45 SER 47 -105 ASN 45 PRO 77 -106 GLN 46 ALA 48 -107 SER 47 LEU 72 -108 SER 47 ASP 73 -109 SER 47 GLY 74 -110 SER 47 ILE 75 -111 ALA 48 ASN 71 -112 ALA 48 LEU 72 -113 ALA 48 ASP 73 -114 ALA 48 THR 223 -115 VAL 49 PHE 70 -116 VAL 49 ASN 71 -117 VAL 49 LEU 222 -118 VAL 49 THR 223 -119 SER 50 GLN 69 -120 SER 50 PHE 70 -121 SER 50 ASN 71 -122 ILE 51 GLY 68 -123 ILE 51 GLN 69 -124 HIS 52 SER 66 -125 HIS 52 LEU 67 -126 HIS 52 GLY 68 -127 HIS 52 GLN 69 -128 VAL 53 LYS 65 -129 VAL 53 SER 66 -130 VAL 53 LEU 67 -131 LEU 54 ASN 64 -132 LEU 54 LYS 65 -133 LEU 54 SER 66 -134 GLN 55 ASN 64 -135 ARG 58 ARG 60 -136 LYS 59 ALA 61 -137 ARG 60 ALA 62 -138 ARG 60 ASP 63 -139 ALA 61 ASP 63 -140 ALA 62 ASN 64 -141 LYS 65 LEU 67 -142 SER 66 GLY 68 -143 LEU 72 GLY 74 -144 ASP 73 ILE 75 -145 ILE 75 PRO 77 -146 ALA 78 ARG 80 -147 PRO 79 GLY 81 -148 ARG 80 MET 82 -149 GLY 81 PRO 83 -150 PRO 83 ILE 85 -151 ILE 85 ALA 101 -152 ILE 85 LYS 102 -153 GLU 86 SER 100 -154 GLU 86 ALA 101 -155 VAL 87 SER 100 -156 THR 88 HIS 98 -157 THR 88 VAL 99 -158 PHE 89 LEU 97 -159 PHE 89 HIS 98 -160 ASP 90 ILE 96 -161 ASP 90 LEU 97 -162 ASP 90 HIS 98 -163 ILE 91 ALA 93 -164 ILE 91 ASP 94 -165 ILE 91 GLY 95 -166 ILE 91 ILE 96 -167 ILE 91 LEU 97 -168 ASP 92 ASP 94 -169 ASP 92 GLY 95 -170 ALA 93 GLY 95 -171 GLY 95 LYS 115 -172 ILE 96 THR 113 -173 ILE 96 ILE 114 -174 ILE 96 LYS 115 -175 LEU 97 ILE 112 -176 LEU 97 THR 113 -177 HIS 98 LYS 111 -178 HIS 98 ILE 112 -179 HIS 98 THR 113 -180 VAL 99 GLN 110 -181 VAL 99 LYS 111 -182 SER 100 GLU 109 -183 SER 100 GLN 110 -184 ALA 101 LYS 108 -185 ALA 101 GLU 109 -186 LYS 102 LYS 104 -187 LYS 102 ASN 105 -188 LYS 102 SER 106 -189 LYS 102 GLY 107 -190 LYS 102 LYS 108 -191 ASP 103 ASN 105 -192 ASP 103 SER 106 -193 ASP 103 GLY 107 -194 LYS 104 SER 106 -195 ASN 105 GLY 107 -196 SER 106 LYS 108 -197 ILE 114 ALA 116 -198 ILE 114 SER 117 -199 LYS 115 SER 117 -200 ALA 116 SER 118 -201 GLY 119 ASN 121 -202 LEU 120 GLU 122 -203 LEU 120 ASP 123 -204 LEU 120 GLU 124 -205 ASN 121 ASP 123 -206 ASN 121 GLU 124 -207 GLU 122 GLU 124 -208 GLU 122 ILE 125 -209 ASP 123 ILE 125 -210 ASP 123 GLN 126 -211 GLU 124 GLN 126 -212 GLU 124 LYS 127 -213 ILE 125 LYS 127 -214 ILE 125 MET 128 -215 ILE 125 VAL 129 -216 GLN 126 MET 128 -217 GLN 126 VAL 129 -218 GLN 126 ARG 130 -219 LYS 127 VAL 129 -220 LYS 127 ARG 130 -221 LYS 127 ASP 131 -222 MET 128 ARG 130 -223 MET 128 ASP 131 -224 VAL 129 ASP 131 -225 VAL 129 ALA 132 -226 ARG 130 ALA 132 -227 ARG 130 GLU 133 -228 ASP 131 GLU 133 -229 ASP 131 ALA 134 -230 ASP 131 ASN 135 -231 ALA 132 ALA 134 -232 ALA 132 ASN 135 -233 GLU 133 ASN 135 -234 GLU 133 ALA 136 -235 ALA 134 ALA 136 -236 ASN 135 GLU 137 -237 ASN 135 ALA 138 -238 ALA 136 ALA 138 -239 ALA 136 ASP 139 -240 ALA 136 ARG 140 -241 GLU 137 ASP 139 -242 GLU 137 ARG 140 -243 GLU 137 LYS 141 -244 ALA 138 ARG 140 -245 ALA 138 LYS 141 -246 ASP 139 LYS 141 -247 ASP 139 PHE 142 -248 ARG 140 PHE 142 -249 ARG 140 GLU 143 -250 LYS 141 GLU 143 -251 LYS 141 GLU 144 -252 PHE 142 GLU 144 -253 PHE 142 LEU 145 -254 PHE 142 VAL 146 -255 GLU 143 LEU 145 -256 GLU 143 VAL 146 -257 GLU 143 GLN 147 -258 GLU 144 VAL 146 -259 GLU 144 GLN 147 -260 LEU 145 GLN 147 -261 LEU 145 THR 148 -262 VAL 146 THR 148 -263 VAL 146 ARG 149 -264 VAL 146 ASN 150 -265 GLN 147 ARG 149 -266 GLN 147 ASN 150 -267 THR 148 ASN 150 -268 THR 148 GLN 151 -269 THR 148 GLY 152 -270 ARG 149 GLN 151 -271 ARG 149 GLY 152 -272 ARG 149 ASP 153 -273 ASN 150 GLY 152 -274 ASN 150 ASP 153 -275 GLN 151 ASP 153 -276 GLN 151 HIS 154 -277 GLY 152 HIS 154 -278 GLY 152 LEU 155 -279 GLY 152 LEU 156 -280 ASP 153 LEU 155 -281 ASP 153 LEU 156 -282 ASP 153 HIS 157 -283 HIS 154 LEU 156 -284 HIS 154 HIS 157 -285 HIS 154 SER 158 -286 LEU 155 HIS 157 -287 LEU 155 SER 158 -288 LEU 155 THR 159 -289 LEU 156 SER 158 -290 LEU 156 THR 159 -291 HIS 157 THR 159 -292 HIS 157 ARG 160 -293 SER 158 ARG 160 -294 SER 158 LYS 161 -295 SER 158 GLN 162 -296 THR 159 LYS 161 -297 THR 159 GLN 162 -298 ARG 160 GLN 162 -299 ARG 160 VAL 163 -300 LYS 161 VAL 163 -301 LYS 161 GLU 164 -302 GLN 162 GLU 164 -303 GLN 162 GLU 165 -304 VAL 163 GLU 165 -305 VAL 163 ALA 166 -306 GLU 164 ALA 166 -307 GLU 164 GLY 167 -308 GLU 165 GLY 167 -309 ALA 166 ASP 168 -310 ALA 166 LYS 169 -311 GLY 167 LYS 169 -312 ASP 168 LEU 170 -313 LEU 170 ALA 172 -314 LEU 170 ASP 174 -315 PRO 171 ASP 173 -316 PRO 171 ASP 174 -317 ALA 172 ASP 174 -318 ALA 172 LYS 175 -319 ASP 173 LYS 175 -320 ASP 173 THR 176 -321 ASP 174 THR 176 -322 ASP 174 ALA 177 -323 LYS 175 ALA 177 -324 LYS 175 ILE 178 -325 LYS 175 GLU 179 -326 THR 176 ILE 178 -327 THR 176 GLU 179 -328 ALA 177 GLU 179 -329 ALA 177 SER 180 -330 ALA 177 ALA 181 -331 ILE 178 SER 180 -332 ILE 178 ALA 181 -333 ILE 178 LEU 182 -334 GLU 179 ALA 181 -335 GLU 179 LEU 182 -336 SER 180 LEU 182 -337 SER 180 THR 183 -338 ALA 181 THR 183 -339 ALA 181 ALA 184 -340 ALA 181 LEU 185 -341 LEU 182 ALA 184 -342 LEU 182 LEU 185 -343 THR 183 LEU 185 -344 THR 183 GLU 186 -345 ALA 184 GLU 186 -346 ALA 184 THR 187 -347 LEU 185 THR 187 -348 LEU 185 ALA 188 -349 GLU 186 ALA 188 -350 GLU 186 LEU 189 -351 THR 187 LEU 189 -352 THR 187 LYS 190 -353 ALA 188 LYS 190 -354 LEU 189 GLY 191 -355 GLY 191 ASP 193 -356 GLU 192 LYS 194 -357 ASP 193 ALA 195 -358 ASP 193 ALA 196 -359 LYS 194 ALA 196 -360 LYS 194 ILE 197 -361 LYS 194 GLU 198 -362 ALA 195 ILE 197 -363 ALA 195 GLU 198 -364 ALA 196 GLU 198 -365 ALA 196 ALA 199 -366 ILE 197 ALA 199 -367 ILE 197 LYS 200 -368 GLU 198 LYS 200 -369 GLU 198 MET 201 -370 ALA 199 MET 201 -371 ALA 199 GLN 202 -372 ALA 199 GLU 203 -373 LYS 200 GLN 202 -374 LYS 200 GLU 203 -375 LYS 200 LEU 204 -376 MET 201 GLU 203 -377 MET 201 LEU 204 -378 MET 201 ALA 205 -379 GLN 202 LEU 204 -380 GLN 202 ALA 205 -381 GLU 203 ALA 205 -382 GLU 203 GLN 206 -383 LEU 204 GLN 206 -384 LEU 204 VAL 207 -385 ALA 205 VAL 207 -386 ALA 205 SER 208 -387 GLN 206 SER 208 -388 VAL 207 GLN 209 -389 SER 208 LYS 210 -390 SER 208 LEU 211 -391 GLN 209 LEU 211 -392 GLN 209 MET 212 -393 LYS 210 MET 212 -394 LYS 210 GLU 213 -395 LYS 210 ILE 214 -396 LEU 211 GLU 213 -397 LEU 211 ILE 214 -398 LEU 211 ALA 215 -399 MET 212 ILE 214 -400 MET 212 ALA 215 -401 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -228.150988609073 - VDW energy between peptide-group centers: 20.6974192548139 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.70494 - 2 VAL 7 ASN 28 -0.62478 - 3 VAL 7 THR 29 -0.58732 - 4 THR 8 LYS 27 -0.32284 - 5 PRO 9 LYS 27 -0.39039 - 6 LEU 10 ALA 26 -0.46940 - 7 LEU 10 GLN 55 -0.66309 - 8 LEU 10 GLY 56 -0.53617 - 9 SER 11 ILE 25 -0.59418 - 10 SER 11 GLN 55 -1.72235 - 11 LEU 12 THR 23 -0.55722 - 12 LEU 12 LEU 24 -0.46800 - 13 LEU 12 LEU 54 -0.41202 - 14 GLY 13 MET 21 -0.32866 - 15 GLY 13 THR 22 -0.30558 - 16 GLY 13 VAL 53 -0.72914 - 17 ILE 14 HIS 52 -0.56197 - 18 GLU 15 GLY 19 -0.30690 - 19 GLU 15 VAL 20 -0.77689 - 20 THR 16 GLY 18 -1.56602 - 21 GLY 19 ARG 60 -0.50490 - 22 VAL 20 LYS 59 -0.52148 - 23 VAL 20 ARG 60 -0.72296 - 24 ALA 26 ASN 28 -0.54762 - 25 PRO 32 ILE 91 -0.40937 - 26 THR 33 ASP 90 -0.58942 - 27 LYS 34 PHE 89 -0.41019 - 28 HIS 35 THR 88 -0.49013 - 29 SER 36 VAL 87 -0.86168 - 30 PHE 39 ARG 219 -0.69675 - 31 THR 41 ARG 80 -0.31830 - 32 ALA 42 ARG 80 -0.51197 - 33 GLU 43 PRO 79 -1.77353 - 34 ASP 44 ALA 78 -0.33420 - 35 SER 47 ASP 73 -0.45284 - 36 SER 47 GLY 74 -0.47225 - 37 ALA 48 ASN 71 -0.48680 - 38 ALA 48 LEU 72 -0.75568 - 39 VAL 49 ASN 71 -0.47337 - 40 VAL 49 THR 223 -0.96264 - 41 SER 50 PHE 70 -0.48917 - 42 ILE 51 GLN 69 -0.49526 - 43 HIS 52 GLY 68 -0.74266 - 44 VAL 53 SER 66 -0.86971 - 45 LEU 54 ASN 64 -0.42107 - 46 LEU 54 LYS 65 -0.66869 - 47 ARG 60 ALA 62 -1.16253 - 48 ALA 61 ASP 63 -0.97724 - 49 PRO 79 GLY 81 -0.56996 - 50 ILE 85 ALA 101 -0.49091 - 51 GLU 86 ALA 101 -0.47173 - 52 PHE 89 HIS 98 -0.53932 - 53 ASP 90 LEU 97 -0.66286 - 54 ILE 91 GLY 95 -0.46147 - 55 ILE 91 ILE 96 -0.43585 - 56 ASP 92 ASP 94 -1.20485 - 57 ILE 96 ILE 114 -0.33237 - 58 LEU 97 THR 113 -0.52665 - 59 HIS 98 ILE 112 -0.52666 - 60 VAL 99 LYS 111 -0.59848 - 61 SER 100 GLU 109 -0.35815 - 62 SER 100 GLN 110 -0.59148 - 63 ALA 101 GLU 109 -0.35323 - 64 LYS 102 GLY 107 -0.93566 - 65 LYS 102 LYS 108 -0.63633 - 66 ASP 103 ASN 105 -0.82244 - 67 ASP 103 SER 106 -0.35023 - 68 LYS 115 SER 117 -1.07291 - 69 LEU 120 GLU 124 -0.49573 - 70 ASN 121 ASP 123 -1.46695 - 71 ASN 121 GLU 124 -1.26798 - 72 GLU 122 GLU 124 -3.75722 - 73 GLU 122 ILE 125 -0.38122 - 74 GLU 124 GLN 126 -0.72216 - 75 GLU 124 LYS 127 -0.53660 - 76 ILE 125 LYS 127 -2.23920 - 77 ILE 125 MET 128 -0.42550 - 78 GLN 126 MET 128 -1.89975 - 79 GLN 126 VAL 129 -1.15753 - 80 LYS 127 VAL 129 -1.16749 - 81 LYS 127 ARG 130 -0.52894 - 82 MET 128 ARG 130 -0.74977 - 83 MET 128 ASP 131 -0.41533 - 84 VAL 129 ASP 131 -1.05392 - 85 ASP 131 GLU 133 -0.92929 - 86 ASP 131 ALA 134 -0.41579 - 87 ALA 132 ALA 134 -0.99417 - 88 ALA 132 ASN 135 -0.98972 - 89 GLU 133 ASN 135 -4.46545 - 90 ASN 135 GLU 137 -0.70795 - 91 ASN 135 ALA 138 -0.34565 - 92 ALA 136 ALA 138 -1.06779 - 93 ALA 136 ASP 139 -0.66638 - 94 GLU 137 ASP 139 -4.57457 - 95 GLU 137 ARG 140 -1.28295 - 96 ALA 138 ARG 140 -1.06408 - 97 ALA 138 LYS 141 -0.65487 - 98 ASP 139 LYS 141 -1.24804 - 99 LYS 141 GLU 143 -1.02638 -100 LYS 141 GLU 144 -0.41699 -101 PHE 142 GLU 144 -0.89092 -102 PHE 142 LEU 145 -0.52048 -103 GLU 143 LEU 145 -2.73319 -104 GLU 143 VAL 146 -0.71867 -105 GLU 144 VAL 146 -0.70159 -106 GLU 144 GLN 147 -0.45056 -107 LEU 145 GLN 147 -1.42069 -108 GLN 147 ARG 149 -0.76226 -109 GLN 147 ASN 150 -0.46793 -110 THR 148 ASN 150 -1.21694 -111 THR 148 GLN 151 -0.54770 -112 ARG 149 GLN 151 -7.08673 -113 ARG 149 GLY 152 -1.40689 -114 ASN 150 GLY 152 -0.90223 -115 GLN 151 ASP 153 -0.80949 -116 GLN 151 HIS 154 -0.34807 -117 GLY 152 HIS 154 -1.53012 -118 GLY 152 LEU 155 -0.60537 -119 ASP 153 LEU 155 -1.19177 -120 ASP 153 LEU 156 -0.48824 -121 HIS 154 LEU 156 -0.83149 -122 HIS 154 HIS 157 -0.43647 -123 LEU 155 HIS 157 -0.85119 -124 LEU 155 SER 158 -0.50214 -125 LEU 156 SER 158 -1.04183 -126 LEU 156 THR 159 -0.62249 -127 HIS 157 THR 159 -0.96109 -128 THR 159 LYS 161 -0.85722 -129 THR 159 GLN 162 -0.30319 -130 LYS 161 VAL 163 -1.06348 -131 VAL 163 GLU 165 -0.83097 -132 VAL 163 ALA 166 -0.51945 -133 GLU 164 ALA 166 -4.13076 -134 ALA 166 ASP 168 -0.93438 -135 ALA 166 LYS 169 -0.47441 -136 GLY 167 LYS 169 -0.78581 -137 PRO 171 ASP 173 -1.16034 -138 PRO 171 ASP 174 -0.52234 -139 ALA 172 ASP 174 -1.09174 -140 ALA 172 LYS 175 -0.37491 -141 ASP 173 LYS 175 -0.75191 -142 ASP 174 THR 176 -0.94604 -143 LYS 175 ALA 177 -0.63523 -144 LYS 175 ILE 178 -0.35239 -145 THR 176 ILE 178 -0.95142 -146 THR 176 GLU 179 -0.46263 -147 ALA 177 GLU 179 -1.20597 -148 ALA 177 SER 180 -0.62238 -149 ILE 178 SER 180 -1.41336 -150 ILE 178 ALA 181 -0.63562 -151 GLU 179 ALA 181 -0.95530 -152 GLU 179 LEU 182 -0.39147 -153 SER 180 LEU 182 -1.04906 -154 SER 180 THR 183 -0.40616 -155 ALA 181 THR 183 -1.20751 -156 ALA 181 ALA 184 -0.51903 -157 LEU 182 ALA 184 -1.09902 -158 LEU 182 LEU 185 -0.49164 -159 THR 183 LEU 185 -1.12898 -160 THR 183 GLU 186 -0.41656 -161 ALA 184 GLU 186 -1.10380 -162 ALA 184 THR 187 -0.46924 -163 LEU 185 THR 187 -1.10281 -164 LEU 185 ALA 188 -0.40662 -165 GLU 186 ALA 188 -0.85017 -166 GLU 186 LEU 189 -0.33547 -167 THR 187 LEU 189 -1.22233 -168 ALA 188 LYS 190 -0.97383 -169 ASP 193 ALA 195 -1.07176 -170 ASP 193 ALA 196 -0.34372 -171 LYS 194 ALA 196 -0.77262 -172 LYS 194 ILE 197 -0.49131 -173 ALA 195 ILE 197 -1.49362 -174 ALA 195 GLU 198 -0.85288 -175 ALA 196 GLU 198 -1.43971 -176 ILE 197 ALA 199 -0.55710 -177 GLU 198 LYS 200 -0.65169 -178 GLU 198 MET 201 -0.37712 -179 ALA 199 MET 201 -1.36794 -180 ALA 199 GLN 202 -0.69923 -181 LYS 200 GLN 202 -2.70324 -182 LYS 200 GLU 203 -0.77557 -183 MET 201 GLU 203 -0.96179 -184 MET 201 LEU 204 -0.39557 -185 GLN 202 LEU 204 -1.00260 -186 GLN 202 ALA 205 -0.50501 -187 GLU 203 ALA 205 -1.14084 -188 GLU 203 GLN 206 -0.43641 -189 LEU 204 GLN 206 -1.13959 -190 LEU 204 VAL 207 -0.44090 -191 ALA 205 VAL 207 -0.67336 -192 SER 208 LYS 210 -0.85049 -193 SER 208 LEU 211 -0.31955 -194 GLN 209 LEU 211 -0.72615 -195 GLN 209 MET 212 -0.36356 -196 LYS 210 MET 212 -1.37547 -197 LYS 210 GLU 213 -0.53930 -198 LEU 211 GLU 213 -1.30691 -199 LEU 211 ILE 214 -0.65162 -200 MET 212 ILE 214 -1.14999 -201 MET 212 ALA 215 -0.45795 -202 GLU 213 ALA 215 -0.76408 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.70494 - 2 VAL 7 ASN 28 -0.62478 - 3 PRO 9 LYS 27 -0.39039 - 4 LEU 10 ALA 26 -0.46940 - 5 LEU 10 GLY 56 -0.53617 - 6 SER 11 ILE 25 -0.59418 - 7 SER 11 GLN 55 -1.72235 - 8 LEU 12 THR 23 -0.55722 - 9 LEU 12 LEU 54 -0.41202 - 10 GLY 13 MET 21 -0.32866 - 11 GLY 13 VAL 53 -0.72914 - 12 ILE 14 HIS 52 -0.56197 - 13 GLU 15 VAL 20 -0.77689 - 14 THR 16 GLY 18 -1.56602 - 15 VAL 20 ARG 60 -0.72296 - 16 ALA 26 ASN 28 -0.54762 - 17 PRO 32 ILE 91 -0.40937 - 18 THR 33 ASP 90 -0.58942 - 19 LYS 34 PHE 89 -0.41019 - 20 HIS 35 THR 88 -0.49013 - 21 SER 36 VAL 87 -0.86168 - 22 PHE 39 ARG 219 -0.69675 - 23 ALA 42 ARG 80 -0.51197 - 24 GLU 43 PRO 79 -1.77353 - 25 ASP 44 ALA 78 -0.33420 - 26 SER 47 GLY 74 -0.47225 - 27 ALA 48 LEU 72 -0.75568 - 28 VAL 49 ASN 71 -0.47337 - 29 VAL 49 THR 223 -0.96264 - 30 SER 50 PHE 70 -0.48917 - 31 ILE 51 GLN 69 -0.49526 - 32 HIS 52 GLY 68 -0.74266 - 33 VAL 53 SER 66 -0.86971 - 34 LEU 54 LYS 65 -0.66869 - 35 ARG 60 ALA 62 -1.16253 - 36 ALA 61 ASP 63 -0.97724 - 37 PRO 79 GLY 81 -0.56996 - 38 ILE 85 ALA 101 -0.49091 - 39 PHE 89 HIS 98 -0.53932 - 40 ASP 90 LEU 97 -0.66286 - 41 ILE 91 GLY 95 -0.46147 - 42 ASP 92 ASP 94 -1.20485 - 43 ILE 96 ILE 114 -0.33237 - 44 LEU 97 THR 113 -0.52665 - 45 HIS 98 ILE 112 -0.52666 - 46 VAL 99 LYS 111 -0.59848 - 47 SER 100 GLN 110 -0.59148 - 48 ALA 101 GLU 109 -0.35323 - 49 LYS 102 GLY 107 -0.93566 - 50 ASP 103 ASN 105 -0.82244 - 51 ASP 103 SER 106 -0.35023 - 52 LYS 115 SER 117 -1.07291 - 53 LEU 120 GLU 124 -0.49573 - 54 ASN 121 ASP 123 -1.46695 - 55 ASN 121 GLU 124 -1.26798 - 56 GLU 122 GLU 124 -3.75722 - 57 GLU 122 ILE 125 -0.38122 - 58 GLU 124 GLN 126 -0.72216 - 59 GLU 124 LYS 127 -0.53660 - 60 ILE 125 LYS 127 -2.23920 - 61 ILE 125 MET 128 -0.42550 - 62 GLN 126 MET 128 -1.89975 - 63 GLN 126 VAL 129 -1.15753 - 64 LYS 127 VAL 129 -1.16749 - 65 LYS 127 ARG 130 -0.52894 - 66 MET 128 ARG 130 -0.74977 - 67 MET 128 ASP 131 -0.41533 - 68 VAL 129 ASP 131 -1.05392 - 69 ASP 131 GLU 133 -0.92929 - 70 ASP 131 ALA 134 -0.41579 - 71 ALA 132 ALA 134 -0.99417 - 72 ALA 132 ASN 135 -0.98972 - 73 GLU 133 ASN 135 -4.46545 - 74 ASN 135 GLU 137 -0.70795 - 75 ASN 135 ALA 138 -0.34565 - 76 ALA 136 ALA 138 -1.06779 - 77 ALA 136 ASP 139 -0.66638 - 78 GLU 137 ASP 139 -4.57457 - 79 GLU 137 ARG 140 -1.28295 - 80 ALA 138 ARG 140 -1.06408 - 81 ALA 138 LYS 141 -0.65487 - 82 ASP 139 LYS 141 -1.24804 - 83 LYS 141 GLU 143 -1.02638 - 84 LYS 141 GLU 144 -0.41699 - 85 PHE 142 GLU 144 -0.89092 - 86 PHE 142 LEU 145 -0.52048 - 87 GLU 143 LEU 145 -2.73319 - 88 GLU 143 VAL 146 -0.71867 - 89 GLU 144 VAL 146 -0.70159 - 90 GLU 144 GLN 147 -0.45056 - 91 LEU 145 GLN 147 -1.42069 - 92 GLN 147 ARG 149 -0.76226 - 93 GLN 147 ASN 150 -0.46793 - 94 THR 148 ASN 150 -1.21694 - 95 THR 148 GLN 151 -0.54770 - 96 ARG 149 GLN 151 -7.08673 - 97 ARG 149 GLY 152 -1.40689 - 98 ASN 150 GLY 152 -0.90223 - 99 GLN 151 ASP 153 -0.80949 -100 GLN 151 HIS 154 -0.34807 -101 GLY 152 HIS 154 -1.53012 -102 GLY 152 LEU 155 -0.60537 -103 ASP 153 LEU 155 -1.19177 -104 ASP 153 LEU 156 -0.48824 -105 HIS 154 LEU 156 -0.83149 -106 HIS 154 HIS 157 -0.43647 -107 LEU 155 HIS 157 -0.85119 -108 LEU 155 SER 158 -0.50214 -109 LEU 156 SER 158 -1.04183 -110 LEU 156 THR 159 -0.62249 -111 HIS 157 THR 159 -0.96109 -112 THR 159 LYS 161 -0.85722 -113 THR 159 GLN 162 -0.30319 -114 LYS 161 VAL 163 -1.06348 -115 VAL 163 GLU 165 -0.83097 -116 VAL 163 ALA 166 -0.51945 -117 GLU 164 ALA 166 -4.13076 -118 ALA 166 ASP 168 -0.93438 -119 ALA 166 LYS 169 -0.47441 -120 GLY 167 LYS 169 -0.78581 -121 PRO 171 ASP 173 -1.16034 -122 PRO 171 ASP 174 -0.52234 -123 ALA 172 ASP 174 -1.09174 -124 ALA 172 LYS 175 -0.37491 -125 ASP 173 LYS 175 -0.75191 -126 ASP 174 THR 176 -0.94604 -127 LYS 175 ALA 177 -0.63523 -128 LYS 175 ILE 178 -0.35239 -129 THR 176 ILE 178 -0.95142 -130 THR 176 GLU 179 -0.46263 -131 ALA 177 GLU 179 -1.20597 -132 ALA 177 SER 180 -0.62238 -133 ILE 178 SER 180 -1.41336 -134 ILE 178 ALA 181 -0.63562 -135 GLU 179 ALA 181 -0.95530 -136 GLU 179 LEU 182 -0.39147 -137 SER 180 LEU 182 -1.04906 -138 SER 180 THR 183 -0.40616 -139 ALA 181 THR 183 -1.20751 -140 ALA 181 ALA 184 -0.51903 -141 LEU 182 ALA 184 -1.09902 -142 LEU 182 LEU 185 -0.49164 -143 THR 183 LEU 185 -1.12898 -144 THR 183 GLU 186 -0.41656 -145 ALA 184 GLU 186 -1.10380 -146 ALA 184 THR 187 -0.46924 -147 LEU 185 THR 187 -1.10281 -148 LEU 185 ALA 188 -0.40662 -149 GLU 186 ALA 188 -0.85017 -150 GLU 186 LEU 189 -0.33547 -151 THR 187 LEU 189 -1.22233 -152 ALA 188 LYS 190 -0.97383 -153 ASP 193 ALA 195 -1.07176 -154 ASP 193 ALA 196 -0.34372 -155 LYS 194 ALA 196 -0.77262 -156 LYS 194 ILE 197 -0.49131 -157 ALA 195 ILE 197 -1.49362 -158 ALA 195 GLU 198 -0.85288 -159 ALA 196 GLU 198 -1.43971 -160 ILE 197 ALA 199 -0.55710 -161 GLU 198 LYS 200 -0.65169 -162 GLU 198 MET 201 -0.37712 -163 ALA 199 MET 201 -1.36794 -164 ALA 199 GLN 202 -0.69923 -165 LYS 200 GLN 202 -2.70324 -166 LYS 200 GLU 203 -0.77557 -167 MET 201 GLU 203 -0.96179 -168 MET 201 LEU 204 -0.39557 -169 GLN 202 LEU 204 -1.00260 -170 GLN 202 ALA 205 -0.50501 -171 GLU 203 ALA 205 -1.14084 -172 GLU 203 GLN 206 -0.43641 -173 LEU 204 GLN 206 -1.13959 -174 LEU 204 VAL 207 -0.44090 -175 ALA 205 VAL 207 -0.67336 -176 SER 208 LYS 210 -0.85049 -177 SER 208 LEU 211 -0.31955 -178 GLN 209 LEU 211 -0.72615 -179 GLN 209 MET 212 -0.36356 -180 LYS 210 MET 212 -1.37547 -181 LYS 210 GLU 213 -0.53930 -182 LEU 211 GLU 213 -1.30691 -183 LEU 211 ILE 214 -0.65162 -184 MET 212 ILE 214 -1.14999 -185 MET 212 ALA 215 -0.45795 -186 GLU 213 ALA 215 -0.76408 -Helix 1 123 131 -Helix 2 140 146 -Helix 3 150 159 -Helix 4 174 190 -Helix 5 193 199 -Helix 6 200 208 -Helix 7 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 14 56 51 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 41 44 80 77 -antiparallel beta 5 47 52 72 67 -antiparallel beta 6 95 101 114 108 - UNRES seq: - beta 9 12 28 25 - beta 10 15 57 52 - beta 32 37 92 87 - beta 42 45 81 78 - beta 48 53 73 68 - beta 96 102 115 109 - helix 124 132 - helix 141 147 - helix 151 160 - helix 175 191 - helix 194 200 - helix 201 209 - helix 210 216 - roznica 0.498660058259937 1 - roznica 0.505123513869563 1 - roznica 0.511485227841104 1 - roznica 0.517737567548568 1 - roznica 0.523872932571639 1 - roznica 0.529883883391028 1 - roznica 0.535763527977417 1 - roznica 0.541505904170736 1 - roznica 0.547106213383692 1 - roznica 0.552560931028431 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 LEU 5 THR 30 - 3 ASP 6 THR 29 - 4 ASP 6 THR 30 - 5 VAL 7 PRO 9 - 6 VAL 7 LYS 27 - 7 VAL 7 ASN 28 - 8 VAL 7 THR 29 - 9 VAL 7 THR 30 - 10 THR 8 LEU 10 - 11 THR 8 LYS 27 - 12 THR 8 ASN 28 - 13 PRO 9 LYS 27 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 ILE 14 VAL 53 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 MET 17 LEU 221 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 VAL 20 ALA 61 - 58 THR 23 ILE 25 - 59 ALA 26 ASN 28 - 60 LYS 27 THR 29 - 61 THR 30 PRO 32 - 62 ILE 31 ILE 91 - 63 ILE 31 ASP 92 - 64 PRO 32 ASP 90 - 65 PRO 32 ILE 91 - 66 THR 33 PHE 89 - 67 THR 33 ASP 90 - 68 LYS 34 THR 88 - 69 LYS 34 PHE 89 - 70 HIS 35 VAL 87 - 71 HIS 35 THR 88 - 72 SER 36 GLU 86 - 73 SER 36 VAL 87 - 74 GLN 37 GLU 86 - 75 VAL 38 ASN 218 - 76 VAL 38 ARG 219 - 77 PHE 39 PRO 83 - 78 PHE 39 GLN 84 - 79 PHE 39 ASN 218 - 80 PHE 39 ARG 219 - 81 PHE 39 LEU 220 - 82 SER 40 ALA 42 - 83 SER 40 ARG 80 - 84 SER 40 GLY 81 - 85 SER 40 MET 82 - 86 SER 40 PRO 83 - 87 SER 40 ARG 219 - 88 SER 40 LEU 220 - 89 THR 41 GLU 43 - 90 THR 41 ARG 80 - 91 THR 41 LEU 220 - 92 THR 41 LEU 221 - 93 ALA 42 PRO 79 - 94 ALA 42 ARG 80 - 95 GLU 43 ASN 45 - 96 GLU 43 ALA 78 - 97 GLU 43 PRO 79 - 98 GLU 43 ARG 80 - 99 ASP 44 GLN 46 -100 ASP 44 PRO 77 -101 ASP 44 ALA 78 -102 ASP 44 PRO 79 -103 ASN 45 SER 47 -104 ASN 45 PRO 77 -105 GLN 46 ALA 48 -106 SER 47 ASP 73 -107 SER 47 GLY 74 -108 SER 47 ILE 75 -109 ALA 48 ASN 71 -110 ALA 48 LEU 72 -111 ALA 48 ASP 73 -112 VAL 49 PHE 70 -113 VAL 49 ASN 71 -114 VAL 49 LEU 222 -115 VAL 49 THR 223 -116 SER 50 GLN 69 -117 SER 50 PHE 70 -118 SER 50 ASN 71 -119 ILE 51 GLY 68 -120 ILE 51 GLN 69 -121 HIS 52 SER 66 -122 HIS 52 LEU 67 -123 HIS 52 GLY 68 -124 HIS 52 GLN 69 -125 VAL 53 LYS 65 -126 VAL 53 SER 66 -127 VAL 53 LEU 67 -128 LEU 54 ASN 64 -129 LEU 54 LYS 65 -130 LEU 54 SER 66 -131 GLN 55 ASN 64 -132 ARG 58 ARG 60 -133 LYS 59 ALA 61 -134 ARG 60 ALA 62 -135 ARG 60 ASP 63 -136 ALA 61 ASP 63 -137 ALA 62 ASN 64 -138 LYS 65 LEU 67 -139 SER 66 GLY 68 -140 LEU 72 GLY 74 -141 ASP 73 ILE 75 -142 ILE 75 PRO 77 -143 ALA 78 ARG 80 -144 PRO 79 GLY 81 -145 ARG 80 MET 82 -146 GLY 81 PRO 83 -147 PRO 83 ILE 85 -148 ILE 85 ALA 101 -149 ILE 85 LYS 102 -150 GLU 86 SER 100 -151 GLU 86 ALA 101 -152 THR 88 ASP 90 -153 THR 88 VAL 99 -154 PHE 89 LEU 97 -155 PHE 89 HIS 98 -156 ASP 90 ILE 96 -157 ASP 90 LEU 97 -158 ASP 90 HIS 98 -159 ILE 91 ALA 93 -160 ILE 91 ASP 94 -161 ILE 91 GLY 95 -162 ILE 91 ILE 96 -163 ILE 91 LEU 97 -164 ASP 92 ASP 94 -165 ASP 92 GLY 95 -166 ALA 93 GLY 95 -167 GLY 95 LYS 115 -168 ILE 96 THR 113 -169 ILE 96 ILE 114 -170 ILE 96 LYS 115 -171 LEU 97 ILE 112 -172 LEU 97 THR 113 -173 HIS 98 LYS 111 -174 HIS 98 ILE 112 -175 HIS 98 THR 113 -176 VAL 99 GLN 110 -177 VAL 99 LYS 111 -178 VAL 99 ILE 112 -179 SER 100 GLU 109 -180 SER 100 GLN 110 -181 ALA 101 LYS 108 -182 ALA 101 GLU 109 -183 LYS 102 LYS 104 -184 LYS 102 ASN 105 -185 LYS 102 SER 106 -186 LYS 102 GLY 107 -187 LYS 102 LYS 108 -188 ASP 103 ASN 105 -189 ASP 103 SER 106 -190 ASP 103 GLY 107 -191 LYS 104 SER 106 -192 ASN 105 GLY 107 -193 SER 106 LYS 108 -194 ILE 114 ALA 116 -195 ILE 114 SER 117 -196 LYS 115 SER 117 -197 ALA 116 SER 118 -198 GLY 119 ASN 121 -199 LEU 120 GLU 122 -200 LEU 120 ASP 123 -201 LEU 120 GLU 124 -202 ASN 121 ASP 123 -203 ASN 121 GLU 124 -204 GLU 122 GLU 124 -205 GLU 122 ILE 125 -206 ASP 123 ILE 125 -207 ASP 123 GLN 126 -208 GLU 124 GLN 126 -209 GLU 124 LYS 127 -210 ILE 125 LYS 127 -211 ILE 125 MET 128 -212 ILE 125 VAL 129 -213 GLN 126 MET 128 -214 GLN 126 VAL 129 -215 GLN 126 ARG 130 -216 LYS 127 VAL 129 -217 LYS 127 ARG 130 -218 LYS 127 ASP 131 -219 MET 128 ARG 130 -220 MET 128 ASP 131 -221 VAL 129 ASP 131 -222 VAL 129 ALA 132 -223 ARG 130 ALA 132 -224 ARG 130 GLU 133 -225 ASP 131 GLU 133 -226 ASP 131 ALA 134 -227 ASP 131 ASN 135 -228 ALA 132 ALA 134 -229 ALA 132 ASN 135 -230 GLU 133 ASN 135 -231 GLU 133 ALA 136 -232 ALA 134 ALA 136 -233 ASN 135 GLU 137 -234 ASN 135 ALA 138 -235 ALA 136 ALA 138 -236 ALA 136 ASP 139 -237 ALA 136 ARG 140 -238 GLU 137 ASP 139 -239 GLU 137 ARG 140 -240 GLU 137 LYS 141 -241 ALA 138 ARG 140 -242 ALA 138 LYS 141 -243 ASP 139 LYS 141 -244 ASP 139 PHE 142 -245 ARG 140 PHE 142 -246 ARG 140 GLU 143 -247 LYS 141 GLU 143 -248 LYS 141 GLU 144 -249 PHE 142 GLU 144 -250 PHE 142 LEU 145 -251 PHE 142 VAL 146 -252 GLU 143 LEU 145 -253 GLU 143 VAL 146 -254 GLU 143 GLN 147 -255 GLU 144 VAL 146 -256 GLU 144 GLN 147 -257 LEU 145 GLN 147 -258 LEU 145 THR 148 -259 VAL 146 THR 148 -260 VAL 146 ARG 149 -261 VAL 146 ASN 150 -262 GLN 147 ARG 149 -263 GLN 147 ASN 150 -264 THR 148 ASN 150 -265 THR 148 GLN 151 -266 ARG 149 GLN 151 -267 ARG 149 GLY 152 -268 ARG 149 ASP 153 -269 ASN 150 GLY 152 -270 ASN 150 ASP 153 -271 GLN 151 ASP 153 -272 GLN 151 HIS 154 -273 GLY 152 HIS 154 -274 GLY 152 LEU 155 -275 GLY 152 LEU 156 -276 ASP 153 LEU 155 -277 ASP 153 LEU 156 -278 ASP 153 HIS 157 -279 HIS 154 LEU 156 -280 HIS 154 HIS 157 -281 HIS 154 SER 158 -282 LEU 155 HIS 157 -283 LEU 155 SER 158 -284 LEU 155 THR 159 -285 LEU 156 SER 158 -286 LEU 156 THR 159 -287 HIS 157 THR 159 -288 HIS 157 ARG 160 -289 SER 158 ARG 160 -290 SER 158 LYS 161 -291 SER 158 GLN 162 -292 THR 159 LYS 161 -293 THR 159 GLN 162 -294 ARG 160 GLN 162 -295 ARG 160 VAL 163 -296 LYS 161 VAL 163 -297 LYS 161 GLU 164 -298 GLN 162 GLU 164 -299 GLN 162 GLU 165 -300 VAL 163 GLU 165 -301 VAL 163 ALA 166 -302 GLU 164 ALA 166 -303 GLU 164 GLY 167 -304 GLU 165 GLY 167 -305 ALA 166 ASP 168 -306 ALA 166 LYS 169 -307 GLY 167 LYS 169 -308 ASP 168 LEU 170 -309 LEU 170 ALA 172 -310 LEU 170 ASP 174 -311 PRO 171 ASP 173 -312 PRO 171 ASP 174 -313 PRO 171 LYS 175 -314 ALA 172 ASP 174 -315 ALA 172 LYS 175 -316 ASP 173 LYS 175 -317 ASP 173 THR 176 -318 ASP 174 THR 176 -319 ASP 174 ALA 177 -320 LYS 175 ALA 177 -321 LYS 175 ILE 178 -322 LYS 175 GLU 179 -323 THR 176 ILE 178 -324 THR 176 GLU 179 -325 THR 176 SER 180 -326 ALA 177 GLU 179 -327 ALA 177 SER 180 -328 ALA 177 ALA 181 -329 ILE 178 SER 180 -330 ILE 178 ALA 181 -331 ILE 178 LEU 182 -332 GLU 179 ALA 181 -333 GLU 179 LEU 182 -334 SER 180 LEU 182 -335 SER 180 THR 183 -336 ALA 181 THR 183 -337 ALA 181 ALA 184 -338 ALA 181 LEU 185 -339 LEU 182 ALA 184 -340 LEU 182 LEU 185 -341 THR 183 LEU 185 -342 THR 183 GLU 186 -343 ALA 184 GLU 186 -344 ALA 184 THR 187 -345 LEU 185 THR 187 -346 LEU 185 ALA 188 -347 GLU 186 ALA 188 -348 GLU 186 LEU 189 -349 THR 187 LEU 189 -350 THR 187 LYS 190 -351 ALA 188 LYS 190 -352 LEU 189 GLY 191 -353 GLY 191 ASP 193 -354 GLU 192 LYS 194 -355 ASP 193 ALA 195 -356 ASP 193 ALA 196 -357 LYS 194 ALA 196 -358 LYS 194 ILE 197 -359 LYS 194 GLU 198 -360 ALA 195 ILE 197 -361 ALA 195 GLU 198 -362 ALA 196 GLU 198 -363 ALA 196 ALA 199 -364 ILE 197 ALA 199 -365 ILE 197 LYS 200 -366 GLU 198 LYS 200 -367 GLU 198 MET 201 -368 ALA 199 MET 201 -369 ALA 199 GLN 202 -370 ALA 199 GLU 203 -371 LYS 200 GLN 202 -372 LYS 200 GLU 203 -373 LYS 200 LEU 204 -374 MET 201 GLU 203 -375 MET 201 LEU 204 -376 GLN 202 LEU 204 -377 GLN 202 ALA 205 -378 GLU 203 ALA 205 -379 GLU 203 GLN 206 -380 LEU 204 GLN 206 -381 LEU 204 VAL 207 -382 ALA 205 VAL 207 -383 ALA 205 SER 208 -384 GLN 206 SER 208 -385 VAL 207 GLN 209 -386 SER 208 LYS 210 -387 SER 208 LEU 211 -388 GLN 209 LEU 211 -389 GLN 209 MET 212 -390 LYS 210 MET 212 -391 LYS 210 GLU 213 -392 LYS 210 ILE 214 -393 LEU 211 GLU 213 -394 LEU 211 ILE 214 -395 LEU 211 ALA 215 -396 MET 212 ILE 214 -397 MET 212 ALA 215 -398 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -PHE 89 ASP 90 ILE 91 ASP 92 -LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -234.673299599949 - VDW energy between peptide-group centers: 97.4940933794622 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.67980 - 2 VAL 7 ASN 28 -0.60266 - 3 VAL 7 THR 29 -0.62202 - 4 THR 8 LYS 27 -0.31545 - 5 PRO 9 LYS 27 -0.38493 - 6 LEU 10 ALA 26 -0.48625 - 7 LEU 10 GLN 55 -0.69932 - 8 LEU 10 GLY 56 -0.54927 - 9 SER 11 ILE 25 -0.62912 - 10 SER 11 GLN 55 -1.76023 - 11 LEU 12 THR 23 -0.49997 - 12 LEU 12 LEU 24 -0.41303 - 13 LEU 12 LEU 54 -0.46361 - 14 GLY 13 MET 21 -0.33762 - 15 GLY 13 THR 22 -0.34974 - 16 GLY 13 VAL 53 -0.59050 - 17 ILE 14 HIS 52 -0.41603 - 18 GLU 15 GLY 19 -0.34403 - 19 GLU 15 VAL 20 -0.87906 - 20 THR 16 GLY 18 -2.17545 - 21 GLY 19 ARG 60 -0.51562 - 22 VAL 20 LYS 59 -0.51275 - 23 VAL 20 ARG 60 -0.68920 - 24 ALA 26 ASN 28 -0.56072 - 25 PRO 32 ILE 91 -0.41274 - 26 THR 33 ASP 90 -0.56462 - 27 LYS 34 THR 88 -0.32700 - 28 LYS 34 PHE 89 -0.37795 - 29 HIS 35 THR 88 -0.47749 - 30 SER 36 VAL 87 -0.84033 - 31 PHE 39 ARG 219 -0.74228 - 32 THR 41 ARG 80 -0.31145 - 33 ALA 42 ARG 80 -0.54224 - 34 GLU 43 PRO 79 -1.88208 - 35 ASP 44 ALA 78 -0.32540 - 36 SER 47 ASP 73 -0.39421 - 37 SER 47 GLY 74 -0.50864 - 38 ALA 48 ASN 71 -0.37083 - 39 ALA 48 LEU 72 -0.96529 - 40 VAL 49 ASN 71 -0.51476 - 41 VAL 49 THR 223 -0.84823 - 42 SER 50 PHE 70 -0.51211 - 43 ILE 51 GLN 69 -0.54052 - 44 HIS 52 GLY 68 -0.79686 - 45 VAL 53 SER 66 -1.03586 - 46 LEU 54 ASN 64 -0.41142 - 47 LEU 54 LYS 65 -0.66051 - 48 ARG 60 ALA 62 -1.16745 - 49 ALA 61 ASP 63 -0.97422 - 50 PRO 79 GLY 81 -0.57847 - 51 ILE 85 ALA 101 -0.70528 - 52 GLU 86 ALA 101 -0.45493 - 53 PHE 89 HIS 98 -0.53486 - 54 ASP 90 LEU 97 -0.66075 - 55 ILE 91 GLY 95 -0.45712 - 56 ILE 91 ILE 96 -0.43524 - 57 ASP 92 ASP 94 -1.21539 - 58 ILE 96 ILE 114 -0.31872 - 59 LEU 97 THR 113 -0.53030 - 60 HIS 98 ILE 112 -0.52707 - 61 VAL 99 LYS 111 -0.62762 - 62 SER 100 GLU 109 -0.42041 - 63 SER 100 GLN 110 -0.60996 - 64 ALA 101 GLU 109 -0.34468 - 65 LYS 102 GLY 107 -0.99398 - 66 LYS 102 LYS 108 -0.50047 - 67 ASP 103 ASN 105 -0.69864 - 68 ASP 103 SER 106 -0.30551 - 69 LYS 115 SER 117 -1.07606 - 70 LEU 120 GLU 124 -0.51367 - 71 ASN 121 ASP 123 -1.53278 - 72 ASN 121 GLU 124 -1.39018 - 73 GLU 122 GLU 124 -4.15525 - 74 GLU 122 ILE 125 -0.38801 - 75 GLU 124 GLN 126 -0.66873 - 76 GLU 124 LYS 127 -0.50113 - 77 ILE 125 LYS 127 -2.33027 - 78 ILE 125 MET 128 -0.41111 - 79 GLN 126 MET 128 -2.20527 - 80 GLN 126 VAL 129 -1.30637 - 81 LYS 127 VAL 129 -1.21831 - 82 LYS 127 ARG 130 -0.56520 - 83 MET 128 ARG 130 -0.80896 - 84 MET 128 ASP 131 -0.45290 - 85 VAL 129 ASP 131 -1.07524 - 86 ASP 131 GLU 133 -0.88279 - 87 ASP 131 ALA 134 -0.39678 - 88 ALA 132 ALA 134 -0.97663 - 89 ALA 132 ASN 135 -1.03886 - 90 GLU 133 ASN 135 -5.10199 - 91 ASN 135 GLU 137 -0.69760 - 92 ASN 135 ALA 138 -0.33892 - 93 ALA 136 ALA 138 -1.13095 - 94 ALA 136 ASP 139 -0.67395 - 95 GLU 137 ASP 139 -5.12444 - 96 GLU 137 ARG 140 -1.38932 - 97 ALA 138 ARG 140 -1.20640 - 98 ALA 138 LYS 141 -0.70820 - 99 ASP 139 LYS 141 -1.26395 -100 LYS 141 GLU 143 -0.97922 -101 LYS 141 GLU 144 -0.40645 -102 PHE 142 GLU 144 -0.90687 -103 PHE 142 LEU 145 -0.48517 -104 GLU 143 LEU 145 -3.10880 -105 GLU 143 VAL 146 -0.73404 -106 GLU 144 VAL 146 -0.66161 -107 GLU 144 GLN 147 -0.43536 -108 LEU 145 GLN 147 -1.44937 -109 GLN 147 ARG 149 -0.75995 -110 GLN 147 ASN 150 -0.46295 -111 THR 148 ASN 150 -1.21925 -112 THR 148 GLN 151 -0.47177 -113 ARG 149 GLN 151 -7.51818 -114 ARG 149 GLY 152 -1.33768 -115 ASN 150 GLY 152 -0.91860 -116 GLN 151 ASP 153 -0.86243 -117 GLN 151 HIS 154 -0.37340 -118 GLY 152 HIS 154 -1.84198 -119 GLY 152 LEU 155 -0.64647 -120 ASP 153 LEU 155 -1.22490 -121 ASP 153 LEU 156 -0.48791 -122 HIS 154 LEU 156 -0.83939 -123 HIS 154 HIS 157 -0.43594 -124 LEU 155 HIS 157 -0.89778 -125 LEU 155 SER 158 -0.52740 -126 LEU 156 SER 158 -1.11656 -127 LEU 156 THR 159 -0.65029 -128 HIS 157 THR 159 -0.96501 -129 THR 159 LYS 161 -0.85951 -130 LYS 161 VAL 163 -1.00117 -131 VAL 163 GLU 165 -0.72457 -132 VAL 163 ALA 166 -0.50390 -133 GLU 164 ALA 166 -4.46852 -134 ALA 166 ASP 168 -0.97861 -135 ALA 166 LYS 169 -0.49243 -136 GLY 167 LYS 169 -0.84259 -137 PRO 171 ASP 173 -1.24497 -138 PRO 171 ASP 174 -0.56213 -139 ALA 172 ASP 174 -1.17425 -140 ALA 172 LYS 175 -0.38240 -141 ASP 173 LYS 175 -0.78528 -142 ASP 174 THR 176 -0.94547 -143 LYS 175 ALA 177 -0.63581 -144 LYS 175 ILE 178 -0.34721 -145 THR 176 ILE 178 -0.99737 -146 THR 176 GLU 179 -0.48032 -147 ALA 177 GLU 179 -1.24026 -148 ALA 177 SER 180 -0.64704 -149 ILE 178 SER 180 -1.50808 -150 ILE 178 ALA 181 -0.63730 -151 GLU 179 ALA 181 -0.93154 -152 GLU 179 LEU 182 -0.38588 -153 SER 180 LEU 182 -1.07007 -154 SER 180 THR 183 -0.39887 -155 ALA 181 THR 183 -1.24681 -156 ALA 181 ALA 184 -0.51640 -157 LEU 182 ALA 184 -1.10972 -158 LEU 182 LEU 185 -0.49332 -159 THR 183 LEU 185 -1.17121 -160 THR 183 GLU 186 -0.42451 -161 ALA 184 GLU 186 -1.17122 -162 ALA 184 THR 187 -0.48182 -163 LEU 185 THR 187 -1.12837 -164 LEU 185 ALA 188 -0.40701 -165 GLU 186 ALA 188 -0.85522 -166 GLU 186 LEU 189 -0.33601 -167 THR 187 LEU 189 -1.26474 -168 ALA 188 LYS 190 -0.98711 -169 ASP 193 ALA 195 -1.06739 -170 ASP 193 ALA 196 -0.33910 -171 LYS 194 ALA 196 -0.77425 -172 LYS 194 ILE 197 -0.49815 -173 ALA 195 ILE 197 -1.58594 -174 ALA 195 GLU 198 -0.88707 -175 ALA 196 GLU 198 -1.47549 -176 ILE 197 ALA 199 -0.55796 -177 GLU 198 LYS 200 -0.65931 -178 GLU 198 MET 201 -0.38103 -179 ALA 199 MET 201 -1.54071 -180 ALA 199 GLN 202 -0.71610 -181 LYS 200 GLN 202 -2.96760 -182 LYS 200 GLU 203 -0.76629 -183 MET 201 GLU 203 -0.98364 -184 MET 201 LEU 204 -0.37787 -185 GLN 202 LEU 204 -1.02718 -186 GLN 202 ALA 205 -0.50443 -187 GLU 203 ALA 205 -1.15651 -188 GLU 203 GLN 206 -0.44100 -189 LEU 204 GLN 206 -1.21934 -190 LEU 204 VAL 207 -0.45428 -191 ALA 205 VAL 207 -0.70613 -192 SER 208 LYS 210 -0.85099 -193 SER 208 LEU 211 -0.30926 -194 GLN 209 LEU 211 -0.71312 -195 GLN 209 MET 212 -0.35727 -196 LYS 210 MET 212 -1.40419 -197 LYS 210 GLU 213 -0.55202 -198 LEU 211 GLU 213 -1.35479 -199 LEU 211 ILE 214 -0.67269 -200 MET 212 ILE 214 -1.17018 -201 MET 212 ALA 215 -0.45695 -202 GLU 213 ALA 215 -0.75044 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.67980 - 2 VAL 7 THR 29 -0.62202 - 3 PRO 9 LYS 27 -0.38493 - 4 LEU 10 ALA 26 -0.48625 - 5 LEU 10 GLY 56 -0.54927 - 6 SER 11 ILE 25 -0.62912 - 7 SER 11 GLN 55 -1.76023 - 8 LEU 12 THR 23 -0.49997 - 9 LEU 12 LEU 54 -0.46361 - 10 GLY 13 THR 22 -0.34974 - 11 GLY 13 VAL 53 -0.59050 - 12 ILE 14 HIS 52 -0.41603 - 13 GLU 15 VAL 20 -0.87906 - 14 THR 16 GLY 18 -2.17545 - 15 VAL 20 ARG 60 -0.68920 - 16 ALA 26 ASN 28 -0.56072 - 17 PRO 32 ILE 91 -0.41274 - 18 THR 33 ASP 90 -0.56462 - 19 LYS 34 PHE 89 -0.37795 - 20 HIS 35 THR 88 -0.47749 - 21 SER 36 VAL 87 -0.84033 - 22 PHE 39 ARG 219 -0.74228 - 23 ALA 42 ARG 80 -0.54224 - 24 GLU 43 PRO 79 -1.88208 - 25 ASP 44 ALA 78 -0.32540 - 26 SER 47 GLY 74 -0.50864 - 27 ALA 48 LEU 72 -0.96529 - 28 VAL 49 ASN 71 -0.51476 - 29 VAL 49 THR 223 -0.84823 - 30 SER 50 PHE 70 -0.51211 - 31 ILE 51 GLN 69 -0.54052 - 32 HIS 52 GLY 68 -0.79686 - 33 VAL 53 SER 66 -1.03586 - 34 LEU 54 LYS 65 -0.66051 - 35 ARG 60 ALA 62 -1.16745 - 36 ALA 61 ASP 63 -0.97422 - 37 PRO 79 GLY 81 -0.57847 - 38 ILE 85 ALA 101 -0.70528 - 39 PHE 89 HIS 98 -0.53486 - 40 ASP 90 LEU 97 -0.66075 - 41 ILE 91 GLY 95 -0.45712 - 42 ASP 92 ASP 94 -1.21539 - 43 ILE 96 ILE 114 -0.31872 - 44 LEU 97 THR 113 -0.53030 - 45 HIS 98 ILE 112 -0.52707 - 46 VAL 99 LYS 111 -0.62762 - 47 SER 100 GLN 110 -0.60996 - 48 ALA 101 GLU 109 -0.34468 - 49 LYS 102 GLY 107 -0.99398 - 50 ASP 103 ASN 105 -0.69864 - 51 ASP 103 SER 106 -0.30551 - 52 LYS 115 SER 117 -1.07606 - 53 LEU 120 GLU 124 -0.51367 - 54 ASN 121 ASP 123 -1.53278 - 55 ASN 121 GLU 124 -1.39018 - 56 GLU 122 GLU 124 -4.15525 - 57 GLU 122 ILE 125 -0.38801 - 58 GLU 124 GLN 126 -0.66873 - 59 GLU 124 LYS 127 -0.50113 - 60 ILE 125 LYS 127 -2.33027 - 61 ILE 125 MET 128 -0.41111 - 62 GLN 126 MET 128 -2.20527 - 63 GLN 126 VAL 129 -1.30637 - 64 LYS 127 VAL 129 -1.21831 - 65 LYS 127 ARG 130 -0.56520 - 66 MET 128 ARG 130 -0.80896 - 67 MET 128 ASP 131 -0.45290 - 68 VAL 129 ASP 131 -1.07524 - 69 ASP 131 GLU 133 -0.88279 - 70 ASP 131 ALA 134 -0.39678 - 71 ALA 132 ALA 134 -0.97663 - 72 ALA 132 ASN 135 -1.03886 - 73 GLU 133 ASN 135 -5.10199 - 74 ASN 135 GLU 137 -0.69760 - 75 ASN 135 ALA 138 -0.33892 - 76 ALA 136 ALA 138 -1.13095 - 77 ALA 136 ASP 139 -0.67395 - 78 GLU 137 ASP 139 -5.12444 - 79 GLU 137 ARG 140 -1.38932 - 80 ALA 138 ARG 140 -1.20640 - 81 ALA 138 LYS 141 -0.70820 - 82 ASP 139 LYS 141 -1.26395 - 83 LYS 141 GLU 143 -0.97922 - 84 LYS 141 GLU 144 -0.40645 - 85 PHE 142 GLU 144 -0.90687 - 86 PHE 142 LEU 145 -0.48517 - 87 GLU 143 LEU 145 -3.10880 - 88 GLU 143 VAL 146 -0.73404 - 89 GLU 144 VAL 146 -0.66161 - 90 GLU 144 GLN 147 -0.43536 - 91 LEU 145 GLN 147 -1.44937 - 92 GLN 147 ARG 149 -0.75995 - 93 GLN 147 ASN 150 -0.46295 - 94 THR 148 ASN 150 -1.21925 - 95 THR 148 GLN 151 -0.47177 - 96 ARG 149 GLN 151 -7.51818 - 97 ARG 149 GLY 152 -1.33768 - 98 ASN 150 GLY 152 -0.91860 - 99 GLN 151 ASP 153 -0.86243 -100 GLN 151 HIS 154 -0.37340 -101 GLY 152 HIS 154 -1.84198 -102 GLY 152 LEU 155 -0.64647 -103 ASP 153 LEU 155 -1.22490 -104 ASP 153 LEU 156 -0.48791 -105 HIS 154 LEU 156 -0.83939 -106 HIS 154 HIS 157 -0.43594 -107 LEU 155 HIS 157 -0.89778 -108 LEU 155 SER 158 -0.52740 -109 LEU 156 SER 158 -1.11656 -110 LEU 156 THR 159 -0.65029 -111 HIS 157 THR 159 -0.96501 -112 THR 159 LYS 161 -0.85951 -113 LYS 161 VAL 163 -1.00117 -114 VAL 163 GLU 165 -0.72457 -115 VAL 163 ALA 166 -0.50390 -116 GLU 164 ALA 166 -4.46852 -117 ALA 166 ASP 168 -0.97861 -118 ALA 166 LYS 169 -0.49243 -119 GLY 167 LYS 169 -0.84259 -120 PRO 171 ASP 173 -1.24497 -121 PRO 171 ASP 174 -0.56213 -122 ALA 172 ASP 174 -1.17425 -123 ALA 172 LYS 175 -0.38240 -124 ASP 173 LYS 175 -0.78528 -125 ASP 174 THR 176 -0.94547 -126 LYS 175 ALA 177 -0.63581 -127 LYS 175 ILE 178 -0.34721 -128 THR 176 ILE 178 -0.99737 -129 THR 176 GLU 179 -0.48032 -130 ALA 177 GLU 179 -1.24026 -131 ALA 177 SER 180 -0.64704 -132 ILE 178 SER 180 -1.50808 -133 ILE 178 ALA 181 -0.63730 -134 GLU 179 ALA 181 -0.93154 -135 GLU 179 LEU 182 -0.38588 -136 SER 180 LEU 182 -1.07007 -137 SER 180 THR 183 -0.39887 -138 ALA 181 THR 183 -1.24681 -139 ALA 181 ALA 184 -0.51640 -140 LEU 182 ALA 184 -1.10972 -141 LEU 182 LEU 185 -0.49332 -142 THR 183 LEU 185 -1.17121 -143 THR 183 GLU 186 -0.42451 -144 ALA 184 GLU 186 -1.17122 -145 ALA 184 THR 187 -0.48182 -146 LEU 185 THR 187 -1.12837 -147 LEU 185 ALA 188 -0.40701 -148 GLU 186 ALA 188 -0.85522 -149 GLU 186 LEU 189 -0.33601 -150 THR 187 LEU 189 -1.26474 -151 ALA 188 LYS 190 -0.98711 -152 ASP 193 ALA 195 -1.06739 -153 ASP 193 ALA 196 -0.33910 -154 LYS 194 ALA 196 -0.77425 -155 LYS 194 ILE 197 -0.49815 -156 ALA 195 ILE 197 -1.58594 -157 ALA 195 GLU 198 -0.88707 -158 ALA 196 GLU 198 -1.47549 -159 ILE 197 ALA 199 -0.55796 -160 GLU 198 LYS 200 -0.65931 -161 GLU 198 MET 201 -0.38103 -162 ALA 199 MET 201 -1.54071 -163 ALA 199 GLN 202 -0.71610 -164 LYS 200 GLN 202 -2.96760 -165 LYS 200 GLU 203 -0.76629 -166 MET 201 GLU 203 -0.98364 -167 MET 201 LEU 204 -0.37787 -168 GLN 202 LEU 204 -1.02718 -169 GLN 202 ALA 205 -0.50443 -170 GLU 203 ALA 205 -1.15651 -171 GLU 203 GLN 206 -0.44100 -172 LEU 204 GLN 206 -1.21934 -173 LEU 204 VAL 207 -0.45428 -174 ALA 205 VAL 207 -0.70613 -175 SER 208 LYS 210 -0.85099 -176 SER 208 LEU 211 -0.30926 -177 GLN 209 LEU 211 -0.71312 -178 GLN 209 MET 212 -0.35727 -179 LYS 210 MET 212 -1.40419 -180 LYS 210 GLU 213 -0.55202 -181 LEU 211 GLU 213 -1.35479 -182 LEU 211 ILE 214 -0.67269 -183 MET 212 ILE 214 -1.17018 -184 MET 212 ALA 215 -0.45695 -185 GLU 213 ALA 215 -0.75044 -Helix 1 123 131 -Helix 2 140 146 -Helix 3 150 159 -Helix 4 174 190 -Helix 5 193 199 -Helix 6 200 208 -Helix 7 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 14 56 51 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 41 44 80 77 -antiparallel beta 5 47 52 72 67 -antiparallel beta 6 95 101 114 108 - UNRES seq: - beta 9 12 28 25 - beta 10 15 57 52 - beta 32 37 92 87 - beta 42 45 81 78 - beta 48 53 73 68 - beta 96 102 115 109 - helix 124 132 - helix 141 147 - helix 151 160 - helix 175 191 - helix 194 200 - helix 201 209 - helix 210 216 - roznica 0.557880190937866 1 - roznica 0.563054272247900 1 - roznica 0.568085520508634 1 - roznica 0.572980040124345 1 - roznica 0.577747411819575 1 - roznica 0.582400673227635 1 - roznica 0.586955550501806 1 - roznica 0.591428051726791 1 - roznica 0.595830196452332 1 -Velocities reset to random values, time 1.00 -Momenta zeroed out, time 1.00 - roznica 0.599740728641900 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 LEU 5 THR 30 - 3 ASP 6 THR 29 - 4 ASP 6 THR 30 - 5 VAL 7 PRO 9 - 6 VAL 7 LYS 27 - 7 VAL 7 ASN 28 - 8 VAL 7 THR 29 - 9 VAL 7 THR 30 - 10 THR 8 LEU 10 - 11 THR 8 LYS 27 - 12 THR 8 ASN 28 - 13 PRO 9 LYS 27 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 ILE 14 VAL 53 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 MET 17 LEU 221 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 VAL 20 ALA 61 - 58 THR 23 ILE 25 - 59 ALA 26 ASN 28 - 60 LYS 27 THR 29 - 61 THR 30 PRO 32 - 62 ILE 31 ILE 91 - 63 ILE 31 ASP 92 - 64 PRO 32 ASP 90 - 65 PRO 32 ILE 91 - 66 THR 33 PHE 89 - 67 THR 33 ASP 90 - 68 LYS 34 THR 88 - 69 LYS 34 PHE 89 - 70 HIS 35 VAL 87 - 71 HIS 35 THR 88 - 72 SER 36 GLU 86 - 73 SER 36 VAL 87 - 74 VAL 38 ASN 218 - 75 VAL 38 ARG 219 - 76 PHE 39 PRO 83 - 77 PHE 39 GLN 84 - 78 PHE 39 ASN 218 - 79 PHE 39 ARG 219 - 80 PHE 39 LEU 220 - 81 SER 40 ALA 42 - 82 SER 40 ARG 80 - 83 SER 40 GLY 81 - 84 SER 40 MET 82 - 85 SER 40 PRO 83 - 86 SER 40 ARG 219 - 87 SER 40 LEU 220 - 88 THR 41 GLU 43 - 89 THR 41 ARG 80 - 90 THR 41 LEU 220 - 91 THR 41 LEU 221 - 92 ALA 42 PRO 79 - 93 ALA 42 ARG 80 - 94 GLU 43 ASN 45 - 95 GLU 43 ALA 78 - 96 GLU 43 PRO 79 - 97 GLU 43 ARG 80 - 98 ASP 44 GLN 46 - 99 ASP 44 PRO 77 -100 ASP 44 ALA 78 -101 ASP 44 PRO 79 -102 ASN 45 SER 47 -103 GLN 46 ALA 48 -104 SER 47 ASP 73 -105 SER 47 GLY 74 -106 SER 47 ILE 75 -107 ALA 48 ASN 71 -108 ALA 48 LEU 72 -109 ALA 48 ASP 73 -110 VAL 49 PHE 70 -111 VAL 49 ASN 71 -112 VAL 49 LEU 72 -113 VAL 49 LEU 222 -114 VAL 49 THR 223 -115 SER 50 GLN 69 -116 SER 50 PHE 70 -117 SER 50 ASN 71 -118 ILE 51 GLY 68 -119 ILE 51 GLN 69 -120 HIS 52 SER 66 -121 HIS 52 LEU 67 -122 HIS 52 GLY 68 -123 HIS 52 GLN 69 -124 VAL 53 LYS 65 -125 VAL 53 SER 66 -126 VAL 53 LEU 67 -127 LEU 54 ASN 64 -128 LEU 54 LYS 65 -129 LEU 54 SER 66 -130 GLN 55 ASN 64 -131 ARG 58 ARG 60 -132 LYS 59 ALA 61 -133 ARG 60 ALA 62 -134 ARG 60 ASP 63 -135 ALA 61 ASP 63 -136 ALA 62 ASN 64 -137 LYS 65 LEU 67 -138 SER 66 GLY 68 -139 LEU 72 GLY 74 -140 ILE 75 PRO 77 -141 ALA 78 ARG 80 -142 PRO 79 GLY 81 -143 ARG 80 MET 82 -144 GLY 81 PRO 83 -145 PRO 83 ILE 85 -146 GLN 84 LYS 102 -147 ILE 85 ALA 101 -148 ILE 85 LYS 102 -149 GLU 86 SER 100 -150 GLU 86 ALA 101 -151 VAL 87 PHE 89 -152 THR 88 ASP 90 -153 THR 88 VAL 99 -154 PHE 89 LEU 97 -155 PHE 89 HIS 98 -156 ASP 90 ILE 96 -157 ASP 90 LEU 97 -158 ASP 90 HIS 98 -159 ILE 91 ALA 93 -160 ILE 91 ASP 94 -161 ILE 91 GLY 95 -162 ILE 91 ILE 96 -163 ILE 91 LEU 97 -164 ASP 92 ASP 94 -165 ASP 92 GLY 95 -166 ALA 93 GLY 95 -167 GLY 95 LYS 115 -168 ILE 96 THR 113 -169 ILE 96 ILE 114 -170 ILE 96 LYS 115 -171 LEU 97 ILE 112 -172 LEU 97 THR 113 -173 HIS 98 LYS 111 -174 HIS 98 ILE 112 -175 HIS 98 THR 113 -176 VAL 99 GLN 110 -177 VAL 99 LYS 111 -178 VAL 99 ILE 112 -179 SER 100 GLU 109 -180 SER 100 GLN 110 -181 ALA 101 LYS 108 -182 ALA 101 GLU 109 -183 LYS 102 LYS 104 -184 LYS 102 ASN 105 -185 LYS 102 SER 106 -186 LYS 102 GLY 107 -187 LYS 102 LYS 108 -188 ASP 103 ASN 105 -189 ASP 103 SER 106 -190 ASP 103 GLY 107 -191 LYS 104 SER 106 -192 ASN 105 GLY 107 -193 SER 106 LYS 108 -194 ILE 114 ALA 116 -195 ILE 114 SER 117 -196 LYS 115 SER 117 -197 ALA 116 SER 118 -198 GLY 119 ASN 121 -199 LEU 120 GLU 122 -200 LEU 120 ASP 123 -201 LEU 120 GLU 124 -202 ASN 121 ASP 123 -203 ASN 121 GLU 124 -204 GLU 122 GLU 124 -205 GLU 122 ILE 125 -206 ASP 123 ILE 125 -207 ASP 123 GLN 126 -208 GLU 124 GLN 126 -209 GLU 124 LYS 127 -210 ILE 125 LYS 127 -211 ILE 125 MET 128 -212 ILE 125 VAL 129 -213 GLN 126 MET 128 -214 GLN 126 VAL 129 -215 GLN 126 ARG 130 -216 LYS 127 VAL 129 -217 LYS 127 ARG 130 -218 LYS 127 ASP 131 -219 MET 128 ARG 130 -220 MET 128 ASP 131 -221 VAL 129 ASP 131 -222 VAL 129 ALA 132 -223 ARG 130 ALA 132 -224 ARG 130 GLU 133 -225 ASP 131 GLU 133 -226 ASP 131 ALA 134 -227 ASP 131 ASN 135 -228 ALA 132 ALA 134 -229 ALA 132 ASN 135 -230 GLU 133 ASN 135 -231 GLU 133 ALA 136 -232 ALA 134 ALA 136 -233 ASN 135 GLU 137 -234 ASN 135 ALA 138 -235 ALA 136 ALA 138 -236 ALA 136 ASP 139 -237 ALA 136 ARG 140 -238 GLU 137 ASP 139 -239 GLU 137 ARG 140 -240 GLU 137 LYS 141 -241 ALA 138 ARG 140 -242 ALA 138 LYS 141 -243 ASP 139 LYS 141 -244 ASP 139 PHE 142 -245 ARG 140 PHE 142 -246 ARG 140 GLU 143 -247 LYS 141 GLU 143 -248 LYS 141 GLU 144 -249 PHE 142 GLU 144 -250 PHE 142 LEU 145 -251 PHE 142 VAL 146 -252 GLU 143 LEU 145 -253 GLU 143 VAL 146 -254 GLU 143 GLN 147 -255 GLU 144 VAL 146 -256 GLU 144 GLN 147 -257 LEU 145 GLN 147 -258 LEU 145 THR 148 -259 VAL 146 THR 148 -260 VAL 146 ARG 149 -261 VAL 146 ASN 150 -262 GLN 147 ARG 149 -263 GLN 147 ASN 150 -264 THR 148 ASN 150 -265 THR 148 GLN 151 -266 ARG 149 GLN 151 -267 ARG 149 GLY 152 -268 ARG 149 ASP 153 -269 ASN 150 GLY 152 -270 ASN 150 ASP 153 -271 GLN 151 ASP 153 -272 GLN 151 HIS 154 -273 GLY 152 HIS 154 -274 GLY 152 LEU 155 -275 GLY 152 LEU 156 -276 ASP 153 LEU 155 -277 ASP 153 LEU 156 -278 ASP 153 HIS 157 -279 HIS 154 LEU 156 -280 HIS 154 HIS 157 -281 HIS 154 SER 158 -282 LEU 155 HIS 157 -283 LEU 155 SER 158 -284 LEU 155 THR 159 -285 LEU 156 SER 158 -286 LEU 156 THR 159 -287 HIS 157 THR 159 -288 HIS 157 ARG 160 -289 SER 158 ARG 160 -290 SER 158 LYS 161 -291 SER 158 GLN 162 -292 THR 159 LYS 161 -293 THR 159 GLN 162 -294 ARG 160 GLN 162 -295 ARG 160 VAL 163 -296 LYS 161 VAL 163 -297 LYS 161 GLU 164 -298 GLN 162 GLU 164 -299 GLN 162 GLU 165 -300 VAL 163 GLU 165 -301 VAL 163 ALA 166 -302 GLU 164 ALA 166 -303 GLU 164 GLY 167 -304 GLU 165 GLY 167 -305 ALA 166 ASP 168 -306 ALA 166 LYS 169 -307 GLY 167 LYS 169 -308 ASP 168 LEU 170 -309 LEU 170 ALA 172 -310 LEU 170 ASP 174 -311 PRO 171 ASP 173 -312 PRO 171 ASP 174 -313 PRO 171 LYS 175 -314 ALA 172 ASP 174 -315 ALA 172 LYS 175 -316 ASP 173 LYS 175 -317 ASP 173 THR 176 -318 ASP 174 THR 176 -319 ASP 174 ALA 177 -320 LYS 175 ALA 177 -321 LYS 175 ILE 178 -322 LYS 175 GLU 179 -323 THR 176 ILE 178 -324 THR 176 GLU 179 -325 THR 176 SER 180 -326 ALA 177 GLU 179 -327 ALA 177 SER 180 -328 ALA 177 ALA 181 -329 ILE 178 SER 180 -330 ILE 178 ALA 181 -331 ILE 178 LEU 182 -332 GLU 179 ALA 181 -333 GLU 179 LEU 182 -334 SER 180 LEU 182 -335 SER 180 THR 183 -336 ALA 181 THR 183 -337 ALA 181 ALA 184 -338 ALA 181 LEU 185 -339 LEU 182 ALA 184 -340 LEU 182 LEU 185 -341 THR 183 LEU 185 -342 THR 183 GLU 186 -343 ALA 184 GLU 186 -344 ALA 184 THR 187 -345 LEU 185 THR 187 -346 LEU 185 ALA 188 -347 GLU 186 ALA 188 -348 GLU 186 LEU 189 -349 THR 187 LEU 189 -350 THR 187 LYS 190 -351 ALA 188 LYS 190 -352 LEU 189 GLY 191 -353 GLY 191 ASP 193 -354 GLU 192 LYS 194 -355 ASP 193 ALA 195 -356 ASP 193 ALA 196 -357 LYS 194 ALA 196 -358 LYS 194 ILE 197 -359 LYS 194 GLU 198 -360 ALA 195 ILE 197 -361 ALA 195 GLU 198 -362 ALA 196 GLU 198 -363 ALA 196 ALA 199 -364 ILE 197 ALA 199 -365 ILE 197 LYS 200 -366 GLU 198 LYS 200 -367 GLU 198 MET 201 -368 ALA 199 MET 201 -369 ALA 199 GLN 202 -370 ALA 199 GLU 203 -371 LYS 200 GLN 202 -372 LYS 200 GLU 203 -373 LYS 200 LEU 204 -374 MET 201 GLU 203 -375 MET 201 LEU 204 -376 GLN 202 LEU 204 -377 GLN 202 ALA 205 -378 GLN 202 GLN 206 -379 GLU 203 ALA 205 -380 GLU 203 GLN 206 -381 LEU 204 GLN 206 -382 LEU 204 VAL 207 -383 ALA 205 VAL 207 -384 ALA 205 SER 208 -385 GLN 206 SER 208 -386 VAL 207 GLN 209 -387 SER 208 LYS 210 -388 SER 208 LEU 211 -389 GLN 209 LEU 211 -390 GLN 209 MET 212 -391 LYS 210 MET 212 -392 LYS 210 GLU 213 -393 LYS 210 ILE 214 -394 LEU 211 GLU 213 -395 LEU 211 ILE 214 -396 LEU 211 ALA 215 -397 MET 212 ILE 214 -398 MET 212 ALA 215 -399 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -PHE 89 ASP 90 ILE 91 ASP 92 -LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -237.330269503927 - VDW energy between peptide-group centers: -2.48569771362706 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.65170 - 2 VAL 7 ASN 28 -0.57717 - 3 VAL 7 THR 29 -0.66186 - 4 THR 8 LYS 27 -0.31287 - 5 PRO 9 LYS 27 -0.38081 - 6 LEU 10 ALA 26 -0.50046 - 7 LEU 10 GLN 55 -0.71540 - 8 LEU 10 GLY 56 -0.54170 - 9 SER 11 ILE 25 -0.66615 - 10 SER 11 GLN 55 -1.75536 - 11 LEU 12 THR 23 -0.45200 - 12 LEU 12 LEU 24 -0.37502 - 13 LEU 12 LEU 54 -0.50193 - 14 GLY 13 MET 21 -0.31625 - 15 GLY 13 THR 22 -0.36958 - 16 GLY 13 VAL 53 -0.47605 - 17 ILE 14 HIS 52 -0.31543 - 18 GLU 15 GLY 19 -0.41785 - 19 GLU 15 VAL 20 -0.99619 - 20 THR 16 GLY 18 -2.82296 - 21 GLY 19 ARG 60 -0.53029 - 22 VAL 20 LYS 59 -0.50331 - 23 VAL 20 ARG 60 -0.66360 - 24 ALA 26 ASN 28 -0.57957 - 25 PRO 32 ILE 91 -0.42330 - 26 THR 33 ASP 90 -0.54127 - 27 LYS 34 THR 88 -0.37523 - 28 LYS 34 PHE 89 -0.35266 - 29 HIS 35 THR 88 -0.45615 - 30 SER 36 VAL 87 -0.79095 - 31 PHE 39 ARG 219 -0.80341 - 32 THR 41 ARG 80 -0.30874 - 33 ALA 42 ARG 80 -0.54185 - 34 GLU 43 PRO 79 -1.80702 - 35 ASP 44 ALA 78 -0.31813 - 36 SER 47 ASP 73 -0.33284 - 37 SER 47 GLY 74 -0.51880 - 38 ALA 48 LEU 72 -1.13599 - 39 VAL 49 ASN 71 -0.55549 - 40 VAL 49 THR 223 -0.71520 - 41 SER 50 PHE 70 -0.52117 - 42 ILE 51 GLN 69 -0.59611 - 43 HIS 52 GLY 68 -0.83791 - 44 VAL 53 SER 66 -1.23912 - 45 LEU 54 ASN 64 -0.40413 - 46 LEU 54 LYS 65 -0.64625 - 47 ARG 60 ALA 62 -1.15824 - 48 ALA 61 ASP 63 -0.96368 - 49 PRO 79 GLY 81 -0.58676 - 50 ILE 85 ALA 101 -0.90563 - 51 ILE 85 LYS 102 -0.36329 - 52 GLU 86 ALA 101 -0.41331 - 53 PHE 89 HIS 98 -0.52974 - 54 ASP 90 LEU 97 -0.65964 - 55 ILE 91 GLY 95 -0.44725 - 56 ILE 91 ILE 96 -0.43494 - 57 ASP 92 ASP 94 -1.20737 - 58 ILE 96 ILE 114 -0.30985 - 59 LEU 97 THR 113 -0.52979 - 60 HIS 98 ILE 112 -0.53139 - 61 VAL 99 LYS 111 -0.63987 - 62 SER 100 GLU 109 -0.48659 - 63 SER 100 GLN 110 -0.59729 - 64 ALA 101 GLU 109 -0.38518 - 65 LYS 102 GLY 107 -1.05571 - 66 LYS 102 LYS 108 -0.37736 - 67 ASP 103 ASN 105 -0.61604 - 68 LYS 115 SER 117 -1.05912 - 69 LEU 120 GLU 124 -0.51935 - 70 ASN 121 ASP 123 -1.57915 - 71 ASN 121 GLU 124 -1.41944 - 72 GLU 122 GLU 124 -4.10445 - 73 GLU 122 ILE 125 -0.39338 - 74 GLU 124 GLN 126 -0.66316 - 75 GLU 124 LYS 127 -0.46851 - 76 ILE 125 LYS 127 -2.33831 - 77 ILE 125 MET 128 -0.43666 - 78 GLN 126 MET 128 -2.49384 - 79 GLN 126 VAL 129 -1.44510 - 80 LYS 127 VAL 129 -1.33806 - 81 LYS 127 ARG 130 -0.61842 - 82 MET 128 ARG 130 -0.88902 - 83 MET 128 ASP 131 -0.49340 - 84 VAL 129 ASP 131 -1.08263 - 85 ASP 131 GLU 133 -0.88934 - 86 ASP 131 ALA 134 -0.38701 - 87 ALA 132 ALA 134 -0.97361 - 88 ALA 132 ASN 135 -1.04710 - 89 GLU 133 ASN 135 -4.98118 - 90 ASN 135 GLU 137 -0.74000 - 91 ASN 135 ALA 138 -0.34270 - 92 ALA 136 ALA 138 -1.20393 - 93 ALA 136 ASP 139 -0.71038 - 94 GLU 137 ASP 139 -5.12526 - 95 GLU 137 ARG 140 -1.39375 - 96 ALA 138 ARG 140 -1.38907 - 97 ALA 138 LYS 141 -0.76123 - 98 ASP 139 LYS 141 -1.29018 - 99 LYS 141 GLU 143 -0.96438 -100 LYS 141 GLU 144 -0.39745 -101 PHE 142 GLU 144 -0.93844 -102 PHE 142 LEU 145 -0.46213 -103 GLU 143 LEU 145 -3.32759 -104 GLU 143 VAL 146 -0.73046 -105 GLU 144 VAL 146 -0.64486 -106 GLU 144 GLN 147 -0.41677 -107 LEU 145 GLN 147 -1.43231 -108 GLN 147 ARG 149 -0.80491 -109 GLN 147 ASN 150 -0.45961 -110 THR 148 ASN 150 -1.20858 -111 THR 148 GLN 151 -0.42739 -112 ARG 149 GLN 151 -5.97167 -113 ARG 149 GLY 152 -1.11727 -114 ASN 150 GLY 152 -0.94975 -115 GLN 151 ASP 153 -0.94875 -116 GLN 151 HIS 154 -0.42453 -117 GLY 152 HIS 154 -2.27239 -118 GLY 152 LEU 155 -0.70584 -119 ASP 153 LEU 155 -1.25541 -120 ASP 153 LEU 156 -0.48854 -121 HIS 154 LEU 156 -0.85416 -122 HIS 154 HIS 157 -0.43539 -123 LEU 155 HIS 157 -0.94286 -124 LEU 155 SER 158 -0.55256 -125 LEU 156 SER 158 -1.19738 -126 LEU 156 THR 159 -0.66274 -127 HIS 157 THR 159 -0.97174 -128 THR 159 LYS 161 -0.90014 -129 LYS 161 VAL 163 -0.94120 -130 VAL 163 GLU 165 -0.65699 -131 VAL 163 ALA 166 -0.49550 -132 GLU 164 ALA 166 -4.47479 -133 ALA 166 ASP 168 -1.02803 -134 ALA 166 LYS 169 -0.50413 -135 GLY 167 LYS 169 -0.88565 -136 PRO 171 ASP 173 -1.32979 -137 PRO 171 ASP 174 -0.60942 -138 ALA 172 ASP 174 -1.27545 -139 ALA 172 LYS 175 -0.39064 -140 ASP 173 LYS 175 -0.81563 -141 ASP 174 THR 176 -0.92628 -142 LYS 175 ALA 177 -0.64799 -143 LYS 175 ILE 178 -0.34143 -144 THR 176 ILE 178 -1.01113 -145 THR 176 GLU 179 -0.49080 -146 ALA 177 GLU 179 -1.27633 -147 ALA 177 SER 180 -0.66459 -148 ILE 178 SER 180 -1.58328 -149 ILE 178 ALA 181 -0.64053 -150 GLU 179 ALA 181 -0.92252 -151 GLU 179 LEU 182 -0.38231 -152 SER 180 LEU 182 -1.08746 -153 SER 180 THR 183 -0.39196 -154 ALA 181 THR 183 -1.27341 -155 ALA 181 ALA 184 -0.51274 -156 LEU 182 ALA 184 -1.12907 -157 LEU 182 LEU 185 -0.49619 -158 THR 183 LEU 185 -1.21106 -159 THR 183 GLU 186 -0.43117 -160 ALA 184 GLU 186 -1.23367 -161 ALA 184 THR 187 -0.49334 -162 LEU 185 THR 187 -1.15637 -163 LEU 185 ALA 188 -0.41032 -164 GLU 186 ALA 188 -0.86892 -165 GLU 186 LEU 189 -0.33679 -166 THR 187 LEU 189 -1.29887 -167 ALA 188 LYS 190 -0.99080 -168 ASP 193 ALA 195 -1.05379 -169 ASP 193 ALA 196 -0.33836 -170 LYS 194 ALA 196 -0.80171 -171 LYS 194 ILE 197 -0.51253 -172 ALA 195 ILE 197 -1.64749 -173 ALA 195 GLU 198 -0.89683 -174 ALA 196 GLU 198 -1.51068 -175 ILE 197 ALA 199 -0.55907 -176 GLU 198 LYS 200 -0.70926 -177 GLU 198 MET 201 -0.39277 -178 ALA 199 MET 201 -1.68110 -179 ALA 199 GLN 202 -0.73684 -180 LYS 200 GLN 202 -3.08961 -181 LYS 200 GLU 203 -0.73324 -182 MET 201 GLU 203 -0.99821 -183 MET 201 LEU 204 -0.36289 -184 GLN 202 LEU 204 -1.05106 -185 GLN 202 ALA 205 -0.50731 -186 GLU 203 ALA 205 -1.18337 -187 GLU 203 GLN 206 -0.44217 -188 LEU 204 GLN 206 -1.28596 -189 LEU 204 VAL 207 -0.46862 -190 ALA 205 VAL 207 -0.74122 -191 SER 208 LYS 210 -0.85029 -192 SER 208 LEU 211 -0.30129 -193 GLN 209 LEU 211 -0.70500 -194 GLN 209 MET 212 -0.35341 -195 LYS 210 MET 212 -1.43753 -196 LYS 210 GLU 213 -0.56234 -197 LEU 211 GLU 213 -1.39438 -198 LEU 211 ILE 214 -0.69000 -199 MET 212 ILE 214 -1.19320 -200 MET 212 ALA 215 -0.45819 -201 GLU 213 ALA 215 -0.74615 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.65170 - 2 VAL 7 THR 29 -0.66186 - 3 PRO 9 LYS 27 -0.38081 - 4 LEU 10 ALA 26 -0.50046 - 5 LEU 10 GLY 56 -0.54170 - 6 SER 11 ILE 25 -0.66615 - 7 SER 11 GLN 55 -1.75536 - 8 LEU 12 THR 23 -0.45200 - 9 LEU 12 LEU 54 -0.50193 - 10 GLY 13 THR 22 -0.36958 - 11 GLY 13 VAL 53 -0.47605 - 12 ILE 14 HIS 52 -0.31543 - 13 GLU 15 VAL 20 -0.99619 - 14 THR 16 GLY 18 -2.82296 - 15 VAL 20 ARG 60 -0.66360 - 16 ALA 26 ASN 28 -0.57957 - 17 PRO 32 ILE 91 -0.42330 - 18 THR 33 ASP 90 -0.54127 - 19 LYS 34 PHE 89 -0.35266 - 20 HIS 35 THR 88 -0.45615 - 21 SER 36 VAL 87 -0.79095 - 22 PHE 39 ARG 219 -0.80341 - 23 ALA 42 ARG 80 -0.54185 - 24 GLU 43 PRO 79 -1.80702 - 25 ASP 44 ALA 78 -0.31813 - 26 SER 47 GLY 74 -0.51880 - 27 ALA 48 LEU 72 -1.13599 - 28 VAL 49 ASN 71 -0.55549 - 29 VAL 49 THR 223 -0.71520 - 30 SER 50 PHE 70 -0.52117 - 31 ILE 51 GLN 69 -0.59611 - 32 HIS 52 GLY 68 -0.83791 - 33 VAL 53 SER 66 -1.23912 - 34 LEU 54 LYS 65 -0.64625 - 35 ARG 60 ALA 62 -1.15824 - 36 ALA 61 ASP 63 -0.96368 - 37 PRO 79 GLY 81 -0.58676 - 38 ILE 85 ALA 101 -0.90563 - 39 PHE 89 HIS 98 -0.52974 - 40 ASP 90 LEU 97 -0.65964 - 41 ILE 91 GLY 95 -0.44725 - 42 ASP 92 ASP 94 -1.20737 - 43 ILE 96 ILE 114 -0.30985 - 44 LEU 97 THR 113 -0.52979 - 45 HIS 98 ILE 112 -0.53139 - 46 VAL 99 LYS 111 -0.63987 - 47 SER 100 GLN 110 -0.59729 - 48 ALA 101 GLU 109 -0.38518 - 49 LYS 102 GLY 107 -1.05571 - 50 ASP 103 ASN 105 -0.61604 - 51 LYS 115 SER 117 -1.05912 - 52 LEU 120 GLU 124 -0.51935 - 53 ASN 121 ASP 123 -1.57915 - 54 ASN 121 GLU 124 -1.41944 - 55 GLU 122 GLU 124 -4.10445 - 56 GLU 122 ILE 125 -0.39338 - 57 GLU 124 GLN 126 -0.66316 - 58 GLU 124 LYS 127 -0.46851 - 59 ILE 125 LYS 127 -2.33831 - 60 ILE 125 MET 128 -0.43666 - 61 GLN 126 MET 128 -2.49384 - 62 GLN 126 VAL 129 -1.44510 - 63 LYS 127 VAL 129 -1.33806 - 64 LYS 127 ARG 130 -0.61842 - 65 MET 128 ARG 130 -0.88902 - 66 MET 128 ASP 131 -0.49340 - 67 VAL 129 ASP 131 -1.08263 - 68 ASP 131 GLU 133 -0.88934 - 69 ASP 131 ALA 134 -0.38701 - 70 ALA 132 ALA 134 -0.97361 - 71 ALA 132 ASN 135 -1.04710 - 72 GLU 133 ASN 135 -4.98118 - 73 ASN 135 GLU 137 -0.74000 - 74 ASN 135 ALA 138 -0.34270 - 75 ALA 136 ALA 138 -1.20393 - 76 ALA 136 ASP 139 -0.71038 - 77 GLU 137 ASP 139 -5.12526 - 78 GLU 137 ARG 140 -1.39375 - 79 ALA 138 ARG 140 -1.38907 - 80 ALA 138 LYS 141 -0.76123 - 81 ASP 139 LYS 141 -1.29018 - 82 LYS 141 GLU 143 -0.96438 - 83 LYS 141 GLU 144 -0.39745 - 84 PHE 142 GLU 144 -0.93844 - 85 PHE 142 LEU 145 -0.46213 - 86 GLU 143 LEU 145 -3.32759 - 87 GLU 143 VAL 146 -0.73046 - 88 GLU 144 VAL 146 -0.64486 - 89 GLU 144 GLN 147 -0.41677 - 90 LEU 145 GLN 147 -1.43231 - 91 GLN 147 ARG 149 -0.80491 - 92 GLN 147 ASN 150 -0.45961 - 93 THR 148 ASN 150 -1.20858 - 94 THR 148 GLN 151 -0.42739 - 95 ARG 149 GLN 151 -5.97167 - 96 ARG 149 GLY 152 -1.11727 - 97 ASN 150 GLY 152 -0.94975 - 98 GLN 151 ASP 153 -0.94875 - 99 GLN 151 HIS 154 -0.42453 -100 GLY 152 HIS 154 -2.27239 -101 GLY 152 LEU 155 -0.70584 -102 ASP 153 LEU 155 -1.25541 -103 ASP 153 LEU 156 -0.48854 -104 HIS 154 LEU 156 -0.85416 -105 HIS 154 HIS 157 -0.43539 -106 LEU 155 HIS 157 -0.94286 -107 LEU 155 SER 158 -0.55256 -108 LEU 156 SER 158 -1.19738 -109 LEU 156 THR 159 -0.66274 -110 HIS 157 THR 159 -0.97174 -111 THR 159 LYS 161 -0.90014 -112 LYS 161 VAL 163 -0.94120 -113 VAL 163 GLU 165 -0.65699 -114 VAL 163 ALA 166 -0.49550 -115 GLU 164 ALA 166 -4.47479 -116 ALA 166 ASP 168 -1.02803 -117 ALA 166 LYS 169 -0.50413 -118 GLY 167 LYS 169 -0.88565 -119 PRO 171 ASP 173 -1.32979 -120 PRO 171 ASP 174 -0.60942 -121 ALA 172 ASP 174 -1.27545 -122 ALA 172 LYS 175 -0.39064 -123 ASP 173 LYS 175 -0.81563 -124 ASP 174 THR 176 -0.92628 -125 LYS 175 ALA 177 -0.64799 -126 LYS 175 ILE 178 -0.34143 -127 THR 176 ILE 178 -1.01113 -128 THR 176 GLU 179 -0.49080 -129 ALA 177 GLU 179 -1.27633 -130 ALA 177 SER 180 -0.66459 -131 ILE 178 SER 180 -1.58328 -132 ILE 178 ALA 181 -0.64053 -133 GLU 179 ALA 181 -0.92252 -134 GLU 179 LEU 182 -0.38231 -135 SER 180 LEU 182 -1.08746 -136 SER 180 THR 183 -0.39196 -137 ALA 181 THR 183 -1.27341 -138 ALA 181 ALA 184 -0.51274 -139 LEU 182 ALA 184 -1.12907 -140 LEU 182 LEU 185 -0.49619 -141 THR 183 LEU 185 -1.21106 -142 THR 183 GLU 186 -0.43117 -143 ALA 184 GLU 186 -1.23367 -144 ALA 184 THR 187 -0.49334 -145 LEU 185 THR 187 -1.15637 -146 LEU 185 ALA 188 -0.41032 -147 GLU 186 ALA 188 -0.86892 -148 GLU 186 LEU 189 -0.33679 -149 THR 187 LEU 189 -1.29887 -150 ALA 188 LYS 190 -0.99080 -151 ASP 193 ALA 195 -1.05379 -152 ASP 193 ALA 196 -0.33836 -153 LYS 194 ALA 196 -0.80171 -154 LYS 194 ILE 197 -0.51253 -155 ALA 195 ILE 197 -1.64749 -156 ALA 195 GLU 198 -0.89683 -157 ALA 196 GLU 198 -1.51068 -158 ILE 197 ALA 199 -0.55907 -159 GLU 198 LYS 200 -0.70926 -160 GLU 198 MET 201 -0.39277 -161 ALA 199 MET 201 -1.68110 -162 ALA 199 GLN 202 -0.73684 -163 LYS 200 GLN 202 -3.08961 -164 LYS 200 GLU 203 -0.73324 -165 MET 201 GLU 203 -0.99821 -166 MET 201 LEU 204 -0.36289 -167 GLN 202 LEU 204 -1.05106 -168 GLN 202 ALA 205 -0.50731 -169 GLU 203 ALA 205 -1.18337 -170 GLU 203 GLN 206 -0.44217 -171 LEU 204 GLN 206 -1.28596 -172 LEU 204 VAL 207 -0.46862 -173 ALA 205 VAL 207 -0.74122 -174 SER 208 LYS 210 -0.85029 -175 SER 208 LEU 211 -0.30129 -176 GLN 209 LEU 211 -0.70500 -177 GLN 209 MET 212 -0.35341 -178 LYS 210 MET 212 -1.43753 -179 LYS 210 GLU 213 -0.56234 -180 LEU 211 GLU 213 -1.39438 -181 LEU 211 ILE 214 -0.69000 -182 MET 212 ILE 214 -1.19320 -183 MET 212 ALA 215 -0.45819 -184 GLU 213 ALA 215 -0.74615 -Helix 1 123 131 -Helix 2 140 146 -Helix 3 150 159 -Helix 4 174 190 -Helix 5 193 199 -Helix 6 200 208 -Helix 7 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 14 56 51 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 41 44 80 77 -antiparallel beta 5 47 52 72 67 -antiparallel beta 6 95 101 114 108 - UNRES seq: - beta 9 12 28 25 - beta 10 15 57 52 - beta 32 37 92 87 - beta 42 45 81 78 - beta 48 53 73 68 - beta 96 102 115 109 - helix 124 132 - helix 141 147 - helix 151 160 - helix 175 191 - helix 194 200 - helix 201 209 - helix 210 216 - roznica 0.599621586320116 1 - roznica 0.599177414884695 1 - roznica 0.598413507802154 1 - roznica 0.597336920042567 1 - roznica 0.595955044857270 1 - roznica 0.594275017413086 1 - roznica 0.592303959599474 1 - roznica 0.590049821825776 1 - roznica 0.587522374363953 1 - roznica 0.584733862448678 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 LEU 5 THR 30 - 3 ASP 6 THR 29 - 4 ASP 6 THR 30 - 5 VAL 7 PRO 9 - 6 VAL 7 LYS 27 - 7 VAL 7 ASN 28 - 8 VAL 7 THR 29 - 9 VAL 7 THR 30 - 10 THR 8 LEU 10 - 11 THR 8 LYS 27 - 12 THR 8 ASN 28 - 13 PRO 9 LYS 27 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 ILE 14 VAL 53 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 MET 17 LEU 221 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 VAL 20 ALA 61 - 58 THR 23 ILE 25 - 59 ALA 26 ASN 28 - 60 LYS 27 THR 29 - 61 THR 30 PRO 32 - 62 ILE 31 ILE 91 - 63 ILE 31 ASP 92 - 64 PRO 32 ASP 90 - 65 PRO 32 ILE 91 - 66 THR 33 PHE 89 - 67 THR 33 ASP 90 - 68 LYS 34 THR 88 - 69 LYS 34 PHE 89 - 70 HIS 35 VAL 87 - 71 HIS 35 THR 88 - 72 SER 36 GLU 86 - 73 SER 36 VAL 87 - 74 VAL 38 ASN 218 - 75 VAL 38 ARG 219 - 76 PHE 39 PRO 83 - 77 PHE 39 GLN 84 - 78 PHE 39 ASN 218 - 79 PHE 39 ARG 219 - 80 PHE 39 LEU 220 - 81 SER 40 ALA 42 - 82 SER 40 ARG 80 - 83 SER 40 GLY 81 - 84 SER 40 MET 82 - 85 SER 40 PRO 83 - 86 SER 40 ARG 219 - 87 SER 40 LEU 220 - 88 THR 41 GLU 43 - 89 THR 41 ARG 80 - 90 THR 41 LEU 220 - 91 THR 41 LEU 221 - 92 ALA 42 PRO 79 - 93 ALA 42 ARG 80 - 94 GLU 43 ASN 45 - 95 GLU 43 ALA 78 - 96 GLU 43 PRO 79 - 97 GLU 43 ARG 80 - 98 ASP 44 GLN 46 - 99 ASP 44 PRO 77 -100 ASP 44 ALA 78 -101 ASP 44 PRO 79 -102 ASN 45 SER 47 -103 GLN 46 ALA 48 -104 SER 47 ASP 73 -105 SER 47 GLY 74 -106 SER 47 ILE 75 -107 ALA 48 ASN 71 -108 ALA 48 LEU 72 -109 ALA 48 ASP 73 -110 VAL 49 PHE 70 -111 VAL 49 ASN 71 -112 VAL 49 LEU 72 -113 VAL 49 LEU 222 -114 VAL 49 THR 223 -115 SER 50 GLN 69 -116 SER 50 PHE 70 -117 SER 50 ASN 71 -118 ILE 51 GLY 68 -119 ILE 51 GLN 69 -120 HIS 52 SER 66 -121 HIS 52 LEU 67 -122 HIS 52 GLY 68 -123 HIS 52 GLN 69 -124 VAL 53 LYS 65 -125 VAL 53 SER 66 -126 VAL 53 LEU 67 -127 LEU 54 ASN 64 -128 LEU 54 LYS 65 -129 LEU 54 SER 66 -130 GLN 55 ASN 64 -131 ARG 58 ARG 60 -132 LYS 59 ALA 61 -133 ARG 60 ALA 62 -134 ARG 60 ASP 63 -135 ALA 61 ASP 63 -136 ALA 62 ASN 64 -137 LYS 65 LEU 67 -138 SER 66 GLY 68 -139 LEU 72 GLY 74 -140 ILE 75 PRO 77 -141 ALA 78 ARG 80 -142 PRO 79 GLY 81 -143 ARG 80 MET 82 -144 GLY 81 PRO 83 -145 PRO 83 ILE 85 -146 GLN 84 LYS 102 -147 ILE 85 ALA 101 -148 ILE 85 LYS 102 -149 GLU 86 SER 100 -150 GLU 86 ALA 101 -151 VAL 87 PHE 89 -152 THR 88 ASP 90 -153 THR 88 VAL 99 -154 PHE 89 LEU 97 -155 PHE 89 HIS 98 -156 ASP 90 ILE 96 -157 ASP 90 LEU 97 -158 ASP 90 HIS 98 -159 ILE 91 ALA 93 -160 ILE 91 ASP 94 -161 ILE 91 GLY 95 -162 ILE 91 ILE 96 -163 ILE 91 LEU 97 -164 ASP 92 ASP 94 -165 ASP 92 GLY 95 -166 ALA 93 GLY 95 -167 GLY 95 LYS 115 -168 ILE 96 THR 113 -169 ILE 96 ILE 114 -170 ILE 96 LYS 115 -171 LEU 97 ILE 112 -172 LEU 97 THR 113 -173 HIS 98 LYS 111 -174 HIS 98 ILE 112 -175 HIS 98 THR 113 -176 VAL 99 GLN 110 -177 VAL 99 LYS 111 -178 VAL 99 ILE 112 -179 SER 100 GLU 109 -180 SER 100 GLN 110 -181 ALA 101 LYS 108 -182 ALA 101 GLU 109 -183 LYS 102 LYS 104 -184 LYS 102 ASN 105 -185 LYS 102 SER 106 -186 LYS 102 GLY 107 -187 LYS 102 LYS 108 -188 ASP 103 ASN 105 -189 ASP 103 SER 106 -190 ASP 103 GLY 107 -191 LYS 104 SER 106 -192 ASN 105 GLY 107 -193 SER 106 LYS 108 -194 ILE 114 ALA 116 -195 ILE 114 SER 117 -196 LYS 115 SER 117 -197 ALA 116 SER 118 -198 GLY 119 ASN 121 -199 LEU 120 GLU 122 -200 LEU 120 ASP 123 -201 LEU 120 GLU 124 -202 ASN 121 ASP 123 -203 ASN 121 GLU 124 -204 GLU 122 GLU 124 -205 GLU 122 ILE 125 -206 ASP 123 ILE 125 -207 ASP 123 GLN 126 -208 GLU 124 GLN 126 -209 GLU 124 LYS 127 -210 ILE 125 LYS 127 -211 ILE 125 MET 128 -212 ILE 125 VAL 129 -213 GLN 126 MET 128 -214 GLN 126 VAL 129 -215 GLN 126 ARG 130 -216 LYS 127 VAL 129 -217 LYS 127 ARG 130 -218 LYS 127 ASP 131 -219 MET 128 ARG 130 -220 MET 128 ASP 131 -221 VAL 129 ASP 131 -222 VAL 129 ALA 132 -223 ARG 130 ALA 132 -224 ARG 130 GLU 133 -225 ASP 131 GLU 133 -226 ASP 131 ALA 134 -227 ASP 131 ASN 135 -228 ALA 132 ALA 134 -229 ALA 132 ASN 135 -230 GLU 133 ASN 135 -231 GLU 133 ALA 136 -232 ALA 134 ALA 136 -233 ASN 135 GLU 137 -234 ASN 135 ALA 138 -235 ALA 136 ALA 138 -236 ALA 136 ASP 139 -237 ALA 136 ARG 140 -238 GLU 137 ASP 139 -239 GLU 137 ARG 140 -240 GLU 137 LYS 141 -241 ALA 138 ARG 140 -242 ALA 138 LYS 141 -243 ASP 139 LYS 141 -244 ASP 139 PHE 142 -245 ARG 140 PHE 142 -246 ARG 140 GLU 143 -247 LYS 141 GLU 143 -248 LYS 141 GLU 144 -249 PHE 142 GLU 144 -250 PHE 142 LEU 145 -251 PHE 142 VAL 146 -252 GLU 143 LEU 145 -253 GLU 143 VAL 146 -254 GLU 143 GLN 147 -255 GLU 144 VAL 146 -256 GLU 144 GLN 147 -257 LEU 145 GLN 147 -258 LEU 145 THR 148 -259 VAL 146 THR 148 -260 VAL 146 ARG 149 -261 VAL 146 ASN 150 -262 GLN 147 ARG 149 -263 GLN 147 ASN 150 -264 THR 148 ASN 150 -265 THR 148 GLN 151 -266 ARG 149 GLN 151 -267 ARG 149 GLY 152 -268 ARG 149 ASP 153 -269 ASN 150 GLY 152 -270 ASN 150 ASP 153 -271 GLN 151 ASP 153 -272 GLN 151 HIS 154 -273 GLY 152 HIS 154 -274 GLY 152 LEU 155 -275 GLY 152 LEU 156 -276 ASP 153 LEU 155 -277 ASP 153 LEU 156 -278 ASP 153 HIS 157 -279 HIS 154 LEU 156 -280 HIS 154 HIS 157 -281 HIS 154 SER 158 -282 LEU 155 HIS 157 -283 LEU 155 SER 158 -284 LEU 155 THR 159 -285 LEU 156 SER 158 -286 LEU 156 THR 159 -287 HIS 157 THR 159 -288 HIS 157 ARG 160 -289 SER 158 ARG 160 -290 SER 158 LYS 161 -291 SER 158 GLN 162 -292 THR 159 LYS 161 -293 THR 159 GLN 162 -294 ARG 160 GLN 162 -295 ARG 160 VAL 163 -296 LYS 161 VAL 163 -297 LYS 161 GLU 164 -298 GLN 162 GLU 164 -299 GLN 162 GLU 165 -300 VAL 163 GLU 165 -301 VAL 163 ALA 166 -302 GLU 164 ALA 166 -303 GLU 164 GLY 167 -304 GLU 165 GLY 167 -305 ALA 166 ASP 168 -306 ALA 166 LYS 169 -307 GLY 167 LYS 169 -308 ASP 168 LEU 170 -309 LEU 170 ALA 172 -310 LEU 170 ASP 173 -311 LEU 170 ASP 174 -312 PRO 171 ASP 173 -313 PRO 171 ASP 174 -314 PRO 171 LYS 175 -315 ALA 172 ASP 174 -316 ALA 172 LYS 175 -317 ASP 173 LYS 175 -318 ASP 173 THR 176 -319 ASP 174 THR 176 -320 ASP 174 ALA 177 -321 LYS 175 ALA 177 -322 LYS 175 ILE 178 -323 LYS 175 GLU 179 -324 THR 176 ILE 178 -325 THR 176 GLU 179 -326 THR 176 SER 180 -327 ALA 177 GLU 179 -328 ALA 177 SER 180 -329 ALA 177 ALA 181 -330 ILE 178 SER 180 -331 ILE 178 ALA 181 -332 ILE 178 LEU 182 -333 GLU 179 ALA 181 -334 GLU 179 LEU 182 -335 SER 180 LEU 182 -336 SER 180 THR 183 -337 ALA 181 THR 183 -338 ALA 181 ALA 184 -339 ALA 181 LEU 185 -340 LEU 182 ALA 184 -341 LEU 182 LEU 185 -342 THR 183 LEU 185 -343 THR 183 GLU 186 -344 ALA 184 GLU 186 -345 ALA 184 THR 187 -346 LEU 185 THR 187 -347 LEU 185 ALA 188 -348 GLU 186 ALA 188 -349 GLU 186 LEU 189 -350 THR 187 LEU 189 -351 THR 187 LYS 190 -352 ALA 188 LYS 190 -353 LEU 189 GLY 191 -354 GLY 191 ASP 193 -355 GLU 192 LYS 194 -356 ASP 193 ALA 195 -357 ASP 193 ALA 196 -358 LYS 194 ALA 196 -359 LYS 194 ILE 197 -360 LYS 194 GLU 198 -361 ALA 195 ILE 197 -362 ALA 195 GLU 198 -363 ALA 196 GLU 198 -364 ALA 196 ALA 199 -365 ILE 197 ALA 199 -366 ILE 197 LYS 200 -367 GLU 198 LYS 200 -368 GLU 198 MET 201 -369 ALA 199 MET 201 -370 ALA 199 GLN 202 -371 ALA 199 GLU 203 -372 LYS 200 GLN 202 -373 LYS 200 GLU 203 -374 LYS 200 LEU 204 -375 MET 201 GLU 203 -376 MET 201 LEU 204 -377 GLN 202 LEU 204 -378 GLN 202 ALA 205 -379 GLN 202 GLN 206 -380 GLU 203 ALA 205 -381 GLU 203 GLN 206 -382 LEU 204 GLN 206 -383 LEU 204 VAL 207 -384 ALA 205 VAL 207 -385 ALA 205 SER 208 -386 GLN 206 SER 208 -387 VAL 207 GLN 209 -388 SER 208 LYS 210 -389 SER 208 LEU 211 -390 GLN 209 LEU 211 -391 GLN 209 MET 212 -392 LYS 210 MET 212 -393 LYS 210 GLU 213 -394 LYS 210 ILE 214 -395 LEU 211 GLU 213 -396 LEU 211 ILE 214 -397 LEU 211 ALA 215 -398 MET 212 ILE 214 -399 MET 212 ALA 215 -400 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -PHE 89 ASP 90 ILE 91 ASP 92 -LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -235.035679664191 - VDW energy between peptide-group centers: -61.6607502545355 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.65282 - 2 VAL 7 ASN 28 -0.58376 - 3 VAL 7 THR 29 -0.66673 - 4 THR 8 LYS 27 -0.31403 - 5 PRO 9 LYS 27 -0.38365 - 6 LEU 10 ALA 26 -0.50258 - 7 LEU 10 GLN 55 -0.71106 - 8 LEU 10 GLY 56 -0.52951 - 9 SER 11 ILE 25 -0.66489 - 10 SER 11 GLN 55 -1.74553 - 11 LEU 12 THR 23 -0.45462 - 12 LEU 12 LEU 24 -0.37945 - 13 LEU 12 LEU 54 -0.49530 - 14 GLY 13 MET 21 -0.31027 - 15 GLY 13 THR 22 -0.36302 - 16 GLY 13 VAL 53 -0.48421 - 17 ILE 14 HIS 52 -0.31217 - 18 GLU 15 GLY 19 -0.43474 - 19 GLU 15 VAL 20 -0.99425 - 20 THR 16 GLY 18 -2.68732 - 21 GLY 19 ARG 60 -0.53747 - 22 VAL 20 LYS 59 -0.50386 - 23 VAL 20 ARG 60 -0.66946 - 24 ALA 26 ASN 28 -0.57992 - 25 PRO 32 ILE 91 -0.42840 - 26 THR 33 ASP 90 -0.53875 - 27 LYS 34 THR 88 -0.37399 - 28 LYS 34 PHE 89 -0.35610 - 29 HIS 35 THR 88 -0.45994 - 30 SER 36 VAL 87 -0.78938 - 31 PHE 39 ARG 219 -0.81596 - 32 THR 41 ARG 80 -0.30975 - 33 ALA 42 ARG 80 -0.52407 - 34 GLU 43 PRO 79 -1.73276 - 35 ASP 44 ALA 78 -0.31741 - 36 SER 47 ASP 73 -0.33407 - 37 SER 47 GLY 74 -0.51046 - 38 ALA 48 LEU 72 -1.04859 - 39 VAL 49 ASN 71 -0.52857 - 40 VAL 49 THR 223 -0.71794 - 41 SER 50 PHE 70 -0.52155 - 42 ILE 51 GLN 69 -0.59523 - 43 HIS 52 GLY 68 -0.83376 - 44 VAL 53 SER 66 -1.23824 - 45 LEU 54 ASN 64 -0.40663 - 46 LEU 54 LYS 65 -0.64471 - 47 ARG 60 ALA 62 -1.14079 - 48 ALA 61 ASP 63 -0.96120 - 49 PRO 79 GLY 81 -0.58802 - 50 ILE 85 ALA 101 -0.86668 - 51 ILE 85 LYS 102 -0.36341 - 52 GLU 86 ALA 101 -0.41962 - 53 PHE 89 HIS 98 -0.52926 - 54 ASP 90 LEU 97 -0.66393 - 55 ILE 91 GLY 95 -0.44540 - 56 ILE 91 ILE 96 -0.43762 - 57 ASP 92 ASP 94 -1.19815 - 58 ILE 96 ILE 114 -0.31270 - 59 LEU 97 THR 113 -0.52685 - 60 HIS 98 ILE 112 -0.53087 - 61 VAL 99 LYS 111 -0.62855 - 62 SER 100 GLU 109 -0.48256 - 63 SER 100 GLN 110 -0.59710 - 64 ALA 101 GLU 109 -0.39379 - 65 LYS 102 GLY 107 -1.05904 - 66 LYS 102 LYS 108 -0.37253 - 67 ASP 103 ASN 105 -0.61774 - 68 LYS 115 SER 117 -1.04788 - 69 LEU 120 GLU 124 -0.51833 - 70 ASN 121 ASP 123 -1.56535 - 71 ASN 121 GLU 124 -1.38962 - 72 GLU 122 GLU 124 -3.85890 - 73 GLU 122 ILE 125 -0.39560 - 74 GLU 124 GLN 126 -0.68359 - 75 GLU 124 LYS 127 -0.46593 - 76 ILE 125 LYS 127 -2.24504 - 77 ILE 125 MET 128 -0.44800 - 78 GLN 126 MET 128 -2.44509 - 79 GLN 126 VAL 129 -1.41973 - 80 LYS 127 VAL 129 -1.37034 - 81 LYS 127 ARG 130 -0.62912 - 82 MET 128 ARG 130 -0.89908 - 83 MET 128 ASP 131 -0.49499 - 84 VAL 129 ASP 131 -1.07511 - 85 ASP 131 GLU 133 -0.91330 - 86 ASP 131 ALA 134 -0.39147 - 87 ALA 132 ALA 134 -0.97803 - 88 ALA 132 ASN 135 -1.02236 - 89 GLU 133 ASN 135 -4.53907 - 90 ASN 135 GLU 137 -0.76995 - 91 ASN 135 ALA 138 -0.35183 - 92 ALA 136 ALA 138 -1.20740 - 93 ALA 136 ASP 139 -0.72358 - 94 GLU 137 ASP 139 -4.87145 - 95 GLU 137 ARG 140 -1.35302 - 96 ALA 138 ARG 140 -1.39456 - 97 ALA 138 LYS 141 -0.75280 - 98 ASP 139 LYS 141 -1.28387 - 99 LYS 141 GLU 143 -0.98974 -100 LYS 141 GLU 144 -0.40041 -101 PHE 142 GLU 144 -0.94577 -102 PHE 142 LEU 145 -0.47503 -103 GLU 143 LEU 145 -3.24543 -104 GLU 143 VAL 146 -0.71782 -105 GLU 144 VAL 146 -0.65293 -106 GLU 144 GLN 147 -0.41166 -107 LEU 145 GLN 147 -1.40044 -108 GLN 147 ARG 149 -0.82829 -109 GLN 147 ASN 150 -0.46282 -110 THR 148 ASN 150 -1.21242 -111 THR 148 GLN 151 -0.43430 -112 ARG 149 GLN 151 -5.49361 -113 ARG 149 GLY 152 -1.07487 -114 ASN 150 GLY 152 -0.95697 -115 GLN 151 ASP 153 -0.96058 -116 GLN 151 HIS 154 -0.43343 -117 GLY 152 HIS 154 -2.27926 -118 GLY 152 LEU 155 -0.71321 -119 ASP 153 LEU 155 -1.25930 -120 ASP 153 LEU 156 -0.49061 -121 HIS 154 LEU 156 -0.85850 -122 HIS 154 HIS 157 -0.43508 -123 LEU 155 HIS 157 -0.93710 -124 LEU 155 SER 158 -0.55059 -125 LEU 156 SER 158 -1.19430 -126 LEU 156 THR 159 -0.65228 -127 HIS 157 THR 159 -0.96809 -128 THR 159 LYS 161 -0.91295 -129 LYS 161 VAL 163 -0.94043 -130 VAL 163 GLU 165 -0.66378 -131 VAL 163 ALA 166 -0.49543 -132 GLU 164 ALA 166 -4.27627 -133 ALA 166 ASP 168 -1.03315 -134 ALA 166 LYS 169 -0.50085 -135 GLY 167 LYS 169 -0.87447 -136 PRO 171 ASP 173 -1.31642 -137 PRO 171 ASP 174 -0.60870 -138 ALA 172 ASP 174 -1.27178 -139 ALA 172 LYS 175 -0.39132 -140 ASP 173 LYS 175 -0.81215 -141 ASP 174 THR 176 -0.93142 -142 LYS 175 ALA 177 -0.65057 -143 LYS 175 ILE 178 -0.34247 -144 THR 176 ILE 178 -1.00177 -145 THR 176 GLU 179 -0.48335 -146 ALA 177 GLU 179 -1.25543 -147 ALA 177 SER 180 -0.65567 -148 ILE 178 SER 180 -1.56867 -149 ILE 178 ALA 181 -0.64200 -150 GLU 179 ALA 181 -0.92809 -151 GLU 179 LEU 182 -0.38173 -152 SER 180 LEU 182 -1.08267 -153 SER 180 THR 183 -0.39007 -154 ALA 181 THR 183 -1.24413 -155 ALA 181 ALA 184 -0.50963 -156 LEU 182 ALA 184 -1.13181 -157 LEU 182 LEU 185 -0.49455 -158 THR 183 LEU 185 -1.20370 -159 THR 183 GLU 186 -0.43181 -160 ALA 184 GLU 186 -1.21443 -161 ALA 184 THR 187 -0.49276 -162 LEU 185 THR 187 -1.16018 -163 LEU 185 ALA 188 -0.41421 -164 GLU 186 ALA 188 -0.87151 -165 GLU 186 LEU 189 -0.33933 -166 THR 187 LEU 189 -1.29191 -167 ALA 188 LYS 190 -0.97952 -168 ASP 193 ALA 195 -1.06085 -169 ASP 193 ALA 196 -0.34363 -170 LYS 194 ALA 196 -0.82111 -171 LYS 194 ILE 197 -0.51838 -172 ALA 195 ILE 197 -1.61826 -173 ALA 195 GLU 198 -0.88051 -174 ALA 196 GLU 198 -1.49216 -175 ILE 197 ALA 199 -0.56626 -176 GLU 198 LYS 200 -0.72353 -177 GLU 198 MET 201 -0.39307 -178 ALA 199 MET 201 -1.65482 -179 ALA 199 GLN 202 -0.72950 -180 LYS 200 GLN 202 -2.99063 -181 LYS 200 GLU 203 -0.72341 -182 MET 201 GLU 203 -0.99967 -183 MET 201 LEU 204 -0.36620 -184 GLN 202 LEU 204 -1.05396 -185 GLN 202 ALA 205 -0.51299 -186 GLU 203 ALA 205 -1.19018 -187 GLU 203 GLN 206 -0.43994 -188 LEU 204 GLN 206 -1.26781 -189 LEU 204 VAL 207 -0.47081 -190 ALA 205 VAL 207 -0.74499 -191 SER 208 LYS 210 -0.84185 -192 SER 208 LEU 211 -0.30036 -193 GLN 209 LEU 211 -0.70356 -194 GLN 209 MET 212 -0.35294 -195 LYS 210 MET 212 -1.44397 -196 LYS 210 GLU 213 -0.55980 -197 LEU 211 GLU 213 -1.37549 -198 LEU 211 ILE 214 -0.68541 -199 MET 212 ILE 214 -1.19498 -200 MET 212 ALA 215 -0.46274 -201 GLU 213 ALA 215 -0.75405 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.65282 - 2 VAL 7 THR 29 -0.66673 - 3 PRO 9 LYS 27 -0.38365 - 4 LEU 10 ALA 26 -0.50258 - 5 LEU 10 GLY 56 -0.52951 - 6 SER 11 ILE 25 -0.66489 - 7 SER 11 GLN 55 -1.74553 - 8 LEU 12 THR 23 -0.45462 - 9 LEU 12 LEU 54 -0.49530 - 10 GLY 13 THR 22 -0.36302 - 11 GLY 13 VAL 53 -0.48421 - 12 ILE 14 HIS 52 -0.31217 - 13 GLU 15 VAL 20 -0.99425 - 14 THR 16 GLY 18 -2.68732 - 15 VAL 20 ARG 60 -0.66946 - 16 ALA 26 ASN 28 -0.57992 - 17 PRO 32 ILE 91 -0.42840 - 18 THR 33 ASP 90 -0.53875 - 19 LYS 34 PHE 89 -0.35610 - 20 HIS 35 THR 88 -0.45994 - 21 SER 36 VAL 87 -0.78938 - 22 PHE 39 ARG 219 -0.81596 - 23 ALA 42 ARG 80 -0.52407 - 24 GLU 43 PRO 79 -1.73276 - 25 ASP 44 ALA 78 -0.31741 - 26 SER 47 GLY 74 -0.51046 - 27 ALA 48 LEU 72 -1.04859 - 28 VAL 49 ASN 71 -0.52857 - 29 VAL 49 THR 223 -0.71794 - 30 SER 50 PHE 70 -0.52155 - 31 ILE 51 GLN 69 -0.59523 - 32 HIS 52 GLY 68 -0.83376 - 33 VAL 53 SER 66 -1.23824 - 34 LEU 54 LYS 65 -0.64471 - 35 ARG 60 ALA 62 -1.14079 - 36 ALA 61 ASP 63 -0.96120 - 37 PRO 79 GLY 81 -0.58802 - 38 ILE 85 ALA 101 -0.86668 - 39 PHE 89 HIS 98 -0.52926 - 40 ASP 90 LEU 97 -0.66393 - 41 ILE 91 GLY 95 -0.44540 - 42 ASP 92 ASP 94 -1.19815 - 43 ILE 96 ILE 114 -0.31270 - 44 LEU 97 THR 113 -0.52685 - 45 HIS 98 ILE 112 -0.53087 - 46 VAL 99 LYS 111 -0.62855 - 47 SER 100 GLN 110 -0.59710 - 48 ALA 101 GLU 109 -0.39379 - 49 LYS 102 GLY 107 -1.05904 - 50 ASP 103 ASN 105 -0.61774 - 51 LYS 115 SER 117 -1.04788 - 52 LEU 120 GLU 124 -0.51833 - 53 ASN 121 ASP 123 -1.56535 - 54 ASN 121 GLU 124 -1.38962 - 55 GLU 122 GLU 124 -3.85890 - 56 GLU 122 ILE 125 -0.39560 - 57 GLU 124 GLN 126 -0.68359 - 58 GLU 124 LYS 127 -0.46593 - 59 ILE 125 LYS 127 -2.24504 - 60 ILE 125 MET 128 -0.44800 - 61 GLN 126 MET 128 -2.44509 - 62 GLN 126 VAL 129 -1.41973 - 63 LYS 127 VAL 129 -1.37034 - 64 LYS 127 ARG 130 -0.62912 - 65 MET 128 ARG 130 -0.89908 - 66 MET 128 ASP 131 -0.49499 - 67 VAL 129 ASP 131 -1.07511 - 68 ASP 131 GLU 133 -0.91330 - 69 ASP 131 ALA 134 -0.39147 - 70 ALA 132 ALA 134 -0.97803 - 71 ALA 132 ASN 135 -1.02236 - 72 GLU 133 ASN 135 -4.53907 - 73 ASN 135 GLU 137 -0.76995 - 74 ASN 135 ALA 138 -0.35183 - 75 ALA 136 ALA 138 -1.20740 - 76 ALA 136 ASP 139 -0.72358 - 77 GLU 137 ASP 139 -4.87145 - 78 GLU 137 ARG 140 -1.35302 - 79 ALA 138 ARG 140 -1.39456 - 80 ALA 138 LYS 141 -0.75280 - 81 ASP 139 LYS 141 -1.28387 - 82 LYS 141 GLU 143 -0.98974 - 83 LYS 141 GLU 144 -0.40041 - 84 PHE 142 GLU 144 -0.94577 - 85 PHE 142 LEU 145 -0.47503 - 86 GLU 143 LEU 145 -3.24543 - 87 GLU 143 VAL 146 -0.71782 - 88 GLU 144 VAL 146 -0.65293 - 89 GLU 144 GLN 147 -0.41166 - 90 LEU 145 GLN 147 -1.40044 - 91 GLN 147 ARG 149 -0.82829 - 92 GLN 147 ASN 150 -0.46282 - 93 THR 148 ASN 150 -1.21242 - 94 THR 148 GLN 151 -0.43430 - 95 ARG 149 GLN 151 -5.49361 - 96 ARG 149 GLY 152 -1.07487 - 97 ASN 150 GLY 152 -0.95697 - 98 GLN 151 ASP 153 -0.96058 - 99 GLN 151 HIS 154 -0.43343 -100 GLY 152 HIS 154 -2.27926 -101 GLY 152 LEU 155 -0.71321 -102 ASP 153 LEU 155 -1.25930 -103 ASP 153 LEU 156 -0.49061 -104 HIS 154 LEU 156 -0.85850 -105 HIS 154 HIS 157 -0.43508 -106 LEU 155 HIS 157 -0.93710 -107 LEU 155 SER 158 -0.55059 -108 LEU 156 SER 158 -1.19430 -109 LEU 156 THR 159 -0.65228 -110 HIS 157 THR 159 -0.96809 -111 THR 159 LYS 161 -0.91295 -112 LYS 161 VAL 163 -0.94043 -113 VAL 163 GLU 165 -0.66378 -114 VAL 163 ALA 166 -0.49543 -115 GLU 164 ALA 166 -4.27627 -116 ALA 166 ASP 168 -1.03315 -117 ALA 166 LYS 169 -0.50085 -118 GLY 167 LYS 169 -0.87447 -119 PRO 171 ASP 173 -1.31642 -120 PRO 171 ASP 174 -0.60870 -121 ALA 172 ASP 174 -1.27178 -122 ALA 172 LYS 175 -0.39132 -123 ASP 173 LYS 175 -0.81215 -124 ASP 174 THR 176 -0.93142 -125 LYS 175 ALA 177 -0.65057 -126 LYS 175 ILE 178 -0.34247 -127 THR 176 ILE 178 -1.00177 -128 THR 176 GLU 179 -0.48335 -129 ALA 177 GLU 179 -1.25543 -130 ALA 177 SER 180 -0.65567 -131 ILE 178 SER 180 -1.56867 -132 ILE 178 ALA 181 -0.64200 -133 GLU 179 ALA 181 -0.92809 -134 GLU 179 LEU 182 -0.38173 -135 SER 180 LEU 182 -1.08267 -136 SER 180 THR 183 -0.39007 -137 ALA 181 THR 183 -1.24413 -138 ALA 181 ALA 184 -0.50963 -139 LEU 182 ALA 184 -1.13181 -140 LEU 182 LEU 185 -0.49455 -141 THR 183 LEU 185 -1.20370 -142 THR 183 GLU 186 -0.43181 -143 ALA 184 GLU 186 -1.21443 -144 ALA 184 THR 187 -0.49276 -145 LEU 185 THR 187 -1.16018 -146 LEU 185 ALA 188 -0.41421 -147 GLU 186 ALA 188 -0.87151 -148 GLU 186 LEU 189 -0.33933 -149 THR 187 LEU 189 -1.29191 -150 ALA 188 LYS 190 -0.97952 -151 ASP 193 ALA 195 -1.06085 -152 ASP 193 ALA 196 -0.34363 -153 LYS 194 ALA 196 -0.82111 -154 LYS 194 ILE 197 -0.51838 -155 ALA 195 ILE 197 -1.61826 -156 ALA 195 GLU 198 -0.88051 -157 ALA 196 GLU 198 -1.49216 -158 ILE 197 ALA 199 -0.56626 -159 GLU 198 LYS 200 -0.72353 -160 GLU 198 MET 201 -0.39307 -161 ALA 199 MET 201 -1.65482 -162 ALA 199 GLN 202 -0.72950 -163 LYS 200 GLN 202 -2.99063 -164 LYS 200 GLU 203 -0.72341 -165 MET 201 GLU 203 -0.99967 -166 MET 201 LEU 204 -0.36620 -167 GLN 202 LEU 204 -1.05396 -168 GLN 202 ALA 205 -0.51299 -169 GLU 203 ALA 205 -1.19018 -170 GLU 203 GLN 206 -0.43994 -171 LEU 204 GLN 206 -1.26781 -172 LEU 204 VAL 207 -0.47081 -173 ALA 205 VAL 207 -0.74499 -174 SER 208 LYS 210 -0.84185 -175 SER 208 LEU 211 -0.30036 -176 GLN 209 LEU 211 -0.70356 -177 GLN 209 MET 212 -0.35294 -178 LYS 210 MET 212 -1.44397 -179 LYS 210 GLU 213 -0.55980 -180 LEU 211 GLU 213 -1.37549 -181 LEU 211 ILE 214 -0.68541 -182 MET 212 ILE 214 -1.19498 -183 MET 212 ALA 215 -0.46274 -184 GLU 213 ALA 215 -0.75405 -Helix 1 123 131 -Helix 2 140 146 -Helix 3 150 159 -Helix 4 174 190 -Helix 5 193 199 -Helix 6 200 208 -Helix 7 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 14 56 51 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 41 44 80 77 -antiparallel beta 5 47 52 72 67 -antiparallel beta 6 95 101 114 108 - UNRES seq: - beta 9 12 28 25 - beta 10 15 57 52 - beta 32 37 92 87 - beta 42 45 81 78 - beta 48 53 73 68 - beta 96 102 115 109 - helix 124 132 - helix 141 147 - helix 151 160 - helix 175 191 - helix 194 200 - helix 201 209 - helix 210 216 - roznica 0.581699350677515 1 - roznica 0.578435724764222 1 - roznica 0.574961838241763 1 - roznica 0.571297705673025 1 - roznica 0.567463977186804 1 - roznica 0.563481497486831 1 - roznica 0.559370947128569 1 - roznica 0.555152552631237 1 - roznica 0.550845851579272 1 - roznica 0.546469501670693 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 LEU 5 THR 30 - 3 ASP 6 THR 29 - 4 ASP 6 THR 30 - 5 VAL 7 PRO 9 - 6 VAL 7 LYS 27 - 7 VAL 7 ASN 28 - 8 VAL 7 THR 29 - 9 VAL 7 THR 30 - 10 THR 8 LEU 10 - 11 THR 8 LYS 27 - 12 THR 8 ASN 28 - 13 PRO 9 LYS 27 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 ILE 14 VAL 53 - 42 GLU 15 MET 17 - 43 GLU 15 GLY 18 - 44 GLU 15 GLY 19 - 45 GLU 15 VAL 20 - 46 GLU 15 MET 21 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 MET 17 LEU 221 - 53 GLY 19 LYS 59 - 54 GLY 19 ARG 60 - 55 GLY 19 ALA 61 - 56 VAL 20 LYS 59 - 57 VAL 20 ARG 60 - 58 VAL 20 ALA 61 - 59 THR 23 ILE 25 - 60 ALA 26 ASN 28 - 61 LYS 27 THR 29 - 62 THR 30 PRO 32 - 63 ILE 31 ILE 91 - 64 ILE 31 ASP 92 - 65 PRO 32 ASP 90 - 66 PRO 32 ILE 91 - 67 PRO 32 ASP 92 - 68 THR 33 PHE 89 - 69 THR 33 ASP 90 - 70 LYS 34 THR 88 - 71 LYS 34 PHE 89 - 72 HIS 35 VAL 87 - 73 HIS 35 THR 88 - 74 SER 36 GLU 86 - 75 SER 36 VAL 87 - 76 VAL 38 ASN 218 - 77 VAL 38 ARG 219 - 78 PHE 39 PRO 83 - 79 PHE 39 GLN 84 - 80 PHE 39 ASN 218 - 81 PHE 39 ARG 219 - 82 PHE 39 LEU 220 - 83 SER 40 ALA 42 - 84 SER 40 ARG 80 - 85 SER 40 GLY 81 - 86 SER 40 MET 82 - 87 SER 40 PRO 83 - 88 SER 40 ARG 219 - 89 SER 40 LEU 220 - 90 THR 41 GLU 43 - 91 THR 41 ARG 80 - 92 THR 41 LEU 220 - 93 THR 41 LEU 221 - 94 ALA 42 PRO 79 - 95 ALA 42 ARG 80 - 96 GLU 43 ASN 45 - 97 GLU 43 ALA 78 - 98 GLU 43 PRO 79 - 99 GLU 43 ARG 80 -100 ASP 44 GLN 46 -101 ASP 44 PRO 77 -102 ASP 44 ALA 78 -103 ASP 44 PRO 79 -104 ASN 45 SER 47 -105 GLN 46 ALA 48 -106 SER 47 ASP 73 -107 SER 47 GLY 74 -108 SER 47 ILE 75 -109 ALA 48 ASN 71 -110 ALA 48 LEU 72 -111 ALA 48 ASP 73 -112 VAL 49 PHE 70 -113 VAL 49 ASN 71 -114 VAL 49 LEU 72 -115 VAL 49 LEU 222 -116 VAL 49 THR 223 -117 SER 50 GLN 69 -118 SER 50 PHE 70 -119 SER 50 ASN 71 -120 ILE 51 GLY 68 -121 ILE 51 GLN 69 -122 HIS 52 SER 66 -123 HIS 52 LEU 67 -124 HIS 52 GLY 68 -125 HIS 52 GLN 69 -126 VAL 53 LYS 65 -127 VAL 53 SER 66 -128 VAL 53 LEU 67 -129 LEU 54 ASN 64 -130 LEU 54 LYS 65 -131 LEU 54 SER 66 -132 GLN 55 ASN 64 -133 ARG 58 ARG 60 -134 LYS 59 ALA 61 -135 ARG 60 ALA 62 -136 ARG 60 ASP 63 -137 ALA 61 ASP 63 -138 ALA 62 ASN 64 -139 LYS 65 LEU 67 -140 SER 66 GLY 68 -141 LEU 72 GLY 74 -142 ILE 75 PRO 77 -143 ALA 78 ARG 80 -144 PRO 79 GLY 81 -145 ARG 80 MET 82 -146 GLY 81 PRO 83 -147 PRO 83 ILE 85 -148 GLN 84 LYS 102 -149 ILE 85 ALA 101 -150 ILE 85 LYS 102 -151 GLU 86 SER 100 -152 GLU 86 ALA 101 -153 THR 88 ASP 90 -154 THR 88 VAL 99 -155 PHE 89 LEU 97 -156 PHE 89 HIS 98 -157 ASP 90 ILE 96 -158 ASP 90 LEU 97 -159 ASP 90 HIS 98 -160 ILE 91 ALA 93 -161 ILE 91 ASP 94 -162 ILE 91 GLY 95 -163 ILE 91 ILE 96 -164 ILE 91 LEU 97 -165 ASP 92 ASP 94 -166 ASP 92 GLY 95 -167 ALA 93 GLY 95 -168 GLY 95 LYS 115 -169 ILE 96 THR 113 -170 ILE 96 ILE 114 -171 ILE 96 LYS 115 -172 LEU 97 ILE 112 -173 LEU 97 THR 113 -174 HIS 98 LYS 111 -175 HIS 98 ILE 112 -176 HIS 98 THR 113 -177 VAL 99 GLN 110 -178 VAL 99 LYS 111 -179 VAL 99 ILE 112 -180 SER 100 GLU 109 -181 SER 100 GLN 110 -182 ALA 101 LYS 108 -183 ALA 101 GLU 109 -184 LYS 102 LYS 104 -185 LYS 102 ASN 105 -186 LYS 102 SER 106 -187 LYS 102 GLY 107 -188 LYS 102 LYS 108 -189 ASP 103 ASN 105 -190 ASP 103 SER 106 -191 ASP 103 GLY 107 -192 LYS 104 SER 106 -193 ASN 105 GLY 107 -194 SER 106 LYS 108 -195 ILE 114 ALA 116 -196 ILE 114 SER 117 -197 LYS 115 SER 117 -198 ALA 116 SER 118 -199 GLY 119 ASN 121 -200 LEU 120 GLU 122 -201 LEU 120 ASP 123 -202 LEU 120 GLU 124 -203 ASN 121 ASP 123 -204 ASN 121 GLU 124 -205 GLU 122 GLU 124 -206 GLU 122 ILE 125 -207 ASP 123 ILE 125 -208 ASP 123 GLN 126 -209 GLU 124 GLN 126 -210 GLU 124 LYS 127 -211 ILE 125 LYS 127 -212 ILE 125 MET 128 -213 ILE 125 VAL 129 -214 GLN 126 MET 128 -215 GLN 126 VAL 129 -216 GLN 126 ARG 130 -217 LYS 127 VAL 129 -218 LYS 127 ARG 130 -219 LYS 127 ASP 131 -220 MET 128 ARG 130 -221 MET 128 ASP 131 -222 VAL 129 ASP 131 -223 VAL 129 ALA 132 -224 ARG 130 ALA 132 -225 ARG 130 GLU 133 -226 ASP 131 GLU 133 -227 ASP 131 ALA 134 -228 ASP 131 ASN 135 -229 ALA 132 ALA 134 -230 ALA 132 ASN 135 -231 GLU 133 ASN 135 -232 GLU 133 ALA 136 -233 ALA 134 ALA 136 -234 ASN 135 GLU 137 -235 ASN 135 ALA 138 -236 ALA 136 ALA 138 -237 ALA 136 ASP 139 -238 ALA 136 ARG 140 -239 GLU 137 ASP 139 -240 GLU 137 ARG 140 -241 GLU 137 LYS 141 -242 ALA 138 ARG 140 -243 ALA 138 LYS 141 -244 ASP 139 LYS 141 -245 ASP 139 PHE 142 -246 ARG 140 PHE 142 -247 ARG 140 GLU 143 -248 LYS 141 GLU 143 -249 LYS 141 GLU 144 -250 PHE 142 GLU 144 -251 PHE 142 LEU 145 -252 PHE 142 VAL 146 -253 GLU 143 LEU 145 -254 GLU 143 VAL 146 -255 GLU 143 GLN 147 -256 GLU 144 VAL 146 -257 GLU 144 GLN 147 -258 LEU 145 GLN 147 -259 LEU 145 THR 148 -260 VAL 146 THR 148 -261 VAL 146 ARG 149 -262 VAL 146 ASN 150 -263 GLN 147 ARG 149 -264 GLN 147 ASN 150 -265 THR 148 ASN 150 -266 THR 148 GLN 151 -267 ARG 149 GLN 151 -268 ARG 149 GLY 152 -269 ARG 149 ASP 153 -270 ASN 150 GLY 152 -271 ASN 150 ASP 153 -272 GLN 151 ASP 153 -273 GLN 151 HIS 154 -274 GLY 152 HIS 154 -275 GLY 152 LEU 155 -276 GLY 152 LEU 156 -277 ASP 153 LEU 155 -278 ASP 153 LEU 156 -279 ASP 153 HIS 157 -280 HIS 154 LEU 156 -281 HIS 154 HIS 157 -282 HIS 154 SER 158 -283 LEU 155 HIS 157 -284 LEU 155 SER 158 -285 LEU 155 THR 159 -286 LEU 156 SER 158 -287 LEU 156 THR 159 -288 HIS 157 THR 159 -289 HIS 157 ARG 160 -290 SER 158 ARG 160 -291 SER 158 LYS 161 -292 SER 158 GLN 162 -293 THR 159 LYS 161 -294 THR 159 GLN 162 -295 ARG 160 GLN 162 -296 ARG 160 VAL 163 -297 LYS 161 VAL 163 -298 LYS 161 GLU 164 -299 GLN 162 GLU 164 -300 GLN 162 GLU 165 -301 VAL 163 GLU 165 -302 VAL 163 ALA 166 -303 GLU 164 ALA 166 -304 GLU 164 GLY 167 -305 GLU 165 GLY 167 -306 ALA 166 ASP 168 -307 ALA 166 LYS 169 -308 GLY 167 LYS 169 -309 ASP 168 LEU 170 -310 LEU 170 ALA 172 -311 LEU 170 ASP 173 -312 LEU 170 ASP 174 -313 PRO 171 ASP 173 -314 PRO 171 ASP 174 -315 PRO 171 LYS 175 -316 ALA 172 ASP 174 -317 ALA 172 LYS 175 -318 ASP 173 LYS 175 -319 ASP 173 THR 176 -320 ASP 174 THR 176 -321 ASP 174 ALA 177 -322 LYS 175 ALA 177 -323 LYS 175 ILE 178 -324 LYS 175 GLU 179 -325 THR 176 ILE 178 -326 THR 176 GLU 179 -327 THR 176 SER 180 -328 ALA 177 GLU 179 -329 ALA 177 SER 180 -330 ALA 177 ALA 181 -331 ILE 178 SER 180 -332 ILE 178 ALA 181 -333 ILE 178 LEU 182 -334 GLU 179 ALA 181 -335 GLU 179 LEU 182 -336 SER 180 LEU 182 -337 SER 180 THR 183 -338 ALA 181 THR 183 -339 ALA 181 ALA 184 -340 ALA 181 LEU 185 -341 LEU 182 ALA 184 -342 LEU 182 LEU 185 -343 THR 183 LEU 185 -344 THR 183 GLU 186 -345 ALA 184 GLU 186 -346 ALA 184 THR 187 -347 LEU 185 THR 187 -348 LEU 185 ALA 188 -349 GLU 186 ALA 188 -350 GLU 186 LEU 189 -351 THR 187 LEU 189 -352 THR 187 LYS 190 -353 ALA 188 LYS 190 -354 LEU 189 GLY 191 -355 GLY 191 ASP 193 -356 GLU 192 LYS 194 -357 ASP 193 ALA 195 -358 ASP 193 ALA 196 -359 LYS 194 ALA 196 -360 LYS 194 ILE 197 -361 LYS 194 GLU 198 -362 ALA 195 ILE 197 -363 ALA 195 GLU 198 -364 ALA 196 GLU 198 -365 ALA 196 ALA 199 -366 ILE 197 ALA 199 -367 ILE 197 LYS 200 -368 GLU 198 LYS 200 -369 GLU 198 MET 201 -370 ALA 199 MET 201 -371 ALA 199 GLN 202 -372 ALA 199 GLU 203 -373 LYS 200 GLN 202 -374 LYS 200 GLU 203 -375 LYS 200 LEU 204 -376 MET 201 GLU 203 -377 MET 201 LEU 204 -378 GLN 202 LEU 204 -379 GLN 202 ALA 205 -380 GLN 202 GLN 206 -381 GLU 203 ALA 205 -382 GLU 203 GLN 206 -383 LEU 204 GLN 206 -384 LEU 204 VAL 207 -385 ALA 205 VAL 207 -386 ALA 205 SER 208 -387 GLN 206 SER 208 -388 VAL 207 GLN 209 -389 SER 208 LYS 210 -390 SER 208 LEU 211 -391 GLN 209 LEU 211 -392 GLN 209 MET 212 -393 LYS 210 MET 212 -394 LYS 210 GLU 213 -395 LYS 210 ILE 214 -396 LEU 211 GLU 213 -397 LEU 211 ILE 214 -398 LEU 211 ALA 215 -399 MET 212 ILE 214 -400 MET 212 ALA 215 -401 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -PHE 89 ASP 90 ILE 91 ASP 92 -LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -229.997956034898 - VDW energy between peptide-group centers: -175.717244820411 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.65598 - 2 VAL 7 ASN 28 -0.59033 - 3 VAL 7 THR 29 -0.66931 - 4 THR 8 LYS 27 -0.31876 - 5 PRO 9 LYS 27 -0.38793 - 6 LEU 10 ALA 26 -0.50057 - 7 LEU 10 GLN 55 -0.70070 - 8 LEU 10 GLY 56 -0.50569 - 9 SER 11 ILE 25 -0.66405 - 10 SER 11 GLN 55 -1.69876 - 11 LEU 12 THR 23 -0.45865 - 12 LEU 12 LEU 24 -0.39066 - 13 LEU 12 LEU 54 -0.48125 - 14 GLY 13 THR 22 -0.34872 - 15 GLY 13 VAL 53 -0.50084 - 16 GLU 15 GLY 19 -0.48719 - 17 GLU 15 VAL 20 -0.97691 - 18 THR 16 GLY 18 -2.40982 - 19 GLY 19 ARG 60 -0.55243 - 20 VAL 20 LYS 59 -0.50271 - 21 VAL 20 ARG 60 -0.67981 - 22 ALA 26 ASN 28 -0.58265 - 23 PRO 32 ILE 91 -0.43861 - 24 THR 33 ASP 90 -0.53650 - 25 LYS 34 THR 88 -0.36936 - 26 LYS 34 PHE 89 -0.36513 - 27 HIS 35 THR 88 -0.46769 - 28 SER 36 VAL 87 -0.77652 - 29 PHE 39 ARG 219 -0.83366 - 30 THR 41 ARG 80 -0.31415 - 31 ALA 42 ARG 80 -0.48147 - 32 GLU 43 PRO 79 -1.53046 - 33 ASP 44 ALA 78 -0.31802 - 34 SER 47 ASP 73 -0.33611 - 35 SER 47 GLY 74 -0.49055 - 36 ALA 48 ASN 71 -0.30092 - 37 ALA 48 LEU 72 -0.91849 - 38 VAL 49 ASN 71 -0.49611 - 39 VAL 49 THR 223 -0.71522 - 40 SER 50 PHE 70 -0.52291 - 41 ILE 51 GLN 69 -0.60087 - 42 HIS 52 GLY 68 -0.82324 - 43 VAL 53 SER 66 -1.23956 - 44 LEU 54 ASN 64 -0.41047 - 45 LEU 54 LYS 65 -0.64237 - 46 ARG 60 ALA 62 -1.12157 - 47 ALA 61 ASP 63 -0.95448 - 48 PRO 79 GLY 81 -0.58751 - 49 ILE 85 ALA 101 -0.77419 - 50 ILE 85 LYS 102 -0.35505 - 51 GLU 86 ALA 101 -0.43366 - 52 PHE 89 HIS 98 -0.52799 - 53 ASP 90 LEU 97 -0.66953 - 54 ILE 91 GLY 95 -0.44004 - 55 ILE 91 ILE 96 -0.44036 - 56 ASP 92 ASP 94 -1.17201 - 57 ILE 96 ILE 114 -0.31961 - 58 LEU 97 THR 113 -0.52141 - 59 HIS 98 ILE 112 -0.53462 - 60 VAL 99 LYS 111 -0.60367 - 61 SER 100 GLU 109 -0.46948 - 62 SER 100 GLN 110 -0.59595 - 63 ALA 101 GLU 109 -0.40550 - 64 LYS 102 GLY 107 -1.06417 - 65 LYS 102 LYS 108 -0.35586 - 66 ASP 103 ASN 105 -0.60612 - 67 LYS 115 SER 117 -1.02359 - 68 LEU 120 GLU 124 -0.50701 - 69 ASN 121 ASP 123 -1.53076 - 70 ASN 121 GLU 124 -1.26781 - 71 GLU 122 GLU 124 -3.28523 - 72 GLU 122 ILE 125 -0.39651 - 73 GLU 124 GLN 126 -0.74705 - 74 GLU 124 LYS 127 -0.46503 - 75 ILE 125 LYS 127 -2.08381 - 76 ILE 125 MET 128 -0.48358 - 77 GLN 126 MET 128 -2.33214 - 78 GLN 126 VAL 129 -1.36499 - 79 LYS 127 VAL 129 -1.46521 - 80 LYS 127 ARG 130 -0.65361 - 81 MET 128 ARG 130 -0.91869 - 82 MET 128 ASP 131 -0.49391 - 83 VAL 129 ASP 131 -1.05270 - 84 ASP 131 GLU 133 -0.98151 - 85 ASP 131 ALA 134 -0.40230 - 86 ALA 132 ALA 134 -0.99262 - 87 ALA 132 ASN 135 -0.96275 - 88 GLU 133 ASN 135 -3.69142 - 89 ASN 135 GLU 137 -0.84046 - 90 ASN 135 ALA 138 -0.37145 - 91 ALA 136 ALA 138 -1.21200 - 92 ALA 136 ASP 139 -0.74010 - 93 GLU 137 ASP 139 -4.25873 - 94 GLU 137 ARG 140 -1.24449 - 95 ALA 138 ARG 140 -1.39366 - 96 ALA 138 LYS 141 -0.73436 - 97 ASP 139 LYS 141 -1.27670 - 98 LYS 141 GLU 143 -1.04967 - 99 LYS 141 GLU 144 -0.40451 -100 PHE 142 GLU 144 -0.95774 -101 PHE 142 LEU 145 -0.49377 -102 GLU 143 LEU 145 -2.96401 -103 GLU 143 VAL 146 -0.68697 -104 GLU 144 VAL 146 -0.68066 -105 GLU 144 GLN 147 -0.40665 -106 LEU 145 GLN 147 -1.33796 -107 GLN 147 ARG 149 -0.87604 -108 GLN 147 ASN 150 -0.46836 -109 THR 148 ASN 150 -1.22568 -110 THR 148 GLN 151 -0.44634 -111 ARG 149 GLN 151 -4.46112 -112 ARG 149 GLY 152 -0.97613 -113 ASN 150 GLY 152 -0.97400 -114 ASN 150 ASP 153 -0.30458 -115 GLN 151 ASP 153 -0.98126 -116 GLN 151 HIS 154 -0.45363 -117 GLY 152 HIS 154 -2.26961 -118 GLY 152 LEU 155 -0.72514 -119 ASP 153 LEU 155 -1.25584 -120 ASP 153 LEU 156 -0.49326 -121 HIS 154 LEU 156 -0.86642 -122 HIS 154 HIS 157 -0.43388 -123 LEU 155 HIS 157 -0.92083 -124 LEU 155 SER 158 -0.54619 -125 LEU 156 SER 158 -1.18405 -126 LEU 156 THR 159 -0.63141 -127 HIS 157 THR 159 -0.96803 -128 SER 158 LYS 161 -0.30621 -129 THR 159 LYS 161 -0.95808 -130 THR 159 GLN 162 -0.30734 -131 ARG 160 GLN 162 -0.51268 -132 LYS 161 VAL 163 -0.94239 -133 VAL 163 GLU 165 -0.70401 -134 VAL 163 ALA 166 -0.50197 -135 GLU 164 ALA 166 -3.80738 -136 ALA 166 ASP 168 -1.03949 -137 ALA 166 LYS 169 -0.49287 -138 GLY 167 LYS 169 -0.84204 -139 PRO 171 ASP 173 -1.29568 -140 PRO 171 ASP 174 -0.61081 -141 ALA 172 ASP 174 -1.26894 -142 ALA 172 LYS 175 -0.39271 -143 ASP 173 LYS 175 -0.80206 -144 ASP 174 THR 176 -0.91154 -145 LYS 175 ALA 177 -0.66140 -146 LYS 175 ILE 178 -0.34412 -147 THR 176 ILE 178 -0.96436 -148 THR 176 GLU 179 -0.47132 -149 ALA 177 GLU 179 -1.23672 -150 ALA 177 SER 180 -0.64296 -151 ILE 178 SER 180 -1.51813 -152 ILE 178 ALA 181 -0.64209 -153 GLU 179 ALA 181 -0.94461 -154 GLU 179 LEU 182 -0.38288 -155 SER 180 LEU 182 -1.06979 -156 SER 180 THR 183 -0.38877 -157 ALA 181 THR 183 -1.20292 -158 ALA 181 ALA 184 -0.50590 -159 LEU 182 ALA 184 -1.13909 -160 LEU 182 LEU 185 -0.49483 -161 THR 183 LEU 185 -1.19169 -162 THR 183 GLU 186 -0.43078 -163 ALA 184 GLU 186 -1.18282 -164 ALA 184 THR 187 -0.49057 -165 LEU 185 THR 187 -1.16059 -166 LEU 185 ALA 188 -0.42065 -167 GLU 186 ALA 188 -0.88245 -168 GLU 186 LEU 189 -0.34245 -169 THR 187 LEU 189 -1.27582 -170 ALA 188 LYS 190 -0.95814 -171 ASP 193 ALA 195 -1.06153 -172 ASP 193 ALA 196 -0.35221 -173 LYS 194 ALA 196 -0.86062 -174 LYS 194 ILE 197 -0.53109 -175 ALA 195 ILE 197 -1.55862 -176 ALA 195 GLU 198 -0.84674 -177 ALA 196 GLU 198 -1.47259 -178 ILE 197 ALA 199 -0.57100 -179 GLU 198 LYS 200 -0.77539 -180 GLU 198 MET 201 -0.40166 -181 ALA 199 MET 201 -1.57394 -182 ALA 199 GLN 202 -0.72253 -183 LYS 200 GLN 202 -2.77972 -184 LYS 200 GLU 203 -0.69712 -185 MET 201 GLU 203 -0.98643 -186 MET 201 LEU 204 -0.37051 -187 GLN 202 LEU 204 -1.05578 -188 GLN 202 ALA 205 -0.52294 -189 GLU 203 ALA 205 -1.20107 -190 GLU 203 GLN 206 -0.43479 -191 LEU 204 GLN 206 -1.22900 -192 LEU 204 VAL 207 -0.47314 -193 ALA 205 VAL 207 -0.74546 -194 SER 208 LYS 210 -0.83171 -195 SER 208 LEU 211 -0.30117 -196 GLN 209 LEU 211 -0.70558 -197 GLN 209 MET 212 -0.35435 -198 LYS 210 MET 212 -1.45065 -199 LYS 210 GLU 213 -0.55548 -200 LEU 211 GLU 213 -1.34962 -201 LEU 211 ILE 214 -0.67727 -202 MET 212 ILE 214 -1.19634 -203 MET 212 ALA 215 -0.46921 -204 GLU 213 ALA 215 -0.77106 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.65598 - 2 VAL 7 THR 29 -0.66931 - 3 PRO 9 LYS 27 -0.38793 - 4 LEU 10 ALA 26 -0.50057 - 5 LEU 10 GLY 56 -0.50569 - 6 SER 11 ILE 25 -0.66405 - 7 SER 11 GLN 55 -1.69876 - 8 LEU 12 THR 23 -0.45865 - 9 LEU 12 LEU 54 -0.48125 - 10 GLY 13 THR 22 -0.34872 - 11 GLY 13 VAL 53 -0.50084 - 12 GLU 15 VAL 20 -0.97691 - 13 THR 16 GLY 18 -2.40982 - 14 VAL 20 ARG 60 -0.67981 - 15 ALA 26 ASN 28 -0.58265 - 16 PRO 32 ILE 91 -0.43861 - 17 THR 33 ASP 90 -0.53650 - 18 LYS 34 PHE 89 -0.36513 - 19 HIS 35 THR 88 -0.46769 - 20 SER 36 VAL 87 -0.77652 - 21 PHE 39 ARG 219 -0.83366 - 22 ALA 42 ARG 80 -0.48147 - 23 GLU 43 PRO 79 -1.53046 - 24 ASP 44 ALA 78 -0.31802 - 25 SER 47 GLY 74 -0.49055 - 26 ALA 48 LEU 72 -0.91849 - 27 VAL 49 ASN 71 -0.49611 - 28 VAL 49 THR 223 -0.71522 - 29 SER 50 PHE 70 -0.52291 - 30 ILE 51 GLN 69 -0.60087 - 31 HIS 52 GLY 68 -0.82324 - 32 VAL 53 SER 66 -1.23956 - 33 LEU 54 LYS 65 -0.64237 - 34 ARG 60 ALA 62 -1.12157 - 35 ALA 61 ASP 63 -0.95448 - 36 PRO 79 GLY 81 -0.58751 - 37 ILE 85 ALA 101 -0.77419 - 38 PHE 89 HIS 98 -0.52799 - 39 ASP 90 LEU 97 -0.66953 - 40 ILE 91 ILE 96 -0.44036 - 41 ASP 92 ASP 94 -1.17201 - 42 ILE 96 ILE 114 -0.31961 - 43 LEU 97 THR 113 -0.52141 - 44 HIS 98 ILE 112 -0.53462 - 45 VAL 99 LYS 111 -0.60367 - 46 SER 100 GLN 110 -0.59595 - 47 ALA 101 GLU 109 -0.40550 - 48 LYS 102 GLY 107 -1.06417 - 49 ASP 103 ASN 105 -0.60612 - 50 LYS 115 SER 117 -1.02359 - 51 LEU 120 GLU 124 -0.50701 - 52 ASN 121 ASP 123 -1.53076 - 53 ASN 121 GLU 124 -1.26781 - 54 GLU 122 GLU 124 -3.28523 - 55 GLU 122 ILE 125 -0.39651 - 56 GLU 124 GLN 126 -0.74705 - 57 GLU 124 LYS 127 -0.46503 - 58 ILE 125 LYS 127 -2.08381 - 59 ILE 125 MET 128 -0.48358 - 60 GLN 126 MET 128 -2.33214 - 61 GLN 126 VAL 129 -1.36499 - 62 LYS 127 VAL 129 -1.46521 - 63 LYS 127 ARG 130 -0.65361 - 64 MET 128 ARG 130 -0.91869 - 65 MET 128 ASP 131 -0.49391 - 66 VAL 129 ASP 131 -1.05270 - 67 ASP 131 GLU 133 -0.98151 - 68 ASP 131 ALA 134 -0.40230 - 69 ALA 132 ALA 134 -0.99262 - 70 ALA 132 ASN 135 -0.96275 - 71 GLU 133 ASN 135 -3.69142 - 72 ASN 135 GLU 137 -0.84046 - 73 ASN 135 ALA 138 -0.37145 - 74 ALA 136 ALA 138 -1.21200 - 75 ALA 136 ASP 139 -0.74010 - 76 GLU 137 ASP 139 -4.25873 - 77 GLU 137 ARG 140 -1.24449 - 78 ALA 138 ARG 140 -1.39366 - 79 ALA 138 LYS 141 -0.73436 - 80 ASP 139 LYS 141 -1.27670 - 81 LYS 141 GLU 143 -1.04967 - 82 LYS 141 GLU 144 -0.40451 - 83 PHE 142 GLU 144 -0.95774 - 84 PHE 142 LEU 145 -0.49377 - 85 GLU 143 LEU 145 -2.96401 - 86 GLU 143 VAL 146 -0.68697 - 87 GLU 144 VAL 146 -0.68066 - 88 GLU 144 GLN 147 -0.40665 - 89 LEU 145 GLN 147 -1.33796 - 90 GLN 147 ARG 149 -0.87604 - 91 GLN 147 ASN 150 -0.46836 - 92 THR 148 ASN 150 -1.22568 - 93 THR 148 GLN 151 -0.44634 - 94 ARG 149 GLN 151 -4.46112 - 95 ARG 149 GLY 152 -0.97613 - 96 ASN 150 GLY 152 -0.97400 - 97 ASN 150 ASP 153 -0.30458 - 98 GLN 151 ASP 153 -0.98126 - 99 GLN 151 HIS 154 -0.45363 -100 GLY 152 HIS 154 -2.26961 -101 GLY 152 LEU 155 -0.72514 -102 ASP 153 LEU 155 -1.25584 -103 ASP 153 LEU 156 -0.49326 -104 HIS 154 LEU 156 -0.86642 -105 HIS 154 HIS 157 -0.43388 -106 LEU 155 HIS 157 -0.92083 -107 LEU 155 SER 158 -0.54619 -108 LEU 156 SER 158 -1.18405 -109 LEU 156 THR 159 -0.63141 -110 HIS 157 THR 159 -0.96803 -111 SER 158 LYS 161 -0.30621 -112 THR 159 LYS 161 -0.95808 -113 THR 159 GLN 162 -0.30734 -114 ARG 160 GLN 162 -0.51268 -115 LYS 161 VAL 163 -0.94239 -116 VAL 163 GLU 165 -0.70401 -117 VAL 163 ALA 166 -0.50197 -118 GLU 164 ALA 166 -3.80738 -119 ALA 166 ASP 168 -1.03949 -120 ALA 166 LYS 169 -0.49287 -121 GLY 167 LYS 169 -0.84204 -122 PRO 171 ASP 173 -1.29568 -123 PRO 171 ASP 174 -0.61081 -124 ALA 172 ASP 174 -1.26894 -125 ALA 172 LYS 175 -0.39271 -126 ASP 173 LYS 175 -0.80206 -127 ASP 174 THR 176 -0.91154 -128 LYS 175 ALA 177 -0.66140 -129 LYS 175 ILE 178 -0.34412 -130 THR 176 ILE 178 -0.96436 -131 THR 176 GLU 179 -0.47132 -132 ALA 177 GLU 179 -1.23672 -133 ALA 177 SER 180 -0.64296 -134 ILE 178 SER 180 -1.51813 -135 ILE 178 ALA 181 -0.64209 -136 GLU 179 ALA 181 -0.94461 -137 GLU 179 LEU 182 -0.38288 -138 SER 180 LEU 182 -1.06979 -139 SER 180 THR 183 -0.38877 -140 ALA 181 THR 183 -1.20292 -141 ALA 181 ALA 184 -0.50590 -142 LEU 182 ALA 184 -1.13909 -143 LEU 182 LEU 185 -0.49483 -144 THR 183 LEU 185 -1.19169 -145 THR 183 GLU 186 -0.43078 -146 ALA 184 GLU 186 -1.18282 -147 ALA 184 THR 187 -0.49057 -148 LEU 185 THR 187 -1.16059 -149 LEU 185 ALA 188 -0.42065 -150 GLU 186 ALA 188 -0.88245 -151 GLU 186 LEU 189 -0.34245 -152 THR 187 LEU 189 -1.27582 -153 ALA 188 LYS 190 -0.95814 -154 ASP 193 ALA 195 -1.06153 -155 ASP 193 ALA 196 -0.35221 -156 LYS 194 ALA 196 -0.86062 -157 LYS 194 ILE 197 -0.53109 -158 ALA 195 ILE 197 -1.55862 -159 ALA 195 GLU 198 -0.84674 -160 ALA 196 GLU 198 -1.47259 -161 ILE 197 ALA 199 -0.57100 -162 GLU 198 LYS 200 -0.77539 -163 GLU 198 MET 201 -0.40166 -164 ALA 199 MET 201 -1.57394 -165 ALA 199 GLN 202 -0.72253 -166 LYS 200 GLN 202 -2.77972 -167 LYS 200 GLU 203 -0.69712 -168 MET 201 GLU 203 -0.98643 -169 MET 201 LEU 204 -0.37051 -170 GLN 202 LEU 204 -1.05578 -171 GLN 202 ALA 205 -0.52294 -172 GLU 203 ALA 205 -1.20107 -173 GLU 203 GLN 206 -0.43479 -174 LEU 204 GLN 206 -1.22900 -175 LEU 204 VAL 207 -0.47314 -176 ALA 205 VAL 207 -0.74546 -177 SER 208 LYS 210 -0.83171 -178 SER 208 LEU 211 -0.30117 -179 GLN 209 LEU 211 -0.70558 -180 GLN 209 MET 212 -0.35435 -181 LYS 210 MET 212 -1.45065 -182 LYS 210 GLU 213 -0.55548 -183 LEU 211 GLU 213 -1.34962 -184 LEU 211 ILE 214 -0.67727 -185 MET 212 ILE 214 -1.19634 -186 MET 212 ALA 215 -0.46921 -187 GLU 213 ALA 215 -0.77106 -Helix 1 123 131 -Helix 2 135 142 -Helix 3 149 159 -Helix 4 174 190 -Helix 5 193 199 -Helix 6 200 208 -Helix 7 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 41 44 80 77 -antiparallel beta 5 47 52 72 67 -antiparallel beta 6 88 91 98 95 -antiparallel beta 7 95 101 114 108 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 32 37 92 87 - beta 42 45 81 78 - beta 48 53 73 68 - beta 89 92 99 96 - beta 96 102 115 109 - helix 124 132 - helix 136 143 - helix 150 160 - helix 175 191 - helix 194 200 - helix 201 209 - helix 210 216 - roznica 0.542043730271528 1 - roznica 0.537582385873044 1 - roznica 0.533100703821450 1 - roznica 0.528612650709907 1 - roznica 0.524130896022629 1 - roznica 0.519666800729426 1 - roznica 0.515230429501403 1 - roznica 0.510830582174748 1 - roznica 0.506474842346647 1 - roznica 0.502169640081060 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 LEU 5 THR 30 - 3 ASP 6 THR 29 - 4 ASP 6 THR 30 - 5 VAL 7 PRO 9 - 6 VAL 7 LYS 27 - 7 VAL 7 ASN 28 - 8 VAL 7 THR 29 - 9 VAL 7 THR 30 - 10 THR 8 LEU 10 - 11 THR 8 LYS 27 - 12 THR 8 ASN 28 - 13 PRO 9 LYS 27 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 ILE 14 VAL 53 - 42 GLU 15 MET 17 - 43 GLU 15 GLY 18 - 44 GLU 15 GLY 19 - 45 GLU 15 VAL 20 - 46 GLU 15 MET 21 - 47 GLU 15 LEU 221 - 48 THR 16 GLY 18 - 49 THR 16 GLY 19 - 50 THR 16 LEU 220 - 51 THR 16 LEU 221 - 52 MET 17 GLY 19 - 53 MET 17 LEU 221 - 54 GLY 19 LYS 59 - 55 GLY 19 ARG 60 - 56 GLY 19 ALA 61 - 57 VAL 20 LYS 59 - 58 VAL 20 ARG 60 - 59 VAL 20 ALA 61 - 60 THR 23 ILE 25 - 61 ALA 26 ASN 28 - 62 LYS 27 THR 29 - 63 THR 30 PRO 32 - 64 ILE 31 ILE 91 - 65 ILE 31 ASP 92 - 66 PRO 32 ASP 90 - 67 PRO 32 ILE 91 - 68 PRO 32 ASP 92 - 69 THR 33 PHE 89 - 70 THR 33 ASP 90 - 71 LYS 34 THR 88 - 72 LYS 34 PHE 89 - 73 HIS 35 VAL 87 - 74 HIS 35 THR 88 - 75 SER 36 GLU 86 - 76 SER 36 VAL 87 - 77 GLN 37 GLU 86 - 78 VAL 38 ASN 218 - 79 VAL 38 ARG 219 - 80 PHE 39 PRO 83 - 81 PHE 39 GLN 84 - 82 PHE 39 ASN 218 - 83 PHE 39 ARG 219 - 84 PHE 39 LEU 220 - 85 SER 40 ALA 42 - 86 SER 40 ARG 80 - 87 SER 40 GLY 81 - 88 SER 40 MET 82 - 89 SER 40 PRO 83 - 90 SER 40 ARG 219 - 91 SER 40 LEU 220 - 92 THR 41 GLU 43 - 93 THR 41 ARG 80 - 94 THR 41 LEU 220 - 95 THR 41 LEU 221 - 96 ALA 42 PRO 79 - 97 ALA 42 ARG 80 - 98 GLU 43 ASN 45 - 99 GLU 43 ALA 78 -100 GLU 43 PRO 79 -101 GLU 43 ARG 80 -102 ASP 44 GLN 46 -103 ASP 44 PRO 77 -104 ASP 44 ALA 78 -105 ASP 44 PRO 79 -106 ASN 45 SER 47 -107 SER 47 ASP 73 -108 SER 47 GLY 74 -109 SER 47 ILE 75 -110 ALA 48 ASN 71 -111 ALA 48 LEU 72 -112 ALA 48 ASP 73 -113 VAL 49 PHE 70 -114 VAL 49 ASN 71 -115 VAL 49 LEU 72 -116 VAL 49 LEU 222 -117 VAL 49 THR 223 -118 SER 50 GLN 69 -119 SER 50 PHE 70 -120 ILE 51 GLY 68 -121 ILE 51 GLN 69 -122 HIS 52 SER 66 -123 HIS 52 LEU 67 -124 HIS 52 GLY 68 -125 HIS 52 GLN 69 -126 VAL 53 LYS 65 -127 VAL 53 SER 66 -128 VAL 53 LEU 67 -129 LEU 54 ASN 64 -130 LEU 54 LYS 65 -131 LEU 54 SER 66 -132 GLN 55 ASN 64 -133 ARG 58 ARG 60 -134 LYS 59 ALA 61 -135 ARG 60 ALA 62 -136 ARG 60 ASP 63 -137 ALA 61 ASP 63 -138 ALA 62 ASN 64 -139 LYS 65 LEU 67 -140 SER 66 GLY 68 -141 LEU 72 GLY 74 -142 ILE 75 PRO 77 -143 ALA 78 ARG 80 -144 PRO 79 GLY 81 -145 ARG 80 MET 82 -146 GLY 81 PRO 83 -147 PRO 83 ILE 85 -148 GLN 84 LYS 102 -149 ILE 85 ALA 101 -150 ILE 85 LYS 102 -151 GLU 86 SER 100 -152 GLU 86 ALA 101 -153 THR 88 ASP 90 -154 THR 88 HIS 98 -155 THR 88 VAL 99 -156 PHE 89 LEU 97 -157 PHE 89 HIS 98 -158 ASP 90 ILE 96 -159 ASP 90 LEU 97 -160 ASP 90 HIS 98 -161 ILE 91 ALA 93 -162 ILE 91 ASP 94 -163 ILE 91 GLY 95 -164 ILE 91 ILE 96 -165 ILE 91 LEU 97 -166 ASP 92 ASP 94 -167 ASP 92 GLY 95 -168 ALA 93 GLY 95 -169 GLY 95 LYS 115 -170 ILE 96 THR 113 -171 ILE 96 ILE 114 -172 ILE 96 LYS 115 -173 LEU 97 ILE 112 -174 LEU 97 THR 113 -175 HIS 98 LYS 111 -176 HIS 98 ILE 112 -177 HIS 98 THR 113 -178 VAL 99 GLN 110 -179 VAL 99 LYS 111 -180 SER 100 GLU 109 -181 SER 100 GLN 110 -182 ALA 101 LYS 108 -183 ALA 101 GLU 109 -184 LYS 102 LYS 104 -185 LYS 102 ASN 105 -186 LYS 102 SER 106 -187 LYS 102 GLY 107 -188 LYS 102 LYS 108 -189 ASP 103 ASN 105 -190 ASP 103 SER 106 -191 LYS 104 SER 106 -192 ASN 105 GLY 107 -193 SER 106 LYS 108 -194 ILE 114 ALA 116 -195 ILE 114 SER 117 -196 LYS 115 SER 117 -197 ALA 116 SER 118 -198 GLY 119 ASN 121 -199 LEU 120 GLU 122 -200 LEU 120 ASP 123 -201 LEU 120 GLU 124 -202 ASN 121 ASP 123 -203 ASN 121 GLU 124 -204 GLU 122 GLU 124 -205 GLU 122 ILE 125 -206 ASP 123 ILE 125 -207 ASP 123 GLN 126 -208 GLU 124 GLN 126 -209 GLU 124 LYS 127 -210 ILE 125 LYS 127 -211 ILE 125 MET 128 -212 ILE 125 VAL 129 -213 GLN 126 MET 128 -214 GLN 126 VAL 129 -215 GLN 126 ARG 130 -216 LYS 127 VAL 129 -217 LYS 127 ARG 130 -218 LYS 127 ASP 131 -219 MET 128 ARG 130 -220 MET 128 ASP 131 -221 VAL 129 ASP 131 -222 VAL 129 ALA 132 -223 ARG 130 ALA 132 -224 ARG 130 GLU 133 -225 ASP 131 GLU 133 -226 ASP 131 ALA 134 -227 ASP 131 ASN 135 -228 ALA 132 ALA 134 -229 ALA 132 ASN 135 -230 GLU 133 ASN 135 -231 GLU 133 ALA 136 -232 ALA 134 ALA 136 -233 ASN 135 GLU 137 -234 ASN 135 ALA 138 -235 ALA 136 ALA 138 -236 ALA 136 ASP 139 -237 ALA 136 ARG 140 -238 GLU 137 ASP 139 -239 GLU 137 ARG 140 -240 GLU 137 LYS 141 -241 ALA 138 ARG 140 -242 ALA 138 LYS 141 -243 ASP 139 LYS 141 -244 ASP 139 PHE 142 -245 ARG 140 PHE 142 -246 ARG 140 GLU 143 -247 LYS 141 GLU 143 -248 LYS 141 GLU 144 -249 PHE 142 GLU 144 -250 PHE 142 LEU 145 -251 GLU 143 LEU 145 -252 GLU 143 VAL 146 -253 GLU 143 GLN 147 -254 GLU 144 VAL 146 -255 GLU 144 GLN 147 -256 LEU 145 GLN 147 -257 LEU 145 THR 148 -258 VAL 146 THR 148 -259 VAL 146 ARG 149 -260 VAL 146 ASN 150 -261 GLN 147 ARG 149 -262 GLN 147 ASN 150 -263 THR 148 ASN 150 -264 THR 148 GLN 151 -265 ARG 149 GLN 151 -266 ARG 149 GLY 152 -267 ARG 149 ASP 153 -268 ASN 150 GLY 152 -269 ASN 150 ASP 153 -270 GLN 151 ASP 153 -271 GLN 151 HIS 154 -272 GLY 152 HIS 154 -273 GLY 152 LEU 155 -274 GLY 152 LEU 156 -275 ASP 153 LEU 155 -276 ASP 153 LEU 156 -277 ASP 153 HIS 157 -278 HIS 154 LEU 156 -279 HIS 154 HIS 157 -280 HIS 154 SER 158 -281 LEU 155 HIS 157 -282 LEU 155 SER 158 -283 LEU 155 THR 159 -284 LEU 156 SER 158 -285 LEU 156 THR 159 -286 HIS 157 THR 159 -287 HIS 157 ARG 160 -288 SER 158 ARG 160 -289 SER 158 LYS 161 -290 SER 158 GLN 162 -291 THR 159 LYS 161 -292 THR 159 GLN 162 -293 ARG 160 GLN 162 -294 ARG 160 VAL 163 -295 LYS 161 VAL 163 -296 LYS 161 GLU 164 -297 GLN 162 GLU 164 -298 GLN 162 GLU 165 -299 VAL 163 GLU 165 -300 VAL 163 ALA 166 -301 GLU 164 ALA 166 -302 GLU 164 GLY 167 -303 GLU 165 GLY 167 -304 ALA 166 ASP 168 -305 ALA 166 LYS 169 -306 GLY 167 LYS 169 -307 ASP 168 LEU 170 -308 LEU 170 ALA 172 -309 LEU 170 ASP 173 -310 LEU 170 ASP 174 -311 PRO 171 ASP 173 -312 PRO 171 ASP 174 -313 PRO 171 LYS 175 -314 ALA 172 ASP 174 -315 ALA 172 LYS 175 -316 ASP 173 LYS 175 -317 ASP 173 THR 176 -318 ASP 174 THR 176 -319 ASP 174 ALA 177 -320 LYS 175 ALA 177 -321 LYS 175 ILE 178 -322 LYS 175 GLU 179 -323 THR 176 ILE 178 -324 THR 176 GLU 179 -325 THR 176 SER 180 -326 ALA 177 GLU 179 -327 ALA 177 SER 180 -328 ALA 177 ALA 181 -329 ILE 178 SER 180 -330 ILE 178 ALA 181 -331 ILE 178 LEU 182 -332 GLU 179 ALA 181 -333 GLU 179 LEU 182 -334 SER 180 LEU 182 -335 SER 180 THR 183 -336 ALA 181 THR 183 -337 ALA 181 ALA 184 -338 ALA 181 LEU 185 -339 LEU 182 ALA 184 -340 LEU 182 LEU 185 -341 THR 183 LEU 185 -342 THR 183 GLU 186 -343 ALA 184 GLU 186 -344 ALA 184 THR 187 -345 LEU 185 THR 187 -346 LEU 185 ALA 188 -347 GLU 186 ALA 188 -348 GLU 186 LEU 189 -349 THR 187 LEU 189 -350 THR 187 LYS 190 -351 ALA 188 LYS 190 -352 LEU 189 GLY 191 -353 GLY 191 ASP 193 -354 GLU 192 LYS 194 -355 ASP 193 ALA 195 -356 ASP 193 ALA 196 -357 LYS 194 ALA 196 -358 LYS 194 ILE 197 -359 LYS 194 GLU 198 -360 ALA 195 ILE 197 -361 ALA 195 GLU 198 -362 ALA 196 GLU 198 -363 ALA 196 ALA 199 -364 ILE 197 ALA 199 -365 ILE 197 LYS 200 -366 GLU 198 LYS 200 -367 GLU 198 MET 201 -368 ALA 199 MET 201 -369 ALA 199 GLN 202 -370 ALA 199 GLU 203 -371 LYS 200 GLN 202 -372 LYS 200 GLU 203 -373 LYS 200 LEU 204 -374 MET 201 GLU 203 -375 MET 201 LEU 204 -376 MET 201 ALA 205 -377 GLN 202 LEU 204 -378 GLN 202 ALA 205 -379 GLN 202 GLN 206 -380 GLU 203 ALA 205 -381 GLU 203 GLN 206 -382 LEU 204 GLN 206 -383 LEU 204 VAL 207 -384 ALA 205 VAL 207 -385 ALA 205 SER 208 -386 GLN 206 SER 208 -387 VAL 207 GLN 209 -388 SER 208 LYS 210 -389 SER 208 LEU 211 -390 GLN 209 LEU 211 -391 GLN 209 MET 212 -392 LYS 210 MET 212 -393 LYS 210 GLU 213 -394 LYS 210 ILE 214 -395 LEU 211 GLU 213 -396 LEU 211 ILE 214 -397 LEU 211 ALA 215 -398 MET 212 ILE 214 -399 MET 212 ALA 215 -400 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -224.234358000187 - VDW energy between peptide-group centers: -273.404969675282 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.65784 - 2 VAL 7 ASN 28 -0.59776 - 3 VAL 7 THR 29 -0.66948 - 4 THR 8 LYS 27 -0.32524 - 5 PRO 9 LYS 27 -0.39373 - 6 LEU 10 ALA 26 -0.49551 - 7 LEU 10 GLN 55 -0.68667 - 8 LEU 10 GLY 56 -0.47637 - 9 SER 11 ILE 25 -0.66487 - 10 SER 11 GLN 55 -1.61439 - 11 LEU 12 THR 23 -0.46309 - 12 LEU 12 LEU 24 -0.40527 - 13 LEU 12 LEU 54 -0.46856 - 14 GLY 13 THR 22 -0.32828 - 15 GLY 13 VAL 53 -0.52138 - 16 GLU 15 GLY 19 -0.56861 - 17 GLU 15 VAL 20 -0.92614 - 18 THR 16 GLY 18 -2.10027 - 19 GLY 19 ARG 60 -0.57111 - 20 VAL 20 LYS 59 -0.49842 - 21 VAL 20 ARG 60 -0.69024 - 22 ALA 26 ASN 28 -0.58378 - 23 PRO 32 ILE 91 -0.45171 - 24 THR 33 ASP 90 -0.53333 - 25 LYS 34 THR 88 -0.36200 - 26 LYS 34 PHE 89 -0.37762 - 27 HIS 35 THR 88 -0.47756 - 28 SER 36 VAL 87 -0.74921 - 29 PHE 39 ARG 219 -0.85305 - 30 THR 41 ARG 80 -0.31964 - 31 ALA 42 ARG 80 -0.42528 - 32 GLU 43 ASN 45 -0.52634 - 33 GLU 43 PRO 79 -1.26949 - 34 ASP 44 ALA 78 -0.31945 - 35 SER 47 ASP 73 -0.33843 - 36 SER 47 GLY 74 -0.46763 - 37 ALA 48 ASN 71 -0.30979 - 38 ALA 48 LEU 72 -0.78942 - 39 VAL 49 ASN 71 -0.46824 - 40 VAL 49 THR 223 -0.70920 - 41 SER 50 PHE 70 -0.53326 - 42 ILE 51 GLN 69 -0.61165 - 43 HIS 52 GLY 68 -0.80805 - 44 VAL 53 SER 66 -1.23599 - 45 LEU 54 ASN 64 -0.41392 - 46 LEU 54 LYS 65 -0.63793 - 47 ARG 60 ALA 62 -1.10303 - 48 ALA 61 ASP 63 -0.94479 - 49 PRO 79 GLY 81 -0.58535 - 50 ILE 85 ALA 101 -0.67352 - 51 ILE 85 LYS 102 -0.33915 - 52 GLU 86 ALA 101 -0.43888 - 53 PHE 89 HIS 98 -0.52432 - 54 ASP 90 LEU 97 -0.67688 - 55 ILE 91 GLY 95 -0.43346 - 56 ILE 91 ILE 96 -0.44192 - 57 ASP 92 ASP 94 -1.13345 - 58 ILE 96 ILE 114 -0.32842 - 59 LEU 97 THR 113 -0.51599 - 60 HIS 98 ILE 112 -0.54021 - 61 VAL 99 LYS 111 -0.57207 - 62 SER 100 GLU 109 -0.45404 - 63 SER 100 GLN 110 -0.58980 - 64 ALA 101 GLU 109 -0.41176 - 65 LYS 102 GLY 107 -1.06773 - 66 LYS 102 LYS 108 -0.33336 - 67 ASP 103 ASN 105 -0.58264 - 68 LYS 115 SER 117 -0.99397 - 69 LEU 120 GLU 124 -0.48866 - 70 ASN 121 ASP 123 -1.47913 - 71 ASN 121 GLU 124 -1.09617 - 72 GLU 122 GLU 124 -2.63462 - 73 GLU 122 ILE 125 -0.39784 - 74 ASP 123 ILE 125 -0.51347 - 75 GLU 124 GLN 126 -0.84588 - 76 GLU 124 LYS 127 -0.46434 - 77 ILE 125 LYS 127 -1.88109 - 78 ILE 125 MET 128 -0.51765 - 79 GLN 126 MET 128 -2.16322 - 80 GLN 126 VAL 129 -1.28032 - 81 LYS 127 VAL 129 -1.60447 - 82 LYS 127 ARG 130 -0.68597 - 83 MET 128 ARG 130 -0.94408 - 84 MET 128 ASP 131 -0.49140 - 85 VAL 129 ASP 131 -1.01909 - 86 ASP 131 GLU 133 -1.07878 - 87 ASP 131 ALA 134 -0.41649 - 88 ALA 132 ALA 134 -1.01096 - 89 ALA 132 ASN 135 -0.88004 - 90 GLU 133 ASN 135 -2.83483 - 91 ASN 135 GLU 137 -0.93368 - 92 ASN 135 ALA 138 -0.39762 - 93 ALA 136 ALA 138 -1.21391 - 94 ALA 136 ASP 139 -0.74108 - 95 GLU 137 ASP 139 -3.54333 - 96 GLU 137 ARG 140 -1.10779 - 97 ALA 138 ARG 140 -1.38665 - 98 ALA 138 LYS 141 -0.71000 - 99 ASP 139 LYS 141 -1.26668 -100 LYS 141 GLU 143 -1.12946 -101 LYS 141 GLU 144 -0.40781 -102 PHE 142 GLU 144 -0.96693 -103 PHE 142 LEU 145 -0.50308 -104 GLU 143 LEU 145 -2.58064 -105 GLU 143 VAL 146 -0.64349 -106 GLU 144 VAL 146 -0.72420 -107 GLU 144 GLN 147 -0.40253 -108 LEU 145 GLN 147 -1.26038 -109 GLN 147 ARG 149 -0.93443 -110 GLN 147 ASN 150 -0.47392 -111 THR 148 ASN 150 -1.24169 -112 THR 148 GLN 151 -0.45043 -113 ARG 149 GLN 151 -3.38725 -114 ARG 149 GLY 152 -0.85575 -115 ASN 150 GLY 152 -0.99601 -116 ASN 150 ASP 153 -0.31454 -117 GLN 151 ASP 153 -1.00900 -118 GLN 151 HIS 154 -0.48148 -119 GLY 152 HIS 154 -2.24335 -120 GLY 152 LEU 155 -0.73877 -121 ASP 153 LEU 155 -1.24718 -122 ASP 153 LEU 156 -0.49612 -123 HIS 154 LEU 156 -0.87698 -124 HIS 154 HIS 157 -0.43261 -125 LEU 155 HIS 157 -0.89960 -126 LEU 155 SER 158 -0.53974 -127 LEU 156 SER 158 -1.16455 -128 LEU 156 THR 159 -0.60466 -129 HIS 157 THR 159 -0.97240 -130 SER 158 LYS 161 -0.34029 -131 THR 159 LYS 161 -1.02466 -132 THR 159 GLN 162 -0.31596 -133 ARG 160 GLN 162 -0.56163 -134 LYS 161 VAL 163 -0.93790 -135 VAL 163 GLU 165 -0.77119 -136 VAL 163 ALA 166 -0.50986 -137 GLU 164 ALA 166 -3.20165 -138 ALA 166 ASP 168 -1.04701 -139 ALA 166 LYS 169 -0.48270 -140 GLY 167 LYS 169 -0.79866 -141 PRO 171 ASP 173 -1.27137 -142 PRO 171 ASP 174 -0.61442 -143 ALA 172 ASP 174 -1.26686 -144 ALA 172 LYS 175 -0.39547 -145 ASP 173 LYS 175 -0.79056 -146 ASP 174 THR 176 -0.87457 -147 LYS 175 ALA 177 -0.67819 -148 LYS 175 ILE 178 -0.34633 -149 THR 176 ILE 178 -0.91543 -150 THR 176 GLU 179 -0.45681 -151 ALA 177 GLU 179 -1.21766 -152 ALA 177 SER 180 -0.62810 -153 ILE 178 SER 180 -1.45039 -154 ILE 178 ALA 181 -0.64100 -155 GLU 179 ALA 181 -0.96888 -156 GLU 179 LEU 182 -0.38579 -157 SER 180 LEU 182 -1.05144 -158 SER 180 THR 183 -0.38789 -159 ALA 181 THR 183 -1.15769 -160 ALA 181 ALA 184 -0.50214 -161 LEU 182 ALA 184 -1.14921 -162 LEU 182 LEU 185 -0.49664 -163 THR 183 LEU 185 -1.17703 -164 THR 183 GLU 186 -0.42828 -165 ALA 184 GLU 186 -1.14600 -166 ALA 184 THR 187 -0.48733 -167 LEU 185 THR 187 -1.15776 -168 LEU 185 ALA 188 -0.42922 -169 GLU 186 ALA 188 -0.90222 -170 GLU 186 LEU 189 -0.34584 -171 THR 187 LEU 189 -1.25260 -172 ALA 188 LYS 190 -0.93060 -173 ASP 193 ALA 195 -1.05922 -174 ASP 193 ALA 196 -0.36199 -175 LYS 194 ALA 196 -0.90900 -176 LYS 194 ILE 197 -0.54414 -177 ALA 195 ILE 197 -1.48627 -178 ALA 195 GLU 198 -0.80472 -179 ALA 196 GLU 198 -1.45256 -180 ALA 196 ALA 199 -0.30179 -181 ILE 197 ALA 199 -0.57549 -182 GLU 198 LYS 200 -0.85811 -183 GLU 198 MET 201 -0.41611 -184 ALA 199 MET 201 -1.46268 -185 ALA 199 GLN 202 -0.71123 -186 LYS 200 GLN 202 -2.52926 -187 LYS 200 GLU 203 -0.66211 -188 MET 201 GLU 203 -0.96376 -189 MET 201 LEU 204 -0.37574 -190 GLN 202 LEU 204 -1.05982 -191 GLN 202 ALA 205 -0.53536 -192 GLU 203 ALA 205 -1.21038 -193 GLU 203 GLN 206 -0.42765 -194 LEU 204 GLN 206 -1.17775 -195 LEU 204 VAL 207 -0.47404 -196 ALA 205 VAL 207 -0.74409 -197 SER 208 LYS 210 -0.82232 -198 SER 208 LEU 211 -0.30408 -199 GLN 209 LEU 211 -0.71137 -200 GLN 209 MET 212 -0.35707 -201 LYS 210 MET 212 -1.45183 -202 LYS 210 GLU 213 -0.54914 -203 LEU 211 GLU 213 -1.32016 -204 LEU 211 ILE 214 -0.66622 -205 MET 212 ILE 214 -1.19487 -206 MET 212 ALA 215 -0.47719 -207 GLU 213 ALA 215 -0.79667 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.65784 - 2 VAL 7 THR 29 -0.66948 - 3 PRO 9 LYS 27 -0.39373 - 4 LEU 10 ALA 26 -0.49551 - 5 LEU 10 GLY 56 -0.47637 - 6 SER 11 ILE 25 -0.66487 - 7 SER 11 GLN 55 -1.61439 - 8 LEU 12 THR 23 -0.46309 - 9 LEU 12 LEU 54 -0.46856 - 10 GLY 13 THR 22 -0.32828 - 11 GLY 13 VAL 53 -0.52138 - 12 GLU 15 VAL 20 -0.92614 - 13 THR 16 GLY 18 -2.10027 - 14 VAL 20 ARG 60 -0.69024 - 15 ALA 26 ASN 28 -0.58378 - 16 PRO 32 ILE 91 -0.45171 - 17 THR 33 ASP 90 -0.53333 - 18 LYS 34 PHE 89 -0.37762 - 19 HIS 35 THR 88 -0.47756 - 20 SER 36 VAL 87 -0.74921 - 21 PHE 39 ARG 219 -0.85305 - 22 ALA 42 ARG 80 -0.42528 - 23 GLU 43 ASN 45 -0.52634 - 24 GLU 43 PRO 79 -1.26949 - 25 ASP 44 ALA 78 -0.31945 - 26 SER 47 GLY 74 -0.46763 - 27 ALA 48 LEU 72 -0.78942 - 28 VAL 49 ASN 71 -0.46824 - 29 VAL 49 THR 223 -0.70920 - 30 SER 50 PHE 70 -0.53326 - 31 ILE 51 GLN 69 -0.61165 - 32 HIS 52 GLY 68 -0.80805 - 33 VAL 53 SER 66 -1.23599 - 34 LEU 54 LYS 65 -0.63793 - 35 ARG 60 ALA 62 -1.10303 - 36 ALA 61 ASP 63 -0.94479 - 37 PRO 79 GLY 81 -0.58535 - 38 ILE 85 ALA 101 -0.67352 - 39 PHE 89 HIS 98 -0.52432 - 40 ASP 90 LEU 97 -0.67688 - 41 ILE 91 ILE 96 -0.44192 - 42 ASP 92 ASP 94 -1.13345 - 43 ILE 96 ILE 114 -0.32842 - 44 LEU 97 THR 113 -0.51599 - 45 HIS 98 ILE 112 -0.54021 - 46 VAL 99 LYS 111 -0.57207 - 47 SER 100 GLN 110 -0.58980 - 48 ALA 101 GLU 109 -0.41176 - 49 LYS 102 GLY 107 -1.06773 - 50 ASP 103 ASN 105 -0.58264 - 51 LYS 115 SER 117 -0.99397 - 52 LEU 120 GLU 124 -0.48866 - 53 ASN 121 ASP 123 -1.47913 - 54 ASN 121 GLU 124 -1.09617 - 55 GLU 122 GLU 124 -2.63462 - 56 GLU 122 ILE 125 -0.39784 - 57 ASP 123 ILE 125 -0.51347 - 58 GLU 124 GLN 126 -0.84588 - 59 GLU 124 LYS 127 -0.46434 - 60 ILE 125 LYS 127 -1.88109 - 61 ILE 125 MET 128 -0.51765 - 62 GLN 126 MET 128 -2.16322 - 63 GLN 126 VAL 129 -1.28032 - 64 LYS 127 VAL 129 -1.60447 - 65 LYS 127 ARG 130 -0.68597 - 66 MET 128 ARG 130 -0.94408 - 67 MET 128 ASP 131 -0.49140 - 68 VAL 129 ASP 131 -1.01909 - 69 ASP 131 GLU 133 -1.07878 - 70 ASP 131 ALA 134 -0.41649 - 71 ALA 132 ALA 134 -1.01096 - 72 ALA 132 ASN 135 -0.88004 - 73 GLU 133 ASN 135 -2.83483 - 74 ASN 135 GLU 137 -0.93368 - 75 ASN 135 ALA 138 -0.39762 - 76 ALA 136 ALA 138 -1.21391 - 77 ALA 136 ASP 139 -0.74108 - 78 GLU 137 ASP 139 -3.54333 - 79 GLU 137 ARG 140 -1.10779 - 80 ALA 138 ARG 140 -1.38665 - 81 ALA 138 LYS 141 -0.71000 - 82 ASP 139 LYS 141 -1.26668 - 83 LYS 141 GLU 143 -1.12946 - 84 LYS 141 GLU 144 -0.40781 - 85 PHE 142 GLU 144 -0.96693 - 86 PHE 142 LEU 145 -0.50308 - 87 GLU 143 LEU 145 -2.58064 - 88 GLU 143 VAL 146 -0.64349 - 89 GLU 144 VAL 146 -0.72420 - 90 GLU 144 GLN 147 -0.40253 - 91 LEU 145 GLN 147 -1.26038 - 92 GLN 147 ARG 149 -0.93443 - 93 GLN 147 ASN 150 -0.47392 - 94 THR 148 ASN 150 -1.24169 - 95 THR 148 GLN 151 -0.45043 - 96 ARG 149 GLN 151 -3.38725 - 97 ARG 149 GLY 152 -0.85575 - 98 ASN 150 GLY 152 -0.99601 - 99 ASN 150 ASP 153 -0.31454 -100 GLN 151 ASP 153 -1.00900 -101 GLN 151 HIS 154 -0.48148 -102 GLY 152 HIS 154 -2.24335 -103 GLY 152 LEU 155 -0.73877 -104 ASP 153 LEU 155 -1.24718 -105 ASP 153 LEU 156 -0.49612 -106 HIS 154 LEU 156 -0.87698 -107 HIS 154 HIS 157 -0.43261 -108 LEU 155 HIS 157 -0.89960 -109 LEU 155 SER 158 -0.53974 -110 LEU 156 SER 158 -1.16455 -111 LEU 156 THR 159 -0.60466 -112 HIS 157 THR 159 -0.97240 -113 SER 158 LYS 161 -0.34029 -114 THR 159 LYS 161 -1.02466 -115 THR 159 GLN 162 -0.31596 -116 ARG 160 GLN 162 -0.56163 -117 LYS 161 VAL 163 -0.93790 -118 VAL 163 GLU 165 -0.77119 -119 VAL 163 ALA 166 -0.50986 -120 GLU 164 ALA 166 -3.20165 -121 ALA 166 ASP 168 -1.04701 -122 ALA 166 LYS 169 -0.48270 -123 GLY 167 LYS 169 -0.79866 -124 PRO 171 ASP 173 -1.27137 -125 PRO 171 ASP 174 -0.61442 -126 ALA 172 ASP 174 -1.26686 -127 ALA 172 LYS 175 -0.39547 -128 ASP 173 LYS 175 -0.79056 -129 ASP 174 THR 176 -0.87457 -130 LYS 175 ALA 177 -0.67819 -131 LYS 175 ILE 178 -0.34633 -132 THR 176 ILE 178 -0.91543 -133 THR 176 GLU 179 -0.45681 -134 ALA 177 GLU 179 -1.21766 -135 ALA 177 SER 180 -0.62810 -136 ILE 178 SER 180 -1.45039 -137 ILE 178 ALA 181 -0.64100 -138 GLU 179 ALA 181 -0.96888 -139 GLU 179 LEU 182 -0.38579 -140 SER 180 LEU 182 -1.05144 -141 SER 180 THR 183 -0.38789 -142 ALA 181 THR 183 -1.15769 -143 ALA 181 ALA 184 -0.50214 -144 LEU 182 ALA 184 -1.14921 -145 LEU 182 LEU 185 -0.49664 -146 THR 183 LEU 185 -1.17703 -147 THR 183 GLU 186 -0.42828 -148 ALA 184 GLU 186 -1.14600 -149 ALA 184 THR 187 -0.48733 -150 LEU 185 THR 187 -1.15776 -151 LEU 185 ALA 188 -0.42922 -152 GLU 186 ALA 188 -0.90222 -153 GLU 186 LEU 189 -0.34584 -154 THR 187 LEU 189 -1.25260 -155 ALA 188 LYS 190 -0.93060 -156 ASP 193 ALA 195 -1.05922 -157 ASP 193 ALA 196 -0.36199 -158 LYS 194 ALA 196 -0.90900 -159 LYS 194 ILE 197 -0.54414 -160 ALA 195 ILE 197 -1.48627 -161 ALA 195 GLU 198 -0.80472 -162 ALA 196 GLU 198 -1.45256 -163 ALA 196 ALA 199 -0.30179 -164 ILE 197 ALA 199 -0.57549 -165 GLU 198 LYS 200 -0.85811 -166 GLU 198 MET 201 -0.41611 -167 ALA 199 MET 201 -1.46268 -168 ALA 199 GLN 202 -0.71123 -169 LYS 200 GLN 202 -2.52926 -170 LYS 200 GLU 203 -0.66211 -171 MET 201 GLU 203 -0.96376 -172 MET 201 LEU 204 -0.37574 -173 GLN 202 LEU 204 -1.05982 -174 GLN 202 ALA 205 -0.53536 -175 GLU 203 ALA 205 -1.21038 -176 GLU 203 GLN 206 -0.42765 -177 LEU 204 GLN 206 -1.17775 -178 LEU 204 VAL 207 -0.47404 -179 ALA 205 VAL 207 -0.74409 -180 SER 208 LYS 210 -0.82232 -181 SER 208 LEU 211 -0.30408 -182 GLN 209 LEU 211 -0.71137 -183 GLN 209 MET 212 -0.35707 -184 LYS 210 MET 212 -1.45183 -185 LYS 210 GLU 213 -0.54914 -186 LEU 211 GLU 213 -1.32016 -187 LEU 211 ILE 214 -0.66622 -188 MET 212 ILE 214 -1.19487 -189 MET 212 ALA 215 -0.47719 -190 GLU 213 ALA 215 -0.79667 -Helix 1 123 131 -Helix 2 135 142 -Helix 3 149 159 -Helix 4 174 190 -Helix 5 193 200 -Helix 6 201 208 -Helix 7 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 41 44 80 77 -antiparallel beta 5 47 52 72 67 -antiparallel beta 6 88 91 98 95 -antiparallel beta 7 95 101 114 108 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 32 37 92 87 - beta 42 45 81 78 - beta 48 53 73 68 - beta 89 92 99 96 - beta 96 102 115 109 - helix 124 132 - helix 136 143 - helix 150 160 - helix 175 191 - helix 194 201 - helix 202 209 - helix 210 216 - roznica 0.497924854478649 1 - roznica 0.493740243982560 1 - roznica 0.489619164766530 1 - roznica 0.485564106119014 1 - roznica 0.481576818390150 1 - roznica 0.477658439279246 1 - roznica 0.473809591771657 1 - roznica 0.470030467503123 1 - roznica 0.466320910192803 1 - roznica 0.462680500300462 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 LEU 5 THR 30 - 3 ASP 6 THR 29 - 4 ASP 6 THR 30 - 5 VAL 7 PRO 9 - 6 VAL 7 LYS 27 - 7 VAL 7 ASN 28 - 8 VAL 7 THR 29 - 9 VAL 7 THR 30 - 10 THR 8 LEU 10 - 11 THR 8 LYS 27 - 12 THR 8 ASN 28 - 13 PRO 9 LYS 27 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 ILE 14 VAL 53 - 42 GLU 15 MET 17 - 43 GLU 15 GLY 18 - 44 GLU 15 GLY 19 - 45 GLU 15 VAL 20 - 46 GLU 15 MET 21 - 47 GLU 15 LEU 221 - 48 THR 16 GLY 18 - 49 THR 16 GLY 19 - 50 THR 16 LEU 220 - 51 THR 16 LEU 221 - 52 MET 17 GLY 19 - 53 MET 17 LEU 221 - 54 GLY 19 LYS 59 - 55 GLY 19 ARG 60 - 56 GLY 19 ALA 61 - 57 VAL 20 LYS 59 - 58 VAL 20 ARG 60 - 59 VAL 20 ALA 61 - 60 THR 23 ILE 25 - 61 ALA 26 ASN 28 - 62 LYS 27 THR 29 - 63 THR 30 PRO 32 - 64 ILE 31 ILE 91 - 65 ILE 31 ASP 92 - 66 PRO 32 ASP 90 - 67 PRO 32 ILE 91 - 68 PRO 32 ASP 92 - 69 THR 33 PHE 89 - 70 THR 33 ASP 90 - 71 LYS 34 THR 88 - 72 LYS 34 PHE 89 - 73 HIS 35 VAL 87 - 74 HIS 35 THR 88 - 75 SER 36 GLU 86 - 76 SER 36 VAL 87 - 77 GLN 37 GLU 86 - 78 VAL 38 ASN 218 - 79 VAL 38 ARG 219 - 80 PHE 39 PRO 83 - 81 PHE 39 GLN 84 - 82 PHE 39 ASN 218 - 83 PHE 39 ARG 219 - 84 PHE 39 LEU 220 - 85 SER 40 ALA 42 - 86 SER 40 ARG 80 - 87 SER 40 GLY 81 - 88 SER 40 MET 82 - 89 SER 40 PRO 83 - 90 SER 40 ARG 219 - 91 SER 40 LEU 220 - 92 THR 41 GLU 43 - 93 THR 41 ARG 80 - 94 THR 41 LEU 220 - 95 THR 41 LEU 221 - 96 ALA 42 PRO 79 - 97 ALA 42 ARG 80 - 98 GLU 43 ASN 45 - 99 GLU 43 ALA 78 -100 GLU 43 PRO 79 -101 GLU 43 ARG 80 -102 ASP 44 GLN 46 -103 ASP 44 PRO 77 -104 ASP 44 ALA 78 -105 ASP 44 PRO 79 -106 ASN 45 SER 47 -107 SER 47 ASP 73 -108 SER 47 GLY 74 -109 SER 47 ILE 75 -110 ALA 48 ASN 71 -111 ALA 48 LEU 72 -112 ALA 48 ASP 73 -113 VAL 49 PHE 70 -114 VAL 49 ASN 71 -115 VAL 49 LEU 72 -116 VAL 49 LEU 222 -117 VAL 49 THR 223 -118 SER 50 GLN 69 -119 SER 50 PHE 70 -120 SER 50 ASN 71 -121 ILE 51 GLY 68 -122 ILE 51 GLN 69 -123 HIS 52 SER 66 -124 HIS 52 LEU 67 -125 HIS 52 GLY 68 -126 HIS 52 GLN 69 -127 VAL 53 LYS 65 -128 VAL 53 SER 66 -129 VAL 53 LEU 67 -130 LEU 54 ASN 64 -131 LEU 54 LYS 65 -132 LEU 54 SER 66 -133 GLN 55 ASN 64 -134 ARG 58 ARG 60 -135 LYS 59 ALA 61 -136 ARG 60 ALA 62 -137 ARG 60 ASP 63 -138 ALA 61 ASP 63 -139 ALA 62 ASN 64 -140 LYS 65 LEU 67 -141 SER 66 GLY 68 -142 LEU 72 GLY 74 -143 ILE 75 PRO 77 -144 ALA 78 ARG 80 -145 PRO 79 GLY 81 -146 ARG 80 MET 82 -147 GLY 81 PRO 83 -148 PRO 83 ILE 85 -149 GLN 84 GLU 86 -150 GLN 84 LYS 102 -151 ILE 85 ALA 101 -152 ILE 85 LYS 102 -153 GLU 86 SER 100 -154 GLU 86 ALA 101 -155 VAL 87 SER 100 -156 THR 88 ASP 90 -157 THR 88 HIS 98 -158 THR 88 VAL 99 -159 PHE 89 LEU 97 -160 PHE 89 HIS 98 -161 ASP 90 ILE 96 -162 ASP 90 LEU 97 -163 ASP 90 HIS 98 -164 ILE 91 ALA 93 -165 ILE 91 ASP 94 -166 ILE 91 GLY 95 -167 ILE 91 ILE 96 -168 ILE 91 LEU 97 -169 ASP 92 ASP 94 -170 ASP 92 GLY 95 -171 ALA 93 GLY 95 -172 GLY 95 LYS 115 -173 ILE 96 THR 113 -174 ILE 96 ILE 114 -175 ILE 96 LYS 115 -176 LEU 97 ILE 112 -177 LEU 97 THR 113 -178 HIS 98 LYS 111 -179 HIS 98 ILE 112 -180 HIS 98 THR 113 -181 VAL 99 GLN 110 -182 VAL 99 LYS 111 -183 SER 100 GLU 109 -184 SER 100 GLN 110 -185 ALA 101 LYS 108 -186 ALA 101 GLU 109 -187 LYS 102 LYS 104 -188 LYS 102 ASN 105 -189 LYS 102 SER 106 -190 LYS 102 GLY 107 -191 LYS 102 LYS 108 -192 ASP 103 ASN 105 -193 ASP 103 SER 106 -194 LYS 104 SER 106 -195 ASN 105 GLY 107 -196 SER 106 LYS 108 -197 ILE 114 ALA 116 -198 ILE 114 SER 117 -199 LYS 115 SER 117 -200 ALA 116 SER 118 -201 LEU 120 GLU 122 -202 LEU 120 ASP 123 -203 LEU 120 GLU 124 -204 ASN 121 ASP 123 -205 ASN 121 GLU 124 -206 GLU 122 GLU 124 -207 GLU 122 ILE 125 -208 ASP 123 ILE 125 -209 ASP 123 GLN 126 -210 GLU 124 GLN 126 -211 GLU 124 LYS 127 -212 ILE 125 LYS 127 -213 ILE 125 MET 128 -214 ILE 125 VAL 129 -215 GLN 126 MET 128 -216 GLN 126 VAL 129 -217 GLN 126 ARG 130 -218 LYS 127 VAL 129 -219 LYS 127 ARG 130 -220 LYS 127 ASP 131 -221 MET 128 ARG 130 -222 MET 128 ASP 131 -223 VAL 129 ASP 131 -224 VAL 129 ALA 132 -225 ARG 130 ALA 132 -226 ARG 130 GLU 133 -227 ASP 131 GLU 133 -228 ASP 131 ALA 134 -229 ASP 131 ASN 135 -230 ALA 132 ALA 134 -231 ALA 132 ASN 135 -232 GLU 133 ASN 135 -233 ALA 134 ALA 136 -234 ASN 135 GLU 137 -235 ASN 135 ALA 138 -236 ALA 136 ALA 138 -237 ALA 136 ASP 139 -238 ALA 136 ARG 140 -239 GLU 137 ASP 139 -240 GLU 137 ARG 140 -241 GLU 137 LYS 141 -242 ALA 138 ARG 140 -243 ALA 138 LYS 141 -244 ASP 139 LYS 141 -245 ASP 139 PHE 142 -246 ARG 140 PHE 142 -247 ARG 140 GLU 143 -248 LYS 141 GLU 143 -249 LYS 141 GLU 144 -250 PHE 142 GLU 144 -251 PHE 142 LEU 145 -252 GLU 143 LEU 145 -253 GLU 143 VAL 146 -254 GLU 143 GLN 147 -255 GLU 144 VAL 146 -256 GLU 144 GLN 147 -257 LEU 145 GLN 147 -258 LEU 145 THR 148 -259 VAL 146 THR 148 -260 VAL 146 ARG 149 -261 VAL 146 ASN 150 -262 GLN 147 ARG 149 -263 GLN 147 ASN 150 -264 THR 148 ASN 150 -265 THR 148 GLN 151 -266 ARG 149 GLN 151 -267 ARG 149 GLY 152 -268 ARG 149 ASP 153 -269 ASN 150 GLY 152 -270 ASN 150 ASP 153 -271 GLN 151 ASP 153 -272 GLN 151 HIS 154 -273 GLY 152 HIS 154 -274 GLY 152 LEU 155 -275 GLY 152 LEU 156 -276 ASP 153 LEU 155 -277 ASP 153 LEU 156 -278 ASP 153 HIS 157 -279 HIS 154 LEU 156 -280 HIS 154 HIS 157 -281 HIS 154 SER 158 -282 LEU 155 HIS 157 -283 LEU 155 SER 158 -284 LEU 155 THR 159 -285 LEU 156 SER 158 -286 LEU 156 THR 159 -287 HIS 157 THR 159 -288 HIS 157 ARG 160 -289 SER 158 ARG 160 -290 SER 158 LYS 161 -291 SER 158 GLN 162 -292 THR 159 LYS 161 -293 THR 159 GLN 162 -294 ARG 160 GLN 162 -295 ARG 160 VAL 163 -296 LYS 161 VAL 163 -297 LYS 161 GLU 164 -298 GLN 162 GLU 164 -299 GLN 162 GLU 165 -300 VAL 163 GLU 165 -301 VAL 163 ALA 166 -302 GLU 164 ALA 166 -303 GLU 164 GLY 167 -304 GLU 165 GLY 167 -305 ALA 166 ASP 168 -306 ALA 166 LYS 169 -307 GLY 167 LYS 169 -308 ASP 168 LEU 170 -309 LEU 170 ALA 172 -310 LEU 170 ASP 173 -311 LEU 170 ASP 174 -312 PRO 171 ASP 173 -313 PRO 171 ASP 174 -314 PRO 171 LYS 175 -315 ALA 172 ASP 174 -316 ALA 172 LYS 175 -317 ASP 173 LYS 175 -318 ASP 173 THR 176 -319 ASP 174 THR 176 -320 ASP 174 ALA 177 -321 LYS 175 ALA 177 -322 LYS 175 ILE 178 -323 LYS 175 GLU 179 -324 THR 176 ILE 178 -325 THR 176 GLU 179 -326 ALA 177 GLU 179 -327 ALA 177 SER 180 -328 ALA 177 ALA 181 -329 ILE 178 SER 180 -330 ILE 178 ALA 181 -331 ILE 178 LEU 182 -332 GLU 179 ALA 181 -333 GLU 179 LEU 182 -334 SER 180 LEU 182 -335 SER 180 THR 183 -336 ALA 181 THR 183 -337 ALA 181 ALA 184 -338 ALA 181 LEU 185 -339 LEU 182 ALA 184 -340 LEU 182 LEU 185 -341 THR 183 LEU 185 -342 THR 183 GLU 186 -343 ALA 184 GLU 186 -344 ALA 184 THR 187 -345 LEU 185 THR 187 -346 LEU 185 ALA 188 -347 GLU 186 ALA 188 -348 GLU 186 LEU 189 -349 THR 187 LEU 189 -350 THR 187 LYS 190 -351 ALA 188 LYS 190 -352 LEU 189 GLY 191 -353 GLY 191 ASP 193 -354 GLU 192 LYS 194 -355 ASP 193 ALA 195 -356 ASP 193 ALA 196 -357 LYS 194 ALA 196 -358 LYS 194 ILE 197 -359 LYS 194 GLU 198 -360 ALA 195 ILE 197 -361 ALA 195 GLU 198 -362 ALA 196 GLU 198 -363 ALA 196 ALA 199 -364 ILE 197 ALA 199 -365 ILE 197 LYS 200 -366 GLU 198 LYS 200 -367 GLU 198 MET 201 -368 ALA 199 MET 201 -369 ALA 199 GLN 202 -370 LYS 200 GLN 202 -371 LYS 200 GLU 203 -372 LYS 200 LEU 204 -373 MET 201 GLU 203 -374 MET 201 LEU 204 -375 MET 201 ALA 205 -376 GLN 202 LEU 204 -377 GLN 202 ALA 205 -378 GLU 203 ALA 205 -379 GLU 203 GLN 206 -380 LEU 204 GLN 206 -381 LEU 204 VAL 207 -382 ALA 205 VAL 207 -383 ALA 205 SER 208 -384 GLN 206 SER 208 -385 VAL 207 GLN 209 -386 SER 208 LYS 210 -387 SER 208 LEU 211 -388 GLN 209 LEU 211 -389 GLN 209 MET 212 -390 LYS 210 MET 212 -391 LYS 210 GLU 213 -392 LYS 210 ILE 214 -393 LEU 211 GLU 213 -394 LEU 211 ILE 214 -395 LEU 211 ALA 215 -396 MET 212 ILE 214 -397 MET 212 ALA 215 -398 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -219.018375145835 - VDW energy between peptide-group centers: -335.300437980076 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.65503 - 2 VAL 7 ASN 28 -0.60716 - 3 VAL 7 THR 29 -0.66734 - 4 THR 8 LYS 27 -0.33233 - 5 PRO 9 LYS 27 -0.40113 - 6 LEU 10 ALA 26 -0.48921 - 7 LEU 10 GLN 55 -0.66982 - 8 LEU 10 GLY 56 -0.44619 - 9 SER 11 ILE 25 -0.66889 - 10 SER 11 GLN 55 -1.50236 - 11 LEU 12 THR 23 -0.46789 - 12 LEU 12 LEU 24 -0.42144 - 13 LEU 12 LEU 54 -0.46365 - 14 GLY 13 THR 22 -0.30325 - 15 GLY 13 VAL 53 -0.53909 - 16 GLU 15 GLY 19 -0.66285 - 17 GLU 15 VAL 20 -0.85640 - 18 THR 16 GLY 18 -1.82449 - 19 GLY 19 ARG 60 -0.58870 - 20 VAL 20 LYS 59 -0.49057 - 21 VAL 20 ARG 60 -0.69685 - 22 ALA 26 ASN 28 -0.57939 - 23 PRO 32 ILE 91 -0.46492 - 24 THR 33 ASP 90 -0.52841 - 25 LYS 34 THR 88 -0.35260 - 26 LYS 34 PHE 89 -0.39132 - 27 HIS 35 THR 88 -0.48834 - 28 SER 36 VAL 87 -0.70920 - 29 PHE 39 ARG 219 -0.87101 - 30 THR 41 ARG 80 -0.32397 - 31 ALA 42 ARG 80 -0.36685 - 32 GLU 43 ASN 45 -0.56329 - 33 GLU 43 PRO 79 -1.01402 - 34 ASP 44 ALA 78 -0.32097 - 35 SER 47 ASP 73 -0.33942 - 36 SER 47 GLY 74 -0.44501 - 37 ALA 48 ASN 71 -0.30573 - 38 ALA 48 LEU 72 -0.67668 - 39 VAL 49 ASN 71 -0.44246 - 40 VAL 49 THR 223 -0.70226 - 41 SER 50 PHE 70 -0.55801 - 42 ILE 51 GLN 69 -0.62664 - 43 HIS 52 GLY 68 -0.79013 - 44 VAL 53 SER 66 -1.22579 - 45 LEU 54 ASN 64 -0.41637 - 46 LEU 54 LYS 65 -0.63129 - 47 ARG 60 ALA 62 -1.08619 - 48 ALA 61 ASP 63 -0.93325 - 49 PRO 79 GLY 81 -0.58156 - 50 ILE 85 ALA 101 -0.60057 - 51 ILE 85 LYS 102 -0.31953 - 52 GLU 86 ALA 101 -0.42329 - 53 PHE 89 HIS 98 -0.51618 - 54 ASP 90 LEU 97 -0.68634 - 55 ILE 91 GLY 95 -0.42803 - 56 ILE 91 ILE 96 -0.44122 - 57 ASP 92 ASP 94 -1.08841 - 58 ILE 96 ILE 114 -0.33666 - 59 LEU 97 THR 113 -0.51281 - 60 HIS 98 ILE 112 -0.54428 - 61 VAL 99 LYS 111 -0.53997 - 62 SER 100 GLU 109 -0.44270 - 63 SER 100 GLN 110 -0.57753 - 64 ALA 101 GLU 109 -0.40540 - 65 LYS 102 GLY 107 -1.06959 - 66 LYS 102 LYS 108 -0.31237 - 67 ASP 103 ASN 105 -0.55586 - 68 LYS 115 SER 117 -0.96648 - 69 LEU 120 GLU 124 -0.46703 - 70 ASN 121 ASP 123 -1.41332 - 71 ASN 121 GLU 124 -0.91893 - 72 GLU 122 GLU 124 -2.06949 - 73 GLU 122 ILE 125 -0.40062 - 74 ASP 123 ILE 125 -0.58868 - 75 GLU 124 GLN 126 -0.96722 - 76 GLU 124 LYS 127 -0.46322 - 77 ILE 125 LYS 127 -1.66333 - 78 ILE 125 MET 128 -0.52946 - 79 GLN 126 MET 128 -1.95128 - 80 GLN 126 VAL 129 -1.17005 - 81 LYS 127 VAL 129 -1.75609 - 82 LYS 127 ARG 130 -0.71807 - 83 MET 128 ARG 130 -0.97079 - 84 MET 128 ASP 131 -0.48920 - 85 VAL 129 ASP 131 -0.97927 - 86 ASP 131 GLU 133 -1.18191 - 87 ASP 131 ALA 134 -0.43047 - 88 ALA 132 ALA 134 -1.02366 - 89 ALA 132 ASN 135 -0.78825 - 90 GLU 133 ASN 135 -2.15995 - 91 ASN 135 GLU 137 -1.02750 - 92 ASN 135 ALA 138 -0.42561 - 93 ALA 136 ALA 138 -1.20585 - 94 ALA 136 ASP 139 -0.71972 - 95 GLU 137 ASP 139 -2.89711 - 96 GLU 137 ARG 140 -0.97296 - 97 ALA 138 ARG 140 -1.37599 - 98 ALA 138 LYS 141 -0.68426 - 99 ASP 139 LYS 141 -1.25379 -100 LYS 141 GLU 143 -1.20893 -101 LYS 141 GLU 144 -0.40855 -102 PHE 142 GLU 144 -0.96426 -103 PHE 142 LEU 145 -0.49504 -104 GLU 143 LEU 145 -2.18798 -105 GLU 143 VAL 146 -0.59369 -106 GLU 144 VAL 146 -0.77801 -107 GLU 144 GLN 147 -0.39987 -108 LEU 145 GLN 147 -1.18253 -109 GLN 147 ARG 149 -0.98770 -110 GLN 147 ASN 150 -0.47692 -111 THR 148 ASN 150 -1.24505 -112 THR 148 GLN 151 -0.43980 -113 ARG 149 GLN 151 -2.52563 -114 ARG 149 GLY 152 -0.73899 -115 ASN 150 GLY 152 -1.01667 -116 ASN 150 ASP 153 -0.32602 -117 GLN 151 ASP 153 -1.04434 -118 GLN 151 HIS 154 -0.51374 -119 GLY 152 HIS 154 -2.20801 -120 GLY 152 LEU 155 -0.75221 -121 ASP 153 LEU 155 -1.23580 -122 ASP 153 LEU 156 -0.49862 -123 HIS 154 LEU 156 -0.88920 -124 HIS 154 HIS 157 -0.43235 -125 LEU 155 HIS 157 -0.87962 -126 LEU 155 SER 158 -0.53186 -127 LEU 156 SER 158 -1.13532 -128 LEU 156 THR 159 -0.57675 -129 HIS 157 THR 159 -0.98068 -130 SER 158 ARG 160 -0.56376 -131 SER 158 LYS 161 -0.37801 -132 THR 159 LYS 161 -1.09578 -133 THR 159 GLN 162 -0.32118 -134 ARG 160 GLN 162 -0.61056 -135 LYS 161 VAL 163 -0.92913 -136 VAL 163 GLU 165 -0.85452 -137 VAL 163 ALA 166 -0.51368 -138 GLU 164 ALA 166 -2.58900 -139 ALA 166 ASP 168 -1.05531 -140 ALA 166 LYS 169 -0.47319 -141 GLY 167 LYS 169 -0.75543 -142 PRO 171 ASP 173 -1.24694 -143 PRO 171 ASP 174 -0.61788 -144 ALA 172 ASP 174 -1.26586 -145 ALA 172 LYS 175 -0.40047 -146 ASP 173 LYS 175 -0.78357 -147 ASP 174 THR 176 -0.83040 -148 LYS 175 ALA 177 -0.69780 -149 LYS 175 ILE 178 -0.34901 -150 THR 176 ILE 178 -0.87209 -151 THR 176 GLU 179 -0.44210 -152 ALA 177 GLU 179 -1.19539 -153 ALA 177 SER 180 -0.61317 -154 ILE 178 SER 180 -1.38553 -155 ILE 178 ALA 181 -0.63905 -156 GLU 179 ALA 181 -0.99672 -157 GLU 179 LEU 182 -0.39036 -158 SER 180 LEU 182 -1.03067 -159 SER 180 THR 183 -0.38732 -160 ALA 181 THR 183 -1.11579 -161 ALA 181 ALA 184 -0.49897 -162 LEU 182 ALA 184 -1.16004 -163 LEU 182 LEU 185 -0.49930 -164 THR 183 LEU 185 -1.16180 -165 THR 183 GLU 186 -0.42469 -166 ALA 184 GLU 186 -1.11056 -167 ALA 184 THR 187 -0.48373 -168 LEU 185 THR 187 -1.15333 -169 LEU 185 ALA 188 -0.43927 -170 GLU 186 ALA 188 -0.92947 -171 GLU 186 LEU 189 -0.34901 -172 THR 187 LEU 189 -1.22493 -173 ALA 188 LYS 190 -0.90111 -174 ASP 193 ALA 195 -1.05761 -175 ASP 193 ALA 196 -0.37171 -176 LYS 194 ALA 196 -0.95828 -177 LYS 194 ILE 197 -0.55436 -178 ALA 195 ILE 197 -1.41651 -179 ALA 195 GLU 198 -0.76293 -180 ALA 196 GLU 198 -1.43165 -181 ALA 196 ALA 199 -0.30718 -182 ILE 197 ALA 199 -0.58328 -183 ILE 197 LYS 200 -0.30840 -184 GLU 198 LYS 200 -0.95861 -185 GLU 198 MET 201 -0.43323 -186 ALA 199 MET 201 -1.35024 -187 ALA 199 GLN 202 -0.69271 -188 LYS 200 GLN 202 -2.30191 -189 LYS 200 GLU 203 -0.62612 -190 MET 201 GLU 203 -0.93883 -191 MET 201 LEU 204 -0.38174 -192 GLN 202 LEU 204 -1.07045 -193 GLN 202 ALA 205 -0.54815 -194 GLU 203 ALA 205 -1.21250 -195 GLU 203 GLN 206 -0.41959 -196 LEU 204 GLN 206 -1.12327 -197 LEU 204 VAL 207 -0.47208 -198 ALA 205 VAL 207 -0.74265 -199 SER 208 LYS 210 -0.81600 -200 SER 208 LEU 211 -0.30937 -201 GLN 209 LEU 211 -0.72127 -202 GLN 209 MET 212 -0.36046 -203 LYS 210 MET 212 -1.44220 -204 LYS 210 GLU 213 -0.54084 -205 LEU 211 GLU 213 -1.29031 -206 LEU 211 ILE 214 -0.65301 -207 MET 212 ILE 214 -1.18812 -208 MET 212 ALA 215 -0.48587 -209 GLU 213 ALA 215 -0.82894 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.65503 - 2 VAL 7 THR 29 -0.66734 - 3 PRO 9 LYS 27 -0.40113 - 4 LEU 10 ALA 26 -0.48921 - 5 LEU 10 GLY 56 -0.44619 - 6 SER 11 ILE 25 -0.66889 - 7 SER 11 GLN 55 -1.50236 - 8 LEU 12 THR 23 -0.46789 - 9 LEU 12 LEU 54 -0.46365 - 10 GLY 13 THR 22 -0.30325 - 11 GLY 13 VAL 53 -0.53909 - 12 GLU 15 VAL 20 -0.85640 - 13 THR 16 GLY 18 -1.82449 - 14 VAL 20 ARG 60 -0.69685 - 15 ALA 26 ASN 28 -0.57939 - 16 PRO 32 ILE 91 -0.46492 - 17 THR 33 ASP 90 -0.52841 - 18 LYS 34 PHE 89 -0.39132 - 19 HIS 35 THR 88 -0.48834 - 20 SER 36 VAL 87 -0.70920 - 21 PHE 39 ARG 219 -0.87101 - 22 ALA 42 ARG 80 -0.36685 - 23 GLU 43 ASN 45 -0.56329 - 24 GLU 43 PRO 79 -1.01402 - 25 ASP 44 ALA 78 -0.32097 - 26 SER 47 GLY 74 -0.44501 - 27 ALA 48 LEU 72 -0.67668 - 28 VAL 49 ASN 71 -0.44246 - 29 VAL 49 THR 223 -0.70226 - 30 SER 50 PHE 70 -0.55801 - 31 ILE 51 GLN 69 -0.62664 - 32 HIS 52 GLY 68 -0.79013 - 33 VAL 53 SER 66 -1.22579 - 34 LEU 54 LYS 65 -0.63129 - 35 ARG 60 ALA 62 -1.08619 - 36 ALA 61 ASP 63 -0.93325 - 37 PRO 79 GLY 81 -0.58156 - 38 ILE 85 ALA 101 -0.60057 - 39 PHE 89 HIS 98 -0.51618 - 40 ASP 90 LEU 97 -0.68634 - 41 ILE 91 ILE 96 -0.44122 - 42 ASP 92 ASP 94 -1.08841 - 43 ILE 96 ILE 114 -0.33666 - 44 LEU 97 THR 113 -0.51281 - 45 HIS 98 ILE 112 -0.54428 - 46 VAL 99 LYS 111 -0.53997 - 47 SER 100 GLN 110 -0.57753 - 48 ALA 101 GLU 109 -0.40540 - 49 LYS 102 GLY 107 -1.06959 - 50 ASP 103 ASN 105 -0.55586 - 51 LYS 115 SER 117 -0.96648 - 52 LEU 120 GLU 124 -0.46703 - 53 ASN 121 ASP 123 -1.41332 - 54 ASN 121 GLU 124 -0.91893 - 55 GLU 122 GLU 124 -2.06949 - 56 GLU 122 ILE 125 -0.40062 - 57 ASP 123 ILE 125 -0.58868 - 58 GLU 124 GLN 126 -0.96722 - 59 GLU 124 LYS 127 -0.46322 - 60 ILE 125 LYS 127 -1.66333 - 61 ILE 125 MET 128 -0.52946 - 62 GLN 126 MET 128 -1.95128 - 63 GLN 126 VAL 129 -1.17005 - 64 LYS 127 VAL 129 -1.75609 - 65 LYS 127 ARG 130 -0.71807 - 66 MET 128 ARG 130 -0.97079 - 67 MET 128 ASP 131 -0.48920 - 68 VAL 129 ASP 131 -0.97927 - 69 ASP 131 GLU 133 -1.18191 - 70 ASP 131 ALA 134 -0.43047 - 71 ALA 132 ALA 134 -1.02366 - 72 ALA 132 ASN 135 -0.78825 - 73 GLU 133 ASN 135 -2.15995 - 74 ASN 135 GLU 137 -1.02750 - 75 ASN 135 ALA 138 -0.42561 - 76 ALA 136 ALA 138 -1.20585 - 77 ALA 136 ASP 139 -0.71972 - 78 GLU 137 ASP 139 -2.89711 - 79 GLU 137 ARG 140 -0.97296 - 80 ALA 138 ARG 140 -1.37599 - 81 ALA 138 LYS 141 -0.68426 - 82 ASP 139 LYS 141 -1.25379 - 83 LYS 141 GLU 143 -1.20893 - 84 LYS 141 GLU 144 -0.40855 - 85 PHE 142 GLU 144 -0.96426 - 86 PHE 142 LEU 145 -0.49504 - 87 GLU 143 LEU 145 -2.18798 - 88 GLU 143 VAL 146 -0.59369 - 89 GLU 144 VAL 146 -0.77801 - 90 GLU 144 GLN 147 -0.39987 - 91 LEU 145 GLN 147 -1.18253 - 92 GLN 147 ARG 149 -0.98770 - 93 GLN 147 ASN 150 -0.47692 - 94 THR 148 ASN 150 -1.24505 - 95 THR 148 GLN 151 -0.43980 - 96 ARG 149 GLN 151 -2.52563 - 97 ARG 149 GLY 152 -0.73899 - 98 ASN 150 GLY 152 -1.01667 - 99 ASN 150 ASP 153 -0.32602 -100 GLN 151 ASP 153 -1.04434 -101 GLN 151 HIS 154 -0.51374 -102 GLY 152 HIS 154 -2.20801 -103 GLY 152 LEU 155 -0.75221 -104 ASP 153 LEU 155 -1.23580 -105 ASP 153 LEU 156 -0.49862 -106 HIS 154 LEU 156 -0.88920 -107 HIS 154 HIS 157 -0.43235 -108 LEU 155 HIS 157 -0.87962 -109 LEU 155 SER 158 -0.53186 -110 LEU 156 SER 158 -1.13532 -111 LEU 156 THR 159 -0.57675 -112 HIS 157 THR 159 -0.98068 -113 SER 158 ARG 160 -0.56376 -114 SER 158 LYS 161 -0.37801 -115 THR 159 LYS 161 -1.09578 -116 THR 159 GLN 162 -0.32118 -117 ARG 160 GLN 162 -0.61056 -118 LYS 161 VAL 163 -0.92913 -119 VAL 163 GLU 165 -0.85452 -120 VAL 163 ALA 166 -0.51368 -121 GLU 164 ALA 166 -2.58900 -122 ALA 166 ASP 168 -1.05531 -123 ALA 166 LYS 169 -0.47319 -124 GLY 167 LYS 169 -0.75543 -125 PRO 171 ASP 173 -1.24694 -126 PRO 171 ASP 174 -0.61788 -127 ALA 172 ASP 174 -1.26586 -128 ALA 172 LYS 175 -0.40047 -129 ASP 173 LYS 175 -0.78357 -130 ASP 174 THR 176 -0.83040 -131 LYS 175 ALA 177 -0.69780 -132 LYS 175 ILE 178 -0.34901 -133 THR 176 ILE 178 -0.87209 -134 THR 176 GLU 179 -0.44210 -135 ALA 177 GLU 179 -1.19539 -136 ALA 177 SER 180 -0.61317 -137 ILE 178 SER 180 -1.38553 -138 ILE 178 ALA 181 -0.63905 -139 GLU 179 ALA 181 -0.99672 -140 GLU 179 LEU 182 -0.39036 -141 SER 180 LEU 182 -1.03067 -142 SER 180 THR 183 -0.38732 -143 ALA 181 THR 183 -1.11579 -144 ALA 181 ALA 184 -0.49897 -145 LEU 182 ALA 184 -1.16004 -146 LEU 182 LEU 185 -0.49930 -147 THR 183 LEU 185 -1.16180 -148 THR 183 GLU 186 -0.42469 -149 ALA 184 GLU 186 -1.11056 -150 ALA 184 THR 187 -0.48373 -151 LEU 185 THR 187 -1.15333 -152 LEU 185 ALA 188 -0.43927 -153 GLU 186 ALA 188 -0.92947 -154 GLU 186 LEU 189 -0.34901 -155 THR 187 LEU 189 -1.22493 -156 ALA 188 LYS 190 -0.90111 -157 ASP 193 ALA 195 -1.05761 -158 ASP 193 ALA 196 -0.37171 -159 LYS 194 ALA 196 -0.95828 -160 LYS 194 ILE 197 -0.55436 -161 ALA 195 ILE 197 -1.41651 -162 ALA 195 GLU 198 -0.76293 -163 ALA 196 GLU 198 -1.43165 -164 ALA 196 ALA 199 -0.30718 -165 ILE 197 ALA 199 -0.58328 -166 ILE 197 LYS 200 -0.30840 -167 GLU 198 LYS 200 -0.95861 -168 GLU 198 MET 201 -0.43323 -169 ALA 199 MET 201 -1.35024 -170 ALA 199 GLN 202 -0.69271 -171 LYS 200 GLN 202 -2.30191 -172 LYS 200 GLU 203 -0.62612 -173 MET 201 GLU 203 -0.93883 -174 MET 201 LEU 204 -0.38174 -175 GLN 202 LEU 204 -1.07045 -176 GLN 202 ALA 205 -0.54815 -177 GLU 203 ALA 205 -1.21250 -178 GLU 203 GLN 206 -0.41959 -179 LEU 204 GLN 206 -1.12327 -180 LEU 204 VAL 207 -0.47208 -181 ALA 205 VAL 207 -0.74265 -182 SER 208 LYS 210 -0.81600 -183 SER 208 LEU 211 -0.30937 -184 GLN 209 LEU 211 -0.72127 -185 GLN 209 MET 212 -0.36046 -186 LYS 210 MET 212 -1.44220 -187 LYS 210 GLU 213 -0.54084 -188 LEU 211 GLU 213 -1.29031 -189 LEU 211 ILE 214 -0.65301 -190 MET 212 ILE 214 -1.18812 -191 MET 212 ALA 215 -0.48587 -192 GLU 213 ALA 215 -0.82894 -Helix 1 123 132 -Helix 2 135 142 -Helix 3 146 160 -Helix 4 174 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 41 44 80 77 -antiparallel beta 5 47 52 72 67 -antiparallel beta 6 88 91 98 95 -antiparallel beta 7 95 101 114 108 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 32 37 92 87 - beta 42 45 81 78 - beta 48 53 73 68 - beta 89 92 99 96 - beta 96 102 115 109 - helix 124 133 - helix 136 143 - helix 147 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.459113642490841 1 - roznica 0.455614605280611 1 - roznica 0.452182653976550 1 - roznica 0.448817083279507 1 - roznica 0.445517272161088 1 - roznica 0.442282729879849 1 - roznica 0.439113131850786 1 - roznica 0.436008343939999 1 - roznica 0.432968434210658 1 - roznica 0.429993672156676 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 LEU 5 THR 30 - 3 ASP 6 THR 29 - 4 ASP 6 THR 30 - 5 VAL 7 PRO 9 - 6 VAL 7 LYS 27 - 7 VAL 7 ASN 28 - 8 VAL 7 THR 29 - 9 VAL 7 THR 30 - 10 THR 8 LEU 10 - 11 THR 8 LYS 27 - 12 THR 8 ASN 28 - 13 PRO 9 LYS 27 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 ILE 14 VAL 53 - 42 GLU 15 MET 17 - 43 GLU 15 GLY 18 - 44 GLU 15 GLY 19 - 45 GLU 15 VAL 20 - 46 GLU 15 MET 21 - 47 GLU 15 LEU 221 - 48 THR 16 GLY 18 - 49 THR 16 GLY 19 - 50 THR 16 LEU 220 - 51 THR 16 LEU 221 - 52 MET 17 GLY 19 - 53 GLY 19 LYS 59 - 54 GLY 19 ARG 60 - 55 GLY 19 ALA 61 - 56 VAL 20 LYS 59 - 57 VAL 20 ARG 60 - 58 THR 23 ILE 25 - 59 ALA 26 ASN 28 - 60 LYS 27 THR 29 - 61 THR 30 PRO 32 - 62 ILE 31 ILE 91 - 63 ILE 31 ASP 92 - 64 PRO 32 ASP 90 - 65 PRO 32 ILE 91 - 66 PRO 32 ASP 92 - 67 THR 33 PHE 89 - 68 THR 33 ASP 90 - 69 LYS 34 THR 88 - 70 LYS 34 PHE 89 - 71 HIS 35 VAL 87 - 72 HIS 35 THR 88 - 73 SER 36 GLU 86 - 74 SER 36 VAL 87 - 75 GLN 37 GLU 86 - 76 VAL 38 ASN 218 - 77 VAL 38 ARG 219 - 78 PHE 39 PRO 83 - 79 PHE 39 GLN 84 - 80 PHE 39 ASN 218 - 81 PHE 39 ARG 219 - 82 PHE 39 LEU 220 - 83 SER 40 ARG 80 - 84 SER 40 GLY 81 - 85 SER 40 MET 82 - 86 SER 40 PRO 83 - 87 SER 40 ARG 219 - 88 SER 40 LEU 220 - 89 THR 41 GLU 43 - 90 THR 41 ARG 80 - 91 THR 41 LEU 220 - 92 THR 41 LEU 221 - 93 ALA 42 PRO 79 - 94 ALA 42 ARG 80 - 95 GLU 43 ASN 45 - 96 GLU 43 PRO 79 - 97 GLU 43 ARG 80 - 98 ASP 44 GLN 46 - 99 ASP 44 PRO 77 -100 ASP 44 ALA 78 -101 ASP 44 PRO 79 -102 ASN 45 SER 47 -103 ASN 45 PRO 77 -104 SER 47 ASP 73 -105 SER 47 GLY 74 -106 SER 47 ILE 75 -107 ALA 48 ASN 71 -108 ALA 48 LEU 72 -109 ALA 48 ASP 73 -110 VAL 49 PHE 70 -111 VAL 49 ASN 71 -112 VAL 49 LEU 72 -113 VAL 49 LEU 222 -114 VAL 49 THR 223 -115 SER 50 GLN 69 -116 SER 50 PHE 70 -117 SER 50 ASN 71 -118 ILE 51 GLY 68 -119 ILE 51 GLN 69 -120 HIS 52 SER 66 -121 HIS 52 LEU 67 -122 HIS 52 GLY 68 -123 HIS 52 GLN 69 -124 VAL 53 LYS 65 -125 VAL 53 SER 66 -126 VAL 53 LEU 67 -127 LEU 54 ASN 64 -128 LEU 54 LYS 65 -129 LEU 54 SER 66 -130 GLN 55 ASN 64 -131 ARG 58 ARG 60 -132 LYS 59 ALA 61 -133 ARG 60 ALA 62 -134 ARG 60 ASP 63 -135 ALA 61 ASP 63 -136 ALA 62 ASN 64 -137 LYS 65 LEU 67 -138 SER 66 GLY 68 -139 LEU 72 GLY 74 -140 ILE 75 PRO 77 -141 ALA 78 ARG 80 -142 PRO 79 GLY 81 -143 ARG 80 MET 82 -144 GLY 81 PRO 83 -145 PRO 83 ILE 85 -146 GLN 84 GLU 86 -147 GLN 84 LYS 102 -148 ILE 85 ALA 101 -149 ILE 85 LYS 102 -150 GLU 86 SER 100 -151 GLU 86 ALA 101 -152 VAL 87 SER 100 -153 THR 88 ASP 90 -154 THR 88 HIS 98 -155 THR 88 VAL 99 -156 PHE 89 LEU 97 -157 PHE 89 HIS 98 -158 ASP 90 ILE 96 -159 ASP 90 LEU 97 -160 ILE 91 ALA 93 -161 ILE 91 ASP 94 -162 ILE 91 GLY 95 -163 ILE 91 ILE 96 -164 ILE 91 LEU 97 -165 ASP 92 ASP 94 -166 ASP 92 GLY 95 -167 ALA 93 GLY 95 -168 ASP 94 ILE 96 -169 GLY 95 LYS 115 -170 ILE 96 THR 113 -171 ILE 96 ILE 114 -172 ILE 96 LYS 115 -173 LEU 97 ILE 112 -174 LEU 97 THR 113 -175 HIS 98 LYS 111 -176 HIS 98 ILE 112 -177 HIS 98 THR 113 -178 VAL 99 GLN 110 -179 VAL 99 LYS 111 -180 SER 100 GLU 109 -181 SER 100 GLN 110 -182 ALA 101 LYS 108 -183 ALA 101 GLU 109 -184 LYS 102 LYS 104 -185 LYS 102 ASN 105 -186 LYS 102 SER 106 -187 LYS 102 GLY 107 -188 LYS 102 LYS 108 -189 ASP 103 ASN 105 -190 ASP 103 SER 106 -191 LYS 104 SER 106 -192 ASN 105 GLY 107 -193 SER 106 LYS 108 -194 ILE 114 ALA 116 -195 ILE 114 SER 117 -196 LYS 115 SER 117 -197 ALA 116 SER 118 -198 LEU 120 GLU 122 -199 LEU 120 ASP 123 -200 LEU 120 GLU 124 -201 ASN 121 ASP 123 -202 ASN 121 GLU 124 -203 GLU 122 GLU 124 -204 GLU 122 ILE 125 -205 ASP 123 ILE 125 -206 ASP 123 GLN 126 -207 GLU 124 GLN 126 -208 GLU 124 LYS 127 -209 ILE 125 LYS 127 -210 ILE 125 MET 128 -211 ILE 125 VAL 129 -212 GLN 126 MET 128 -213 GLN 126 VAL 129 -214 GLN 126 ARG 130 -215 LYS 127 VAL 129 -216 LYS 127 ARG 130 -217 LYS 127 ASP 131 -218 MET 128 ARG 130 -219 MET 128 ASP 131 -220 VAL 129 ASP 131 -221 VAL 129 ALA 132 -222 ARG 130 ALA 132 -223 ARG 130 GLU 133 -224 ASP 131 GLU 133 -225 ASP 131 ALA 134 -226 ASP 131 ASN 135 -227 ALA 132 ALA 134 -228 ALA 132 ASN 135 -229 GLU 133 ASN 135 -230 ALA 134 ALA 136 -231 ASN 135 GLU 137 -232 ASN 135 ALA 138 -233 ALA 136 ALA 138 -234 ALA 136 ASP 139 -235 ALA 136 ARG 140 -236 GLU 137 ASP 139 -237 GLU 137 ARG 140 -238 GLU 137 LYS 141 -239 ALA 138 ARG 140 -240 ALA 138 LYS 141 -241 ASP 139 LYS 141 -242 ASP 139 PHE 142 -243 ARG 140 PHE 142 -244 ARG 140 GLU 143 -245 LYS 141 GLU 143 -246 LYS 141 GLU 144 -247 PHE 142 GLU 144 -248 PHE 142 LEU 145 -249 GLU 143 LEU 145 -250 GLU 143 VAL 146 -251 GLU 143 GLN 147 -252 GLU 144 VAL 146 -253 GLU 144 GLN 147 -254 LEU 145 GLN 147 -255 LEU 145 THR 148 -256 VAL 146 THR 148 -257 VAL 146 ARG 149 -258 VAL 146 ASN 150 -259 GLN 147 ARG 149 -260 GLN 147 ASN 150 -261 THR 148 ASN 150 -262 THR 148 GLN 151 -263 ARG 149 GLN 151 -264 ARG 149 GLY 152 -265 ARG 149 ASP 153 -266 ASN 150 GLY 152 -267 ASN 150 ASP 153 -268 GLN 151 ASP 153 -269 GLN 151 HIS 154 -270 GLY 152 HIS 154 -271 GLY 152 LEU 155 -272 GLY 152 LEU 156 -273 ASP 153 LEU 155 -274 ASP 153 LEU 156 -275 ASP 153 HIS 157 -276 HIS 154 LEU 156 -277 HIS 154 HIS 157 -278 HIS 154 SER 158 -279 LEU 155 HIS 157 -280 LEU 155 SER 158 -281 LEU 155 THR 159 -282 LEU 156 SER 158 -283 LEU 156 THR 159 -284 HIS 157 THR 159 -285 HIS 157 ARG 160 -286 SER 158 ARG 160 -287 SER 158 LYS 161 -288 SER 158 GLN 162 -289 THR 159 LYS 161 -290 THR 159 GLN 162 -291 ARG 160 GLN 162 -292 ARG 160 VAL 163 -293 LYS 161 VAL 163 -294 LYS 161 GLU 164 -295 GLN 162 GLU 164 -296 GLN 162 GLU 165 -297 VAL 163 GLU 165 -298 VAL 163 ALA 166 -299 GLU 164 ALA 166 -300 GLU 165 GLY 167 -301 ALA 166 ASP 168 -302 ALA 166 LYS 169 -303 GLY 167 LYS 169 -304 ASP 168 LEU 170 -305 LEU 170 ALA 172 -306 LEU 170 ASP 173 -307 LEU 170 ASP 174 -308 PRO 171 ASP 173 -309 PRO 171 ASP 174 -310 PRO 171 LYS 175 -311 ALA 172 ASP 174 -312 ALA 172 LYS 175 -313 ASP 173 LYS 175 -314 ASP 173 THR 176 -315 ASP 174 THR 176 -316 ASP 174 ALA 177 -317 LYS 175 ALA 177 -318 LYS 175 ILE 178 -319 LYS 175 GLU 179 -320 THR 176 ILE 178 -321 THR 176 GLU 179 -322 ALA 177 GLU 179 -323 ALA 177 SER 180 -324 ALA 177 ALA 181 -325 ILE 178 SER 180 -326 ILE 178 ALA 181 -327 ILE 178 LEU 182 -328 GLU 179 ALA 181 -329 GLU 179 LEU 182 -330 SER 180 LEU 182 -331 SER 180 THR 183 -332 ALA 181 THR 183 -333 ALA 181 ALA 184 -334 ALA 181 LEU 185 -335 LEU 182 ALA 184 -336 LEU 182 LEU 185 -337 THR 183 LEU 185 -338 THR 183 GLU 186 -339 ALA 184 GLU 186 -340 ALA 184 THR 187 -341 LEU 185 THR 187 -342 LEU 185 ALA 188 -343 GLU 186 ALA 188 -344 GLU 186 LEU 189 -345 THR 187 LEU 189 -346 THR 187 LYS 190 -347 ALA 188 LYS 190 -348 LEU 189 GLY 191 -349 GLY 191 ASP 193 -350 GLU 192 LYS 194 -351 ASP 193 ALA 195 -352 ASP 193 ALA 196 -353 LYS 194 ALA 196 -354 LYS 194 ILE 197 -355 LYS 194 GLU 198 -356 ALA 195 ILE 197 -357 ALA 195 GLU 198 -358 ALA 196 GLU 198 -359 ALA 196 ALA 199 -360 ILE 197 ALA 199 -361 ILE 197 LYS 200 -362 GLU 198 LYS 200 -363 GLU 198 MET 201 -364 ALA 199 MET 201 -365 ALA 199 GLN 202 -366 LYS 200 GLN 202 -367 LYS 200 GLU 203 -368 MET 201 GLU 203 -369 MET 201 LEU 204 -370 MET 201 ALA 205 -371 GLN 202 LEU 204 -372 GLN 202 ALA 205 -373 GLU 203 ALA 205 -374 GLU 203 GLN 206 -375 LEU 204 GLN 206 -376 LEU 204 VAL 207 -377 ALA 205 VAL 207 -378 ALA 205 SER 208 -379 GLN 206 SER 208 -380 VAL 207 GLN 209 -381 SER 208 LYS 210 -382 SER 208 LEU 211 -383 GLN 209 LEU 211 -384 GLN 209 MET 212 -385 LYS 210 MET 212 -386 LYS 210 GLU 213 -387 LYS 210 ILE 214 -388 LEU 211 GLU 213 -389 LEU 211 ILE 214 -390 LEU 211 ALA 215 -391 MET 212 ILE 214 -392 MET 212 ALA 215 -393 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -214.810099311707 - VDW energy between peptide-group centers: -369.380701665517 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.64572 - 2 VAL 7 ASN 28 -0.61928 - 3 VAL 7 THR 29 -0.66343 - 4 THR 8 LYS 27 -0.33940 - 5 PRO 9 LYS 27 -0.41006 - 6 LEU 10 ALA 26 -0.48325 - 7 LEU 10 GLN 55 -0.64875 - 8 LEU 10 GLY 56 -0.41748 - 9 SER 11 ILE 25 -0.67694 - 10 SER 11 GLN 55 -1.37877 - 11 LEU 12 THR 23 -0.47287 - 12 LEU 12 LEU 24 -0.43813 - 13 LEU 12 LEU 54 -0.46918 - 14 GLY 13 VAL 53 -0.54990 - 15 GLU 15 GLY 19 -0.74618 - 16 GLU 15 VAL 20 -0.80197 - 17 THR 16 GLY 18 -1.61659 - 18 THR 16 LEU 221 -0.30608 - 19 GLY 19 ARG 60 -0.60190 - 20 VAL 20 LYS 59 -0.47992 - 21 VAL 20 ARG 60 -0.69739 - 22 ALA 26 ASN 28 -0.56735 - 23 PRO 32 ILE 91 -0.47564 - 24 THR 33 ASP 90 -0.52181 - 25 LYS 34 THR 88 -0.34152 - 26 LYS 34 PHE 89 -0.40466 - 27 HIS 35 THR 88 -0.49974 - 28 SER 36 VAL 87 -0.66217 - 29 PHE 39 ARG 219 -0.88560 - 30 THR 41 ARG 80 -0.32607 - 31 ALA 42 ARG 80 -0.31403 - 32 GLU 43 ASN 45 -0.60525 - 33 GLU 43 PRO 79 -0.80007 - 34 ASP 44 ALA 78 -0.32206 - 35 SER 47 ASP 73 -0.33832 - 36 SER 47 GLY 74 -0.42341 - 37 ALA 48 LEU 72 -0.58764 - 38 VAL 49 ASN 71 -0.41704 - 39 VAL 49 THR 223 -0.69658 - 40 SER 50 PHE 70 -0.59859 - 41 ILE 51 GLN 69 -0.64585 - 42 HIS 52 GLY 68 -0.77137 - 43 VAL 53 SER 66 -1.21003 - 44 LEU 54 ASN 64 -0.41785 - 45 LEU 54 LYS 65 -0.62290 - 46 ARG 60 ALA 62 -1.07048 - 47 ALA 61 ASP 63 -0.92091 - 48 PRO 79 GLY 81 -0.57623 - 49 ILE 85 ALA 101 -0.56728 - 50 ILE 85 LYS 102 -0.30032 - 51 GLU 86 ALA 101 -0.38871 - 52 PHE 89 HIS 98 -0.50226 - 53 ASP 90 LEU 97 -0.69796 - 54 ILE 91 GLY 95 -0.42536 - 55 ILE 91 ILE 96 -0.43789 - 56 ASP 92 ASP 94 -1.04268 - 57 ILE 96 ILE 114 -0.34254 - 58 LEU 97 THR 113 -0.51301 - 59 HIS 98 ILE 112 -0.54427 - 60 VAL 99 LYS 111 -0.51102 - 61 SER 100 GLU 109 -0.44002 - 62 SER 100 GLN 110 -0.56320 - 63 ALA 101 LYS 108 -0.31325 - 64 ALA 101 GLU 109 -0.38337 - 65 LYS 102 GLY 107 -1.06771 - 66 ASP 103 ASN 105 -0.53738 - 67 LYS 115 SER 117 -0.94613 - 68 LEU 120 GLU 124 -0.44519 - 69 ASN 121 ASP 123 -1.33723 - 70 ASN 121 GLU 124 -0.76429 - 71 GLU 122 GLU 124 -1.64112 - 72 GLU 122 ILE 125 -0.40474 - 73 ASP 123 ILE 125 -0.68653 - 74 GLU 124 GLN 126 -1.09455 - 75 GLU 124 LYS 127 -0.46252 - 76 ILE 125 LYS 127 -1.45493 - 77 ILE 125 MET 128 -0.51460 - 78 GLN 126 MET 128 -1.71715 - 79 GLN 126 VAL 129 -1.04488 - 80 LYS 127 VAL 129 -1.87536 - 81 LYS 127 ARG 130 -0.74168 - 82 MET 128 ARG 130 -0.99521 - 83 MET 128 ASP 131 -0.48863 - 84 VAL 129 ASP 131 -0.93794 - 85 ASP 131 GLU 133 -1.26628 - 86 ASP 131 ALA 134 -0.44158 - 87 ALA 132 ALA 134 -1.02283 - 88 ALA 132 ASN 135 -0.69985 - 89 GLU 133 ASN 135 -1.68444 - 90 ASN 135 GLU 137 -1.10504 - 91 ASN 135 ALA 138 -0.45123 - 92 ALA 136 ALA 138 -1.18288 - 93 ALA 136 ASP 139 -0.68186 - 94 GLU 137 ASP 139 -2.38114 - 95 GLU 137 ARG 140 -0.85434 - 96 ALA 138 ARG 140 -1.36653 - 97 ALA 138 LYS 141 -0.66033 - 98 ASP 139 LYS 141 -1.23956 - 99 ARG 140 PHE 142 -0.50654 -100 ARG 140 GLU 143 -0.32111 -101 LYS 141 GLU 143 -1.26874 -102 LYS 141 GLU 144 -0.40595 -103 PHE 142 GLU 144 -0.94461 -104 PHE 142 LEU 145 -0.47177 -105 GLU 143 LEU 145 -1.84207 -106 GLU 143 VAL 146 -0.54326 -107 GLU 144 VAL 146 -0.83508 -108 GLU 144 GLN 147 -0.39878 -109 LEU 145 GLN 147 -1.11450 -110 VAL 146 THR 148 -0.55481 -111 VAL 146 ARG 149 -0.33556 -112 GLN 147 ARG 149 -1.02418 -113 GLN 147 ASN 150 -0.47589 -114 THR 148 ASN 150 -1.21891 -115 THR 148 GLN 151 -0.41606 -116 ARG 149 GLN 151 -1.91053 -117 ARG 149 GLY 152 -0.63765 -118 ASN 150 GLY 152 -1.02973 -119 ASN 150 ASP 153 -0.33785 -120 GLN 151 ASP 153 -1.08881 -121 GLN 151 HIS 154 -0.54772 -122 GLY 152 HIS 154 -2.17409 -123 GLY 152 LEU 155 -0.76480 -124 ASP 153 LEU 155 -1.22402 -125 ASP 153 LEU 156 -0.50029 -126 HIS 154 LEU 156 -0.90243 -127 HIS 154 HIS 157 -0.43409 -128 LEU 155 HIS 157 -0.86583 -129 LEU 155 SER 158 -0.52342 -130 LEU 156 SER 158 -1.09854 -131 LEU 156 THR 159 -0.55136 -132 HIS 157 THR 159 -0.99113 -133 SER 158 ARG 160 -0.63926 -134 SER 158 LYS 161 -0.41223 -135 THR 159 LYS 161 -1.15242 -136 THR 159 GLN 162 -0.32066 -137 ARG 160 GLN 162 -0.64046 -138 LYS 161 VAL 163 -0.92515 -139 GLN 162 GLU 164 -0.52447 -140 VAL 163 GLU 165 -0.93977 -141 VAL 163 ALA 166 -0.51008 -142 GLU 164 ALA 166 -2.05773 -143 ALA 166 ASP 168 -1.06348 -144 ALA 166 LYS 169 -0.46638 -145 GLY 167 LYS 169 -0.72056 -146 PRO 171 ASP 173 -1.22522 -147 PRO 171 ASP 174 -0.61981 -148 ALA 172 ASP 174 -1.26698 -149 ALA 172 LYS 175 -0.40828 -150 ASP 173 LYS 175 -0.78570 -151 ASP 174 THR 176 -0.78749 -152 LYS 175 ALA 177 -0.71729 -153 LYS 175 ILE 178 -0.35194 -154 THR 176 ILE 178 -0.84584 -155 THR 176 GLU 179 -0.42892 -156 ALA 177 GLU 179 -1.16840 -157 ALA 177 SER 180 -0.60018 -158 ILE 178 SER 180 -1.33873 -159 ILE 178 ALA 181 -0.63684 -160 GLU 179 ALA 181 -1.02462 -161 GLU 179 LEU 182 -0.39634 -162 SER 180 LEU 182 -1.01044 -163 SER 180 THR 183 -0.38703 -164 ALA 181 THR 183 -1.08181 -165 ALA 181 ALA 184 -0.49654 -166 LEU 182 ALA 184 -1.16948 -167 LEU 182 LEU 185 -0.50213 -168 THR 183 LEU 185 -1.14809 -169 THR 183 GLU 186 -0.42049 -170 ALA 184 GLU 186 -1.08102 -171 ALA 184 THR 187 -0.48046 -172 LEU 185 THR 187 -1.14971 -173 LEU 185 ALA 188 -0.45001 -174 GLU 186 ALA 188 -0.96148 -175 GLU 186 LEU 189 -0.35159 -176 THR 187 LEU 189 -1.19595 -177 ALA 188 LYS 190 -0.87315 -178 ASP 193 ALA 195 -1.05915 -179 ASP 193 ALA 196 -0.38064 -180 LYS 194 ALA 196 -1.00368 -181 LYS 194 ILE 197 -0.56071 -182 ALA 195 ILE 197 -1.35931 -183 ALA 195 GLU 198 -0.72723 -184 ALA 196 GLU 198 -1.40880 -185 ALA 196 ALA 199 -0.31401 -186 ILE 197 ALA 199 -0.59777 -187 ILE 197 LYS 200 -0.33049 -188 GLU 198 LYS 200 -1.05709 -189 GLU 198 MET 201 -0.44989 -190 ALA 199 MET 201 -1.25939 -191 ALA 199 GLN 202 -0.66792 -192 LYS 200 GLN 202 -2.13074 -193 LYS 200 GLU 203 -0.59445 -194 MET 201 GLU 203 -0.91827 -195 MET 201 LEU 204 -0.38831 -196 GLN 202 LEU 204 -1.09166 -197 GLN 202 ALA 205 -0.55960 -198 GLU 203 ALA 205 -1.20465 -199 GLU 203 GLN 206 -0.41150 -200 LEU 204 GLN 206 -1.07297 -201 LEU 204 VAL 207 -0.46669 -202 ALA 205 VAL 207 -0.74243 -203 SER 208 LYS 210 -0.81435 -204 SER 208 LEU 211 -0.31707 -205 GLN 209 LEU 211 -0.73526 -206 GLN 209 MET 212 -0.36388 -207 LYS 210 MET 212 -1.41893 -208 LYS 210 GLU 213 -0.53094 -209 LEU 211 GLU 213 -1.26257 -210 LEU 211 ILE 214 -0.63849 -211 MET 212 ILE 214 -1.17476 -212 MET 212 ALA 215 -0.49427 -213 GLU 213 ALA 215 -0.86463 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.64572 - 2 VAL 7 THR 29 -0.66343 - 3 PRO 9 LYS 27 -0.41006 - 4 LEU 10 ALA 26 -0.48325 - 5 LEU 10 GLY 56 -0.41748 - 6 SER 11 ILE 25 -0.67694 - 7 SER 11 GLN 55 -1.37877 - 8 LEU 12 THR 23 -0.47287 - 9 LEU 12 LEU 54 -0.46918 - 10 GLY 13 VAL 53 -0.54990 - 11 GLU 15 VAL 20 -0.80197 - 12 THR 16 GLY 18 -1.61659 - 13 THR 16 LEU 221 -0.30608 - 14 VAL 20 ARG 60 -0.69739 - 15 ALA 26 ASN 28 -0.56735 - 16 PRO 32 ILE 91 -0.47564 - 17 THR 33 ASP 90 -0.52181 - 18 LYS 34 PHE 89 -0.40466 - 19 HIS 35 THR 88 -0.49974 - 20 SER 36 VAL 87 -0.66217 - 21 PHE 39 ARG 219 -0.88560 - 22 THR 41 ARG 80 -0.32607 - 23 GLU 43 ASN 45 -0.60525 - 24 GLU 43 PRO 79 -0.80007 - 25 ASP 44 ALA 78 -0.32206 - 26 SER 47 GLY 74 -0.42341 - 27 ALA 48 LEU 72 -0.58764 - 28 VAL 49 ASN 71 -0.41704 - 29 VAL 49 THR 223 -0.69658 - 30 SER 50 PHE 70 -0.59859 - 31 ILE 51 GLN 69 -0.64585 - 32 HIS 52 GLY 68 -0.77137 - 33 VAL 53 SER 66 -1.21003 - 34 LEU 54 LYS 65 -0.62290 - 35 ARG 60 ALA 62 -1.07048 - 36 ALA 61 ASP 63 -0.92091 - 37 PRO 79 GLY 81 -0.57623 - 38 ILE 85 ALA 101 -0.56728 - 39 PHE 89 HIS 98 -0.50226 - 40 ASP 90 LEU 97 -0.69796 - 41 ILE 91 ILE 96 -0.43789 - 42 ASP 92 ASP 94 -1.04268 - 43 ILE 96 ILE 114 -0.34254 - 44 LEU 97 THR 113 -0.51301 - 45 HIS 98 ILE 112 -0.54427 - 46 VAL 99 LYS 111 -0.51102 - 47 SER 100 GLN 110 -0.56320 - 48 ALA 101 GLU 109 -0.38337 - 49 LYS 102 GLY 107 -1.06771 - 50 ASP 103 ASN 105 -0.53738 - 51 LYS 115 SER 117 -0.94613 - 52 LEU 120 GLU 124 -0.44519 - 53 ASN 121 ASP 123 -1.33723 - 54 ASN 121 GLU 124 -0.76429 - 55 GLU 122 GLU 124 -1.64112 - 56 GLU 122 ILE 125 -0.40474 - 57 ASP 123 ILE 125 -0.68653 - 58 GLU 124 GLN 126 -1.09455 - 59 GLU 124 LYS 127 -0.46252 - 60 ILE 125 LYS 127 -1.45493 - 61 ILE 125 MET 128 -0.51460 - 62 GLN 126 MET 128 -1.71715 - 63 GLN 126 VAL 129 -1.04488 - 64 LYS 127 VAL 129 -1.87536 - 65 LYS 127 ARG 130 -0.74168 - 66 MET 128 ARG 130 -0.99521 - 67 MET 128 ASP 131 -0.48863 - 68 VAL 129 ASP 131 -0.93794 - 69 ASP 131 GLU 133 -1.26628 - 70 ASP 131 ALA 134 -0.44158 - 71 ALA 132 ALA 134 -1.02283 - 72 ALA 132 ASN 135 -0.69985 - 73 GLU 133 ASN 135 -1.68444 - 74 ASN 135 GLU 137 -1.10504 - 75 ASN 135 ALA 138 -0.45123 - 76 ALA 136 ALA 138 -1.18288 - 77 ALA 136 ASP 139 -0.68186 - 78 GLU 137 ASP 139 -2.38114 - 79 GLU 137 ARG 140 -0.85434 - 80 ALA 138 ARG 140 -1.36653 - 81 ALA 138 LYS 141 -0.66033 - 82 ASP 139 LYS 141 -1.23956 - 83 ARG 140 PHE 142 -0.50654 - 84 ARG 140 GLU 143 -0.32111 - 85 LYS 141 GLU 143 -1.26874 - 86 LYS 141 GLU 144 -0.40595 - 87 PHE 142 GLU 144 -0.94461 - 88 PHE 142 LEU 145 -0.47177 - 89 GLU 143 LEU 145 -1.84207 - 90 GLU 143 VAL 146 -0.54326 - 91 GLU 144 VAL 146 -0.83508 - 92 GLU 144 GLN 147 -0.39878 - 93 LEU 145 GLN 147 -1.11450 - 94 VAL 146 THR 148 -0.55481 - 95 VAL 146 ARG 149 -0.33556 - 96 GLN 147 ARG 149 -1.02418 - 97 GLN 147 ASN 150 -0.47589 - 98 THR 148 ASN 150 -1.21891 - 99 THR 148 GLN 151 -0.41606 -100 ARG 149 GLN 151 -1.91053 -101 ARG 149 GLY 152 -0.63765 -102 ASN 150 GLY 152 -1.02973 -103 ASN 150 ASP 153 -0.33785 -104 GLN 151 ASP 153 -1.08881 -105 GLN 151 HIS 154 -0.54772 -106 GLY 152 HIS 154 -2.17409 -107 GLY 152 LEU 155 -0.76480 -108 ASP 153 LEU 155 -1.22402 -109 ASP 153 LEU 156 -0.50029 -110 HIS 154 LEU 156 -0.90243 -111 HIS 154 HIS 157 -0.43409 -112 LEU 155 HIS 157 -0.86583 -113 LEU 155 SER 158 -0.52342 -114 LEU 156 SER 158 -1.09854 -115 LEU 156 THR 159 -0.55136 -116 HIS 157 THR 159 -0.99113 -117 SER 158 ARG 160 -0.63926 -118 SER 158 LYS 161 -0.41223 -119 THR 159 LYS 161 -1.15242 -120 THR 159 GLN 162 -0.32066 -121 ARG 160 GLN 162 -0.64046 -122 LYS 161 VAL 163 -0.92515 -123 GLN 162 GLU 164 -0.52447 -124 VAL 163 GLU 165 -0.93977 -125 VAL 163 ALA 166 -0.51008 -126 GLU 164 ALA 166 -2.05773 -127 ALA 166 ASP 168 -1.06348 -128 ALA 166 LYS 169 -0.46638 -129 GLY 167 LYS 169 -0.72056 -130 PRO 171 ASP 173 -1.22522 -131 PRO 171 ASP 174 -0.61981 -132 ALA 172 ASP 174 -1.26698 -133 ALA 172 LYS 175 -0.40828 -134 ASP 173 LYS 175 -0.78570 -135 ASP 174 THR 176 -0.78749 -136 LYS 175 ALA 177 -0.71729 -137 LYS 175 ILE 178 -0.35194 -138 THR 176 ILE 178 -0.84584 -139 THR 176 GLU 179 -0.42892 -140 ALA 177 GLU 179 -1.16840 -141 ALA 177 SER 180 -0.60018 -142 ILE 178 SER 180 -1.33873 -143 ILE 178 ALA 181 -0.63684 -144 GLU 179 ALA 181 -1.02462 -145 GLU 179 LEU 182 -0.39634 -146 SER 180 LEU 182 -1.01044 -147 SER 180 THR 183 -0.38703 -148 ALA 181 THR 183 -1.08181 -149 ALA 181 ALA 184 -0.49654 -150 LEU 182 ALA 184 -1.16948 -151 LEU 182 LEU 185 -0.50213 -152 THR 183 LEU 185 -1.14809 -153 THR 183 GLU 186 -0.42049 -154 ALA 184 GLU 186 -1.08102 -155 ALA 184 THR 187 -0.48046 -156 LEU 185 THR 187 -1.14971 -157 LEU 185 ALA 188 -0.45001 -158 GLU 186 ALA 188 -0.96148 -159 GLU 186 LEU 189 -0.35159 -160 THR 187 LEU 189 -1.19595 -161 ALA 188 LYS 190 -0.87315 -162 ASP 193 ALA 195 -1.05915 -163 ASP 193 ALA 196 -0.38064 -164 LYS 194 ALA 196 -1.00368 -165 LYS 194 ILE 197 -0.56071 -166 ALA 195 ILE 197 -1.35931 -167 ALA 195 GLU 198 -0.72723 -168 ALA 196 GLU 198 -1.40880 -169 ALA 196 ALA 199 -0.31401 -170 ILE 197 ALA 199 -0.59777 -171 ILE 197 LYS 200 -0.33049 -172 GLU 198 LYS 200 -1.05709 -173 GLU 198 MET 201 -0.44989 -174 ALA 199 MET 201 -1.25939 -175 ALA 199 GLN 202 -0.66792 -176 LYS 200 GLN 202 -2.13074 -177 LYS 200 GLU 203 -0.59445 -178 MET 201 GLU 203 -0.91827 -179 MET 201 LEU 204 -0.38831 -180 GLN 202 LEU 204 -1.09166 -181 GLN 202 ALA 205 -0.55960 -182 GLU 203 ALA 205 -1.20465 -183 GLU 203 GLN 206 -0.41150 -184 LEU 204 GLN 206 -1.07297 -185 LEU 204 VAL 207 -0.46669 -186 ALA 205 VAL 207 -0.74243 -187 SER 208 LYS 210 -0.81435 -188 SER 208 LEU 211 -0.31707 -189 GLN 209 LEU 211 -0.73526 -190 GLN 209 MET 212 -0.36388 -191 LYS 210 MET 212 -1.41893 -192 LYS 210 GLU 213 -0.53094 -193 LEU 211 GLU 213 -1.26257 -194 LEU 211 ILE 214 -0.63849 -195 MET 212 ILE 214 -1.17476 -196 MET 212 ALA 215 -0.49427 -197 GLU 213 ALA 215 -0.86463 -Helix 1 123 132 -Helix 2 135 142 -Helix 3 145 160 -Helix 4 174 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 47 52 72 67 -antiparallel beta 5 88 91 98 95 -antiparallel beta 6 95 101 114 108 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 32 37 92 87 - beta 48 53 73 68 - beta 89 92 99 96 - beta 96 102 115 109 - helix 124 133 - helix 136 143 - helix 146 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.427087908557888 1 - roznica 0.424248368848250 1 - roznica 0.421475824284827 1 - roznica 0.418771146892660 1 - roznica 0.416135271196682 1 - roznica 0.413569155330648 1 - roznica 0.411073743071596 1 - roznica 0.408649927334959 1 - roznica 0.406298515183154 1 - roznica 0.404020194643201 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 LEU 5 THR 30 - 3 ASP 6 THR 29 - 4 ASP 6 THR 30 - 5 VAL 7 PRO 9 - 6 VAL 7 LYS 27 - 7 VAL 7 ASN 28 - 8 VAL 7 THR 29 - 9 VAL 7 THR 30 - 10 THR 8 LEU 10 - 11 THR 8 LYS 27 - 12 THR 8 ASN 28 - 13 PRO 9 LYS 27 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 220 - 47 GLU 15 LEU 221 - 48 THR 16 GLY 18 - 49 THR 16 GLY 19 - 50 THR 16 LEU 220 - 51 THR 16 LEU 221 - 52 MET 17 GLY 19 - 53 GLY 19 LYS 59 - 54 GLY 19 ARG 60 - 55 GLY 19 ALA 61 - 56 VAL 20 LYS 59 - 57 VAL 20 ARG 60 - 58 THR 23 ILE 25 - 59 ALA 26 ASN 28 - 60 LYS 27 THR 29 - 61 THR 30 PRO 32 - 62 ILE 31 ILE 91 - 63 ILE 31 ASP 92 - 64 PRO 32 ASP 90 - 65 PRO 32 ILE 91 - 66 PRO 32 ASP 92 - 67 THR 33 PHE 89 - 68 THR 33 ASP 90 - 69 LYS 34 THR 88 - 70 LYS 34 PHE 89 - 71 HIS 35 VAL 87 - 72 HIS 35 THR 88 - 73 SER 36 GLU 86 - 74 SER 36 VAL 87 - 75 GLN 37 GLU 86 - 76 VAL 38 ASN 218 - 77 VAL 38 ARG 219 - 78 PHE 39 PRO 83 - 79 PHE 39 GLN 84 - 80 PHE 39 ASN 218 - 81 PHE 39 ARG 219 - 82 PHE 39 LEU 220 - 83 SER 40 ARG 80 - 84 SER 40 GLY 81 - 85 SER 40 MET 82 - 86 SER 40 PRO 83 - 87 SER 40 ARG 219 - 88 SER 40 LEU 220 - 89 THR 41 GLU 43 - 90 THR 41 ARG 80 - 91 THR 41 LEU 220 - 92 THR 41 LEU 221 - 93 ALA 42 ARG 80 - 94 GLU 43 ASN 45 - 95 GLU 43 PRO 79 - 96 GLU 43 ARG 80 - 97 ASP 44 GLN 46 - 98 ASP 44 PRO 77 - 99 ASP 44 ALA 78 -100 ASP 44 PRO 79 -101 ASN 45 SER 47 -102 ASN 45 PRO 77 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 SER 47 ILE 75 -106 ALA 48 ASN 71 -107 ALA 48 LEU 72 -108 ALA 48 ASP 73 -109 ALA 48 THR 223 -110 VAL 49 PHE 70 -111 VAL 49 ASN 71 -112 VAL 49 LEU 72 -113 VAL 49 LEU 222 -114 VAL 49 THR 223 -115 SER 50 GLN 69 -116 SER 50 PHE 70 -117 SER 50 ASN 71 -118 ILE 51 GLY 68 -119 ILE 51 GLN 69 -120 HIS 52 SER 66 -121 HIS 52 LEU 67 -122 HIS 52 GLY 68 -123 HIS 52 GLN 69 -124 VAL 53 LYS 65 -125 VAL 53 SER 66 -126 VAL 53 LEU 67 -127 LEU 54 ASN 64 -128 LEU 54 LYS 65 -129 LEU 54 SER 66 -130 GLN 55 ASN 64 -131 ARG 58 ARG 60 -132 LYS 59 ALA 61 -133 ARG 60 ALA 62 -134 ARG 60 ASP 63 -135 ALA 61 ASP 63 -136 ALA 62 ASN 64 -137 LYS 65 LEU 67 -138 SER 66 GLY 68 -139 LEU 72 GLY 74 -140 ILE 75 PRO 77 -141 ALA 78 ARG 80 -142 PRO 79 GLY 81 -143 ARG 80 MET 82 -144 GLY 81 PRO 83 -145 PRO 83 ILE 85 -146 GLN 84 GLU 86 -147 GLN 84 LYS 102 -148 ILE 85 ALA 101 -149 ILE 85 LYS 102 -150 GLU 86 SER 100 -151 GLU 86 ALA 101 -152 VAL 87 SER 100 -153 THR 88 HIS 98 -154 THR 88 VAL 99 -155 PHE 89 LEU 97 -156 PHE 89 HIS 98 -157 ASP 90 ILE 96 -158 ASP 90 LEU 97 -159 ILE 91 ALA 93 -160 ILE 91 ASP 94 -161 ILE 91 GLY 95 -162 ILE 91 ILE 96 -163 ILE 91 LEU 97 -164 ASP 92 ASP 94 -165 ASP 92 GLY 95 -166 ALA 93 GLY 95 -167 ASP 94 ILE 96 -168 GLY 95 LYS 115 -169 ILE 96 THR 113 -170 ILE 96 ILE 114 -171 ILE 96 LYS 115 -172 LEU 97 ILE 112 -173 LEU 97 THR 113 -174 HIS 98 LYS 111 -175 HIS 98 ILE 112 -176 HIS 98 THR 113 -177 VAL 99 GLN 110 -178 VAL 99 LYS 111 -179 SER 100 GLU 109 -180 SER 100 GLN 110 -181 ALA 101 LYS 108 -182 ALA 101 GLU 109 -183 LYS 102 LYS 104 -184 LYS 102 ASN 105 -185 LYS 102 SER 106 -186 LYS 102 GLY 107 -187 LYS 102 LYS 108 -188 ASP 103 ASN 105 -189 ASP 103 SER 106 -190 LYS 104 SER 106 -191 ASN 105 GLY 107 -192 SER 106 LYS 108 -193 ILE 114 ALA 116 -194 ILE 114 SER 117 -195 LYS 115 SER 117 -196 ALA 116 SER 118 -197 LEU 120 GLU 122 -198 LEU 120 ASP 123 -199 LEU 120 GLU 124 -200 ASN 121 ASP 123 -201 ASN 121 GLU 124 -202 GLU 122 GLU 124 -203 GLU 122 ILE 125 -204 ASP 123 ILE 125 -205 ASP 123 GLN 126 -206 GLU 124 GLN 126 -207 GLU 124 LYS 127 -208 ILE 125 LYS 127 -209 ILE 125 MET 128 -210 ILE 125 VAL 129 -211 GLN 126 MET 128 -212 GLN 126 VAL 129 -213 GLN 126 ARG 130 -214 LYS 127 VAL 129 -215 LYS 127 ARG 130 -216 LYS 127 ASP 131 -217 MET 128 ARG 130 -218 MET 128 ASP 131 -219 VAL 129 ASP 131 -220 VAL 129 ALA 132 -221 ARG 130 ALA 132 -222 ARG 130 GLU 133 -223 ASP 131 GLU 133 -224 ASP 131 ALA 134 -225 ASP 131 ASN 135 -226 ALA 132 ALA 134 -227 ALA 132 ASN 135 -228 GLU 133 ASN 135 -229 ALA 134 ALA 136 -230 ASN 135 GLU 137 -231 ASN 135 ALA 138 -232 ALA 136 ALA 138 -233 ALA 136 ASP 139 -234 ALA 136 ARG 140 -235 GLU 137 ASP 139 -236 GLU 137 ARG 140 -237 GLU 137 LYS 141 -238 ALA 138 ARG 140 -239 ALA 138 LYS 141 -240 ALA 138 PHE 142 -241 ASP 139 LYS 141 -242 ASP 139 PHE 142 -243 ARG 140 PHE 142 -244 ARG 140 GLU 143 -245 LYS 141 GLU 143 -246 LYS 141 GLU 144 -247 PHE 142 GLU 144 -248 PHE 142 LEU 145 -249 GLU 143 LEU 145 -250 GLU 143 VAL 146 -251 GLU 143 GLN 147 -252 GLU 144 VAL 146 -253 GLU 144 GLN 147 -254 LEU 145 GLN 147 -255 LEU 145 THR 148 -256 VAL 146 THR 148 -257 VAL 146 ARG 149 -258 VAL 146 ASN 150 -259 GLN 147 ARG 149 -260 GLN 147 ASN 150 -261 THR 148 ASN 150 -262 THR 148 GLN 151 -263 ARG 149 GLN 151 -264 ARG 149 GLY 152 -265 ASN 150 GLY 152 -266 ASN 150 ASP 153 -267 GLN 151 ASP 153 -268 GLN 151 HIS 154 -269 GLN 151 LEU 155 -270 GLY 152 HIS 154 -271 GLY 152 LEU 155 -272 GLY 152 LEU 156 -273 ASP 153 LEU 155 -274 ASP 153 LEU 156 -275 ASP 153 HIS 157 -276 HIS 154 LEU 156 -277 HIS 154 HIS 157 -278 HIS 154 SER 158 -279 LEU 155 HIS 157 -280 LEU 155 SER 158 -281 LEU 155 THR 159 -282 LEU 156 SER 158 -283 LEU 156 THR 159 -284 HIS 157 THR 159 -285 HIS 157 ARG 160 -286 SER 158 ARG 160 -287 SER 158 LYS 161 -288 SER 158 GLN 162 -289 THR 159 LYS 161 -290 THR 159 GLN 162 -291 ARG 160 GLN 162 -292 ARG 160 VAL 163 -293 LYS 161 VAL 163 -294 LYS 161 GLU 164 -295 GLN 162 GLU 164 -296 GLN 162 GLU 165 -297 VAL 163 GLU 165 -298 VAL 163 ALA 166 -299 GLU 164 ALA 166 -300 GLU 165 GLY 167 -301 ALA 166 ASP 168 -302 ALA 166 LYS 169 -303 GLY 167 LYS 169 -304 ASP 168 LEU 170 -305 LEU 170 ALA 172 -306 LEU 170 ASP 173 -307 LEU 170 ASP 174 -308 PRO 171 ASP 173 -309 PRO 171 ASP 174 -310 PRO 171 LYS 175 -311 ALA 172 ASP 174 -312 ALA 172 LYS 175 -313 ASP 173 LYS 175 -314 ASP 173 THR 176 -315 ASP 174 THR 176 -316 ASP 174 ALA 177 -317 LYS 175 ALA 177 -318 LYS 175 ILE 178 -319 THR 176 ILE 178 -320 THR 176 GLU 179 -321 ALA 177 GLU 179 -322 ALA 177 SER 180 -323 ALA 177 ALA 181 -324 ILE 178 SER 180 -325 ILE 178 ALA 181 -326 ILE 178 LEU 182 -327 GLU 179 ALA 181 -328 GLU 179 LEU 182 -329 SER 180 LEU 182 -330 SER 180 THR 183 -331 ALA 181 THR 183 -332 ALA 181 ALA 184 -333 ALA 181 LEU 185 -334 LEU 182 ALA 184 -335 LEU 182 LEU 185 -336 THR 183 LEU 185 -337 THR 183 GLU 186 -338 ALA 184 GLU 186 -339 ALA 184 THR 187 -340 LEU 185 THR 187 -341 LEU 185 ALA 188 -342 GLU 186 ALA 188 -343 GLU 186 LEU 189 -344 THR 187 LEU 189 -345 THR 187 LYS 190 -346 ALA 188 LYS 190 -347 LEU 189 GLY 191 -348 GLY 191 ASP 193 -349 GLU 192 LYS 194 -350 ASP 193 ALA 195 -351 ASP 193 ALA 196 -352 LYS 194 ALA 196 -353 LYS 194 ILE 197 -354 LYS 194 GLU 198 -355 ALA 195 ILE 197 -356 ALA 195 GLU 198 -357 ALA 196 GLU 198 -358 ALA 196 ALA 199 -359 ILE 197 ALA 199 -360 ILE 197 LYS 200 -361 GLU 198 LYS 200 -362 GLU 198 MET 201 -363 ALA 199 MET 201 -364 ALA 199 GLN 202 -365 LYS 200 GLN 202 -366 LYS 200 GLU 203 -367 MET 201 GLU 203 -368 MET 201 LEU 204 -369 MET 201 ALA 205 -370 GLN 202 LEU 204 -371 GLN 202 ALA 205 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 ALA 205 SER 208 -378 GLN 206 SER 208 -379 VAL 207 GLN 209 -380 SER 208 LYS 210 -381 SER 208 LEU 211 -382 GLN 209 LEU 211 -383 GLN 209 MET 212 -384 LYS 210 MET 212 -385 LYS 210 GLU 213 -386 LYS 210 ILE 214 -387 LEU 211 GLU 213 -388 LEU 211 ILE 214 -389 LEU 211 ALA 215 -390 MET 212 ILE 214 -391 MET 212 ALA 215 -392 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.640946850285 - VDW energy between peptide-group centers: -386.775169865741 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.63045 - 2 VAL 7 ASN 28 -0.63399 - 3 VAL 7 THR 29 -0.65865 - 4 THR 8 LYS 27 -0.34598 - 5 PRO 9 LYS 27 -0.42023 - 6 LEU 10 ALA 26 -0.47831 - 7 LEU 10 GLN 55 -0.62142 - 8 LEU 10 GLY 56 -0.39093 - 9 SER 11 ILE 25 -0.68895 - 10 SER 11 GLN 55 -1.25880 - 11 LEU 12 THR 23 -0.47756 - 12 LEU 12 LEU 24 -0.45348 - 13 LEU 12 LEU 54 -0.48392 - 14 GLY 13 VAL 53 -0.55119 - 15 GLU 15 GLY 19 -0.80123 - 16 GLU 15 VAL 20 -0.79170 - 17 THR 16 GLY 18 -1.49025 - 18 THR 16 LEU 221 -0.31809 - 19 GLY 19 ARG 60 -0.61005 - 20 VAL 20 LYS 59 -0.46812 - 21 VAL 20 ARG 60 -0.69199 - 22 ALA 26 ASN 28 -0.54826 - 23 PRO 32 ILE 91 -0.48210 - 24 THR 33 ASP 90 -0.51423 - 25 LYS 34 THR 88 -0.32956 - 26 LYS 34 PHE 89 -0.41696 - 27 HIS 35 THR 88 -0.51102 - 28 SER 36 VAL 87 -0.61582 - 29 PHE 39 ARG 219 -0.89567 - 30 THR 41 ARG 80 -0.32649 - 31 GLU 43 ASN 45 -0.64988 - 32 GLU 43 PRO 79 -0.63742 - 33 ASP 44 ALA 78 -0.32254 - 34 SER 47 ASP 73 -0.33677 - 35 SER 47 GLY 74 -0.40366 - 36 ALA 48 LEU 72 -0.52107 - 37 VAL 49 ASN 71 -0.39261 - 38 VAL 49 THR 223 -0.69194 - 39 SER 50 PHE 70 -0.65083 - 40 ILE 51 GLN 69 -0.67033 - 41 HIS 52 GLY 68 -0.75330 - 42 VAL 53 SER 66 -1.19036 - 43 LEU 54 ASN 64 -0.41832 - 44 LEU 54 LYS 65 -0.61357 - 45 ARG 60 ALA 62 -1.05449 - 46 ALA 61 ASP 63 -0.90873 - 47 PRO 79 GLY 81 -0.56932 - 48 ILE 85 ALA 101 -0.56904 - 49 GLU 86 ALA 101 -0.34582 - 50 PHE 89 HIS 98 -0.48360 - 51 ASP 90 LEU 97 -0.71121 - 52 ILE 91 GLY 95 -0.42596 - 53 ILE 91 ILE 96 -0.43261 - 54 ASP 92 ASP 94 -1.00075 - 55 ILE 96 ILE 114 -0.34566 - 56 LEU 97 THR 113 -0.51645 - 57 HIS 98 ILE 112 -0.54005 - 58 VAL 99 LYS 111 -0.48676 - 59 SER 100 GLU 109 -0.44744 - 60 SER 100 GLN 110 -0.54888 - 61 ALA 101 LYS 108 -0.35824 - 62 ALA 101 GLU 109 -0.34921 - 63 LYS 102 GLY 107 -1.05700 - 64 ASP 103 ASN 105 -0.53485 - 65 LYS 115 SER 117 -0.93469 - 66 LEU 120 GLU 124 -0.42508 - 67 ASN 121 ASP 123 -1.25714 - 68 ASN 121 GLU 124 -0.64262 - 69 GLU 122 GLU 124 -1.34070 - 70 GLU 122 ILE 125 -0.40961 - 71 ASP 123 ILE 125 -0.80538 - 72 ASP 123 GLN 126 -0.33405 - 73 GLU 124 GLN 126 -1.21372 - 74 GLU 124 LYS 127 -0.46452 - 75 ILE 125 LYS 127 -1.27594 - 76 ILE 125 MET 128 -0.48179 - 77 GLN 126 MET 128 -1.48684 - 78 GLN 126 VAL 129 -0.91737 - 79 LYS 127 VAL 129 -1.91478 - 80 LYS 127 ARG 130 -0.75036 - 81 MET 128 ARG 130 -1.01607 - 82 MET 128 ASP 131 -0.48978 - 83 VAL 129 ASP 131 -0.89836 - 84 ASP 131 GLU 133 -1.31803 - 85 ASP 131 ALA 134 -0.44900 - 86 ALA 132 ALA 134 -1.00688 - 87 ALA 132 ASN 135 -0.62281 - 88 GLU 133 ASN 135 -1.36532 - 89 ASN 135 GLU 137 -1.16226 - 90 ASN 135 ALA 138 -0.47165 - 91 ALA 136 ALA 138 -1.14669 - 92 ALA 136 ASP 139 -0.63671 - 93 GLU 137 ASP 139 -1.99528 - 94 GLU 137 ARG 140 -0.75602 - 95 ALA 138 ARG 140 -1.36379 - 96 ALA 138 LYS 141 -0.63962 - 97 ASP 139 LYS 141 -1.22645 - 98 ASP 139 PHE 142 -0.34018 - 99 ARG 140 PHE 142 -0.58228 -100 ARG 140 GLU 143 -0.35465 -101 LYS 141 GLU 143 -1.29918 -102 LYS 141 GLU 144 -0.40050 -103 PHE 142 GLU 144 -0.90984 -104 PHE 142 LEU 145 -0.44041 -105 GLU 143 LEU 145 -1.56328 -106 GLU 143 VAL 146 -0.49646 -107 GLU 144 VAL 146 -0.88790 -108 GLU 144 GLN 147 -0.39869 -109 LEU 145 GLN 147 -1.06146 -110 VAL 146 THR 148 -0.63332 -111 VAL 146 ARG 149 -0.37105 -112 GLN 147 ARG 149 -1.04142 -113 GLN 147 ASN 150 -0.47104 -114 THR 148 ASN 150 -1.15694 -115 THR 148 GLN 151 -0.38546 -116 ARG 149 GLN 151 -1.49523 -117 ARG 149 GLY 152 -0.55473 -118 ASN 150 GLY 152 -1.03103 -119 ASN 150 ASP 153 -0.34913 -120 GLN 151 ASP 153 -1.14273 -121 GLN 151 HIS 154 -0.58088 -122 GLY 152 HIS 154 -2.14928 -123 GLY 152 LEU 155 -0.77652 -124 ASP 153 LEU 155 -1.21365 -125 ASP 153 LEU 156 -0.50092 -126 HIS 154 LEU 156 -0.91659 -127 HIS 154 HIS 157 -0.43844 -128 LEU 155 HIS 157 -0.86095 -129 LEU 155 SER 158 -0.51540 -130 LEU 156 SER 158 -1.05864 -131 LEU 156 THR 159 -0.53069 -132 HIS 157 THR 159 -1.00155 -133 SER 158 ARG 160 -0.70846 -134 SER 158 LYS 161 -0.43790 -135 THR 159 LYS 161 -1.18083 -136 THR 159 GLN 162 -0.31440 -137 ARG 160 GLN 162 -0.63832 -138 LYS 161 VAL 163 -0.93418 -139 GLN 162 GLU 164 -0.63188 -140 VAL 163 GLU 165 -1.01289 -141 VAL 163 ALA 166 -0.49858 -142 GLU 164 ALA 166 -1.64419 -143 ALA 166 ASP 168 -1.07014 -144 ALA 166 LYS 169 -0.46276 -145 GLY 167 LYS 169 -0.69802 -146 PRO 171 ASP 173 -1.20831 -147 PRO 171 ASP 174 -0.61956 -148 ALA 172 ASP 174 -1.27135 -149 ALA 172 LYS 175 -0.41886 -150 ASP 173 LYS 175 -0.79901 -151 ASP 174 THR 176 -0.75171 -152 LYS 175 ALA 177 -0.73462 -153 LYS 175 ILE 178 -0.35487 -154 THR 176 ILE 178 -0.84129 -155 THR 176 GLU 179 -0.41806 -156 ALA 177 GLU 179 -1.13693 -157 ALA 177 SER 180 -0.59020 -158 ILE 178 SER 180 -1.31722 -159 ILE 178 ALA 181 -0.63487 -160 GLU 179 ALA 181 -1.05035 -161 GLU 179 LEU 182 -0.40333 -162 SER 180 LEU 182 -0.99315 -163 SER 180 THR 183 -0.38718 -164 ALA 181 THR 183 -1.05745 -165 ALA 181 ALA 184 -0.49484 -166 LEU 182 ALA 184 -1.17647 -167 LEU 182 LEU 185 -0.50460 -168 THR 183 LEU 185 -1.13739 -169 THR 183 GLU 186 -0.41615 -170 ALA 184 GLU 186 -1.05929 -171 ALA 184 THR 187 -0.47797 -172 LEU 185 THR 187 -1.14907 -173 LEU 185 ALA 188 -0.46070 -174 GLU 186 ALA 188 -0.99495 -175 GLU 186 LEU 189 -0.35353 -176 THR 187 LEU 189 -1.16877 -177 ALA 188 LYS 190 -0.84878 -178 ASP 193 ALA 195 -1.06415 -179 ASP 193 ALA 196 -0.38845 -180 LYS 194 ALA 196 -1.04371 -181 LYS 194 ILE 197 -0.56351 -182 ALA 195 ILE 197 -1.31889 -183 ALA 195 GLU 198 -0.70032 -184 ALA 196 GLU 198 -1.38240 -185 ALA 196 ALA 199 -0.32200 -186 ILE 197 ALA 199 -0.62073 -187 ILE 197 LYS 200 -0.35115 -188 GLU 198 LYS 200 -1.13280 -189 GLU 198 MET 201 -0.46371 -190 ALA 199 MET 201 -1.20096 -191 ALA 199 GLN 202 -0.64035 -192 LYS 200 GLN 202 -2.02159 -193 LYS 200 GLU 203 -0.56957 -194 MET 201 GLU 203 -0.90659 -195 MET 201 LEU 204 -0.39521 -196 GLN 202 LEU 204 -1.12547 -197 GLN 202 ALA 205 -0.56889 -198 GLU 203 ALA 205 -1.18846 -199 GLU 203 GLN 206 -0.40395 -200 LEU 204 GLN 206 -1.03104 -201 LEU 204 VAL 207 -0.45829 -202 ALA 205 VAL 207 -0.74384 -203 SER 208 LYS 210 -0.81792 -204 SER 208 LEU 211 -0.32677 -205 GLN 209 LEU 211 -0.75272 -206 GLN 209 MET 212 -0.36679 -207 LYS 210 MET 212 -1.38286 -208 LYS 210 GLU 213 -0.52003 -209 LEU 211 GLU 213 -1.23850 -210 LEU 211 ILE 214 -0.62367 -211 MET 212 ILE 214 -1.15544 -212 MET 212 ALA 215 -0.50161 -213 GLU 213 ALA 215 -0.89979 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.63045 - 2 VAL 7 THR 29 -0.65865 - 3 PRO 9 LYS 27 -0.42023 - 4 LEU 10 ALA 26 -0.47831 - 5 LEU 10 GLY 56 -0.39093 - 6 SER 11 ILE 25 -0.68895 - 7 SER 11 GLN 55 -1.25880 - 8 LEU 12 THR 23 -0.47756 - 9 LEU 12 LEU 54 -0.48392 - 10 GLY 13 VAL 53 -0.55119 - 11 GLU 15 GLY 19 -0.80123 - 12 THR 16 GLY 18 -1.49025 - 13 THR 16 LEU 221 -0.31809 - 14 VAL 20 ARG 60 -0.69199 - 15 ALA 26 ASN 28 -0.54826 - 16 PRO 32 ILE 91 -0.48210 - 17 THR 33 ASP 90 -0.51423 - 18 LYS 34 PHE 89 -0.41696 - 19 HIS 35 THR 88 -0.51102 - 20 SER 36 VAL 87 -0.61582 - 21 PHE 39 ARG 219 -0.89567 - 22 THR 41 ARG 80 -0.32649 - 23 GLU 43 ASN 45 -0.64988 - 24 GLU 43 PRO 79 -0.63742 - 25 ASP 44 ALA 78 -0.32254 - 26 SER 47 GLY 74 -0.40366 - 27 ALA 48 LEU 72 -0.52107 - 28 VAL 49 ASN 71 -0.39261 - 29 VAL 49 THR 223 -0.69194 - 30 SER 50 PHE 70 -0.65083 - 31 ILE 51 GLN 69 -0.67033 - 32 HIS 52 GLY 68 -0.75330 - 33 VAL 53 SER 66 -1.19036 - 34 LEU 54 LYS 65 -0.61357 - 35 ARG 60 ALA 62 -1.05449 - 36 ALA 61 ASP 63 -0.90873 - 37 PRO 79 GLY 81 -0.56932 - 38 ILE 85 ALA 101 -0.56904 - 39 PHE 89 HIS 98 -0.48360 - 40 ASP 90 LEU 97 -0.71121 - 41 ILE 91 ILE 96 -0.43261 - 42 ASP 92 ASP 94 -1.00075 - 43 ILE 96 ILE 114 -0.34566 - 44 LEU 97 THR 113 -0.51645 - 45 HIS 98 ILE 112 -0.54005 - 46 VAL 99 LYS 111 -0.48676 - 47 SER 100 GLN 110 -0.54888 - 48 ALA 101 LYS 108 -0.35824 - 49 LYS 102 GLY 107 -1.05700 - 50 ASP 103 ASN 105 -0.53485 - 51 LYS 115 SER 117 -0.93469 - 52 LEU 120 GLU 124 -0.42508 - 53 ASN 121 ASP 123 -1.25714 - 54 ASN 121 GLU 124 -0.64262 - 55 GLU 122 GLU 124 -1.34070 - 56 GLU 122 ILE 125 -0.40961 - 57 ASP 123 ILE 125 -0.80538 - 58 ASP 123 GLN 126 -0.33405 - 59 GLU 124 GLN 126 -1.21372 - 60 GLU 124 LYS 127 -0.46452 - 61 ILE 125 LYS 127 -1.27594 - 62 ILE 125 MET 128 -0.48179 - 63 GLN 126 MET 128 -1.48684 - 64 GLN 126 VAL 129 -0.91737 - 65 LYS 127 VAL 129 -1.91478 - 66 LYS 127 ARG 130 -0.75036 - 67 MET 128 ARG 130 -1.01607 - 68 MET 128 ASP 131 -0.48978 - 69 VAL 129 ASP 131 -0.89836 - 70 ASP 131 GLU 133 -1.31803 - 71 ASP 131 ALA 134 -0.44900 - 72 ALA 132 ALA 134 -1.00688 - 73 ALA 132 ASN 135 -0.62281 - 74 GLU 133 ASN 135 -1.36532 - 75 ASN 135 GLU 137 -1.16226 - 76 ASN 135 ALA 138 -0.47165 - 77 ALA 136 ALA 138 -1.14669 - 78 ALA 136 ASP 139 -0.63671 - 79 GLU 137 ASP 139 -1.99528 - 80 GLU 137 ARG 140 -0.75602 - 81 ALA 138 ARG 140 -1.36379 - 82 ALA 138 LYS 141 -0.63962 - 83 ASP 139 LYS 141 -1.22645 - 84 ASP 139 PHE 142 -0.34018 - 85 ARG 140 PHE 142 -0.58228 - 86 ARG 140 GLU 143 -0.35465 - 87 LYS 141 GLU 143 -1.29918 - 88 LYS 141 GLU 144 -0.40050 - 89 PHE 142 GLU 144 -0.90984 - 90 PHE 142 LEU 145 -0.44041 - 91 GLU 143 LEU 145 -1.56328 - 92 GLU 143 VAL 146 -0.49646 - 93 GLU 144 VAL 146 -0.88790 - 94 GLU 144 GLN 147 -0.39869 - 95 LEU 145 GLN 147 -1.06146 - 96 VAL 146 THR 148 -0.63332 - 97 VAL 146 ARG 149 -0.37105 - 98 GLN 147 ARG 149 -1.04142 - 99 GLN 147 ASN 150 -0.47104 -100 THR 148 ASN 150 -1.15694 -101 THR 148 GLN 151 -0.38546 -102 ARG 149 GLN 151 -1.49523 -103 ARG 149 GLY 152 -0.55473 -104 ASN 150 GLY 152 -1.03103 -105 ASN 150 ASP 153 -0.34913 -106 GLN 151 ASP 153 -1.14273 -107 GLN 151 HIS 154 -0.58088 -108 GLY 152 HIS 154 -2.14928 -109 GLY 152 LEU 155 -0.77652 -110 ASP 153 LEU 155 -1.21365 -111 ASP 153 LEU 156 -0.50092 -112 HIS 154 LEU 156 -0.91659 -113 HIS 154 HIS 157 -0.43844 -114 LEU 155 HIS 157 -0.86095 -115 LEU 155 SER 158 -0.51540 -116 LEU 156 SER 158 -1.05864 -117 LEU 156 THR 159 -0.53069 -118 HIS 157 THR 159 -1.00155 -119 SER 158 ARG 160 -0.70846 -120 SER 158 LYS 161 -0.43790 -121 THR 159 LYS 161 -1.18083 -122 THR 159 GLN 162 -0.31440 -123 ARG 160 GLN 162 -0.63832 -124 LYS 161 VAL 163 -0.93418 -125 GLN 162 GLU 164 -0.63188 -126 VAL 163 GLU 165 -1.01289 -127 VAL 163 ALA 166 -0.49858 -128 GLU 164 ALA 166 -1.64419 -129 ALA 166 ASP 168 -1.07014 -130 ALA 166 LYS 169 -0.46276 -131 GLY 167 LYS 169 -0.69802 -132 PRO 171 ASP 173 -1.20831 -133 PRO 171 ASP 174 -0.61956 -134 ALA 172 ASP 174 -1.27135 -135 ALA 172 LYS 175 -0.41886 -136 ASP 173 LYS 175 -0.79901 -137 ASP 174 THR 176 -0.75171 -138 LYS 175 ALA 177 -0.73462 -139 LYS 175 ILE 178 -0.35487 -140 THR 176 ILE 178 -0.84129 -141 THR 176 GLU 179 -0.41806 -142 ALA 177 GLU 179 -1.13693 -143 ALA 177 SER 180 -0.59020 -144 ILE 178 SER 180 -1.31722 -145 ILE 178 ALA 181 -0.63487 -146 GLU 179 ALA 181 -1.05035 -147 GLU 179 LEU 182 -0.40333 -148 SER 180 LEU 182 -0.99315 -149 SER 180 THR 183 -0.38718 -150 ALA 181 THR 183 -1.05745 -151 ALA 181 ALA 184 -0.49484 -152 LEU 182 ALA 184 -1.17647 -153 LEU 182 LEU 185 -0.50460 -154 THR 183 LEU 185 -1.13739 -155 THR 183 GLU 186 -0.41615 -156 ALA 184 GLU 186 -1.05929 -157 ALA 184 THR 187 -0.47797 -158 LEU 185 THR 187 -1.14907 -159 LEU 185 ALA 188 -0.46070 -160 GLU 186 ALA 188 -0.99495 -161 GLU 186 LEU 189 -0.35353 -162 THR 187 LEU 189 -1.16877 -163 ALA 188 LYS 190 -0.84878 -164 ASP 193 ALA 195 -1.06415 -165 ASP 193 ALA 196 -0.38845 -166 LYS 194 ALA 196 -1.04371 -167 LYS 194 ILE 197 -0.56351 -168 ALA 195 ILE 197 -1.31889 -169 ALA 195 GLU 198 -0.70032 -170 ALA 196 GLU 198 -1.38240 -171 ALA 196 ALA 199 -0.32200 -172 ILE 197 ALA 199 -0.62073 -173 ILE 197 LYS 200 -0.35115 -174 GLU 198 LYS 200 -1.13280 -175 GLU 198 MET 201 -0.46371 -176 ALA 199 MET 201 -1.20096 -177 ALA 199 GLN 202 -0.64035 -178 LYS 200 GLN 202 -2.02159 -179 LYS 200 GLU 203 -0.56957 -180 MET 201 GLU 203 -0.90659 -181 MET 201 LEU 204 -0.39521 -182 GLN 202 LEU 204 -1.12547 -183 GLN 202 ALA 205 -0.56889 -184 GLU 203 ALA 205 -1.18846 -185 GLU 203 GLN 206 -0.40395 -186 LEU 204 GLN 206 -1.03104 -187 LEU 204 VAL 207 -0.45829 -188 ALA 205 VAL 207 -0.74384 -189 SER 208 LYS 210 -0.81792 -190 SER 208 LEU 211 -0.32677 -191 GLN 209 LEU 211 -0.75272 -192 GLN 209 MET 212 -0.36679 -193 LYS 210 MET 212 -1.38286 -194 LYS 210 GLU 213 -0.52003 -195 LEU 211 GLU 213 -1.23850 -196 LEU 211 ILE 214 -0.62367 -197 MET 212 ILE 214 -1.15544 -198 MET 212 ALA 215 -0.50161 -199 GLU 213 ALA 215 -0.89979 -Helix 1 121 132 -Helix 2 135 148 -Helix 3 149 160 -Helix 4 174 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 47 52 72 67 -antiparallel beta 5 88 91 98 95 -antiparallel beta 6 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 32 37 92 87 - beta 48 53 73 68 - beta 89 92 99 96 - beta 96 101 115 110 - helix 122 133 - helix 136 149 - helix 150 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.401816173478435 1 - roznica 0.399686142992325 1 - roznica 0.397630265015365 1 - roznica 0.395648479783544 1 - roznica 0.393740493842586 1 - roznica 0.391905774845774 1 - roznica 0.390143553136352 1 - roznica 0.388452829638510 1 - roznica 0.386832389231927 1 - roznica 0.385280818755653 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 220 - 47 GLU 15 LEU 221 - 48 THR 16 GLY 18 - 49 THR 16 GLY 19 - 50 THR 16 LEU 220 - 51 THR 16 LEU 221 - 52 MET 17 GLY 19 - 53 GLY 19 LYS 59 - 54 GLY 19 ARG 60 - 55 GLY 19 ALA 61 - 56 VAL 20 LYS 59 - 57 VAL 20 ARG 60 - 58 THR 23 ILE 25 - 59 ALA 26 ASN 28 - 60 LYS 27 THR 29 - 61 THR 30 PRO 32 - 62 ILE 31 ILE 91 - 63 ILE 31 ASP 92 - 64 PRO 32 ASP 90 - 65 PRO 32 ILE 91 - 66 PRO 32 ASP 92 - 67 THR 33 PHE 89 - 68 THR 33 ASP 90 - 69 LYS 34 THR 88 - 70 LYS 34 PHE 89 - 71 HIS 35 VAL 87 - 72 HIS 35 THR 88 - 73 SER 36 GLU 86 - 74 SER 36 VAL 87 - 75 GLN 37 GLU 86 - 76 VAL 38 ASN 218 - 77 VAL 38 ARG 219 - 78 PHE 39 PRO 83 - 79 PHE 39 GLN 84 - 80 PHE 39 ASN 218 - 81 PHE 39 ARG 219 - 82 PHE 39 LEU 220 - 83 SER 40 ARG 80 - 84 SER 40 GLY 81 - 85 SER 40 MET 82 - 86 SER 40 PRO 83 - 87 SER 40 ARG 219 - 88 SER 40 LEU 220 - 89 THR 41 GLU 43 - 90 THR 41 ARG 80 - 91 THR 41 LEU 220 - 92 THR 41 LEU 221 - 93 ALA 42 ARG 80 - 94 GLU 43 ASN 45 - 95 GLU 43 PRO 79 - 96 GLU 43 ARG 80 - 97 ASP 44 GLN 46 - 98 ASP 44 PRO 77 - 99 ASP 44 ALA 78 -100 ASP 44 PRO 79 -101 ASN 45 SER 47 -102 ASN 45 PRO 77 -103 GLN 46 ALA 48 -104 SER 47 ASP 73 -105 SER 47 GLY 74 -106 SER 47 ILE 75 -107 ALA 48 ASN 71 -108 ALA 48 LEU 72 -109 ALA 48 ASP 73 -110 ALA 48 THR 223 -111 VAL 49 PHE 70 -112 VAL 49 ASN 71 -113 VAL 49 LEU 72 -114 VAL 49 LEU 222 -115 VAL 49 THR 223 -116 SER 50 GLN 69 -117 SER 50 PHE 70 -118 SER 50 ASN 71 -119 ILE 51 GLY 68 -120 ILE 51 GLN 69 -121 HIS 52 SER 66 -122 HIS 52 LEU 67 -123 HIS 52 GLY 68 -124 HIS 52 GLN 69 -125 VAL 53 LYS 65 -126 VAL 53 SER 66 -127 VAL 53 LEU 67 -128 LEU 54 ASN 64 -129 LEU 54 LYS 65 -130 LEU 54 SER 66 -131 GLN 55 ASN 64 -132 GLU 57 LYS 59 -133 ARG 58 ARG 60 -134 LYS 59 ALA 61 -135 ARG 60 ALA 62 -136 ARG 60 ASP 63 -137 ALA 61 ASP 63 -138 ALA 62 ASN 64 -139 LYS 65 LEU 67 -140 SER 66 GLY 68 -141 LEU 72 GLY 74 -142 ILE 75 PRO 77 -143 ALA 78 ARG 80 -144 PRO 79 GLY 81 -145 ARG 80 MET 82 -146 GLY 81 PRO 83 -147 GLN 84 GLU 86 -148 GLN 84 LYS 102 -149 ILE 85 ALA 101 -150 ILE 85 LYS 102 -151 GLU 86 SER 100 -152 GLU 86 ALA 101 -153 VAL 87 SER 100 -154 THR 88 HIS 98 -155 THR 88 VAL 99 -156 PHE 89 LEU 97 -157 PHE 89 HIS 98 -158 ASP 90 ILE 96 -159 ASP 90 LEU 97 -160 ILE 91 ALA 93 -161 ILE 91 ASP 94 -162 ILE 91 GLY 95 -163 ILE 91 ILE 96 -164 ILE 91 LEU 97 -165 ASP 92 ASP 94 -166 ASP 92 GLY 95 -167 ALA 93 GLY 95 -168 ASP 94 ILE 96 -169 GLY 95 LYS 115 -170 ILE 96 THR 113 -171 ILE 96 ILE 114 -172 ILE 96 LYS 115 -173 LEU 97 ILE 112 -174 LEU 97 THR 113 -175 HIS 98 LYS 111 -176 HIS 98 ILE 112 -177 HIS 98 THR 113 -178 VAL 99 GLN 110 -179 VAL 99 LYS 111 -180 SER 100 GLU 109 -181 SER 100 GLN 110 -182 ALA 101 LYS 108 -183 ALA 101 GLU 109 -184 LYS 102 LYS 104 -185 LYS 102 ASN 105 -186 LYS 102 SER 106 -187 LYS 102 GLY 107 -188 LYS 102 LYS 108 -189 ASP 103 ASN 105 -190 ASP 103 SER 106 -191 LYS 104 SER 106 -192 ASN 105 GLY 107 -193 SER 106 LYS 108 -194 ILE 114 ALA 116 -195 ILE 114 SER 117 -196 LYS 115 SER 117 -197 ALA 116 SER 118 -198 LEU 120 GLU 122 -199 LEU 120 ASP 123 -200 LEU 120 GLU 124 -201 ASN 121 ASP 123 -202 ASN 121 GLU 124 -203 GLU 122 GLU 124 -204 GLU 122 ILE 125 -205 ASP 123 ILE 125 -206 ASP 123 GLN 126 -207 GLU 124 GLN 126 -208 GLU 124 LYS 127 -209 ILE 125 LYS 127 -210 ILE 125 MET 128 -211 ILE 125 VAL 129 -212 GLN 126 MET 128 -213 GLN 126 VAL 129 -214 GLN 126 ARG 130 -215 LYS 127 VAL 129 -216 LYS 127 ARG 130 -217 LYS 127 ASP 131 -218 MET 128 ARG 130 -219 MET 128 ASP 131 -220 VAL 129 ASP 131 -221 VAL 129 ALA 132 -222 ARG 130 ALA 132 -223 ARG 130 GLU 133 -224 ASP 131 GLU 133 -225 ASP 131 ALA 134 -226 ASP 131 ASN 135 -227 ALA 132 ALA 134 -228 ALA 132 ASN 135 -229 GLU 133 ASN 135 -230 ALA 134 ALA 136 -231 ASN 135 GLU 137 -232 ASN 135 ALA 138 -233 ALA 136 ALA 138 -234 ALA 136 ASP 139 -235 ALA 136 ARG 140 -236 GLU 137 ASP 139 -237 GLU 137 ARG 140 -238 GLU 137 LYS 141 -239 ALA 138 ARG 140 -240 ALA 138 LYS 141 -241 ALA 138 PHE 142 -242 ASP 139 LYS 141 -243 ASP 139 PHE 142 -244 ASP 139 GLU 143 -245 ARG 140 PHE 142 -246 ARG 140 GLU 143 -247 LYS 141 GLU 143 -248 LYS 141 GLU 144 -249 PHE 142 GLU 144 -250 PHE 142 LEU 145 -251 GLU 143 LEU 145 -252 GLU 143 VAL 146 -253 GLU 144 VAL 146 -254 GLU 144 GLN 147 -255 LEU 145 GLN 147 -256 LEU 145 THR 148 -257 LEU 145 ARG 149 -258 VAL 146 THR 148 -259 VAL 146 ARG 149 -260 VAL 146 ASN 150 -261 GLN 147 ARG 149 -262 GLN 147 ASN 150 -263 THR 148 ASN 150 -264 THR 148 GLN 151 -265 ARG 149 GLN 151 -266 ARG 149 GLY 152 -267 ASN 150 GLY 152 -268 ASN 150 ASP 153 -269 GLN 151 ASP 153 -270 GLN 151 HIS 154 -271 GLN 151 LEU 155 -272 GLY 152 HIS 154 -273 GLY 152 LEU 155 -274 GLY 152 LEU 156 -275 ASP 153 LEU 155 -276 ASP 153 LEU 156 -277 ASP 153 HIS 157 -278 HIS 154 LEU 156 -279 HIS 154 HIS 157 -280 HIS 154 SER 158 -281 LEU 155 HIS 157 -282 LEU 155 SER 158 -283 LEU 155 THR 159 -284 LEU 156 SER 158 -285 LEU 156 THR 159 -286 HIS 157 THR 159 -287 HIS 157 ARG 160 -288 SER 158 ARG 160 -289 SER 158 LYS 161 -290 SER 158 GLN 162 -291 THR 159 LYS 161 -292 THR 159 GLN 162 -293 ARG 160 GLN 162 -294 ARG 160 VAL 163 -295 LYS 161 VAL 163 -296 LYS 161 GLU 164 -297 GLN 162 GLU 164 -298 GLN 162 GLU 165 -299 VAL 163 GLU 165 -300 VAL 163 ALA 166 -301 GLU 164 ALA 166 -302 GLU 165 GLY 167 -303 ALA 166 ASP 168 -304 ALA 166 LYS 169 -305 GLY 167 LYS 169 -306 ASP 168 LEU 170 -307 LEU 170 ALA 172 -308 LEU 170 ASP 173 -309 LEU 170 ASP 174 -310 PRO 171 ASP 173 -311 PRO 171 ASP 174 -312 PRO 171 LYS 175 -313 ALA 172 ASP 174 -314 ALA 172 LYS 175 -315 ASP 173 LYS 175 -316 ASP 173 THR 176 -317 ASP 174 THR 176 -318 ASP 174 ALA 177 -319 LYS 175 ALA 177 -320 LYS 175 ILE 178 -321 THR 176 ILE 178 -322 THR 176 GLU 179 -323 ALA 177 GLU 179 -324 ALA 177 SER 180 -325 ALA 177 ALA 181 -326 ILE 178 SER 180 -327 ILE 178 ALA 181 -328 ILE 178 LEU 182 -329 GLU 179 ALA 181 -330 GLU 179 LEU 182 -331 SER 180 LEU 182 -332 SER 180 THR 183 -333 ALA 181 THR 183 -334 ALA 181 ALA 184 -335 ALA 181 LEU 185 -336 LEU 182 ALA 184 -337 LEU 182 LEU 185 -338 THR 183 LEU 185 -339 THR 183 GLU 186 -340 ALA 184 GLU 186 -341 ALA 184 THR 187 -342 LEU 185 THR 187 -343 LEU 185 ALA 188 -344 GLU 186 ALA 188 -345 GLU 186 LEU 189 -346 THR 187 LEU 189 -347 THR 187 LYS 190 -348 ALA 188 LYS 190 -349 LEU 189 GLY 191 -350 GLY 191 ASP 193 -351 GLU 192 LYS 194 -352 ASP 193 ALA 195 -353 ASP 193 ALA 196 -354 LYS 194 ALA 196 -355 LYS 194 ILE 197 -356 LYS 194 GLU 198 -357 ALA 195 ILE 197 -358 ALA 195 GLU 198 -359 ALA 196 GLU 198 -360 ALA 196 ALA 199 -361 ILE 197 ALA 199 -362 ILE 197 LYS 200 -363 GLU 198 LYS 200 -364 GLU 198 MET 201 -365 ALA 199 MET 201 -366 ALA 199 GLN 202 -367 LYS 200 GLN 202 -368 LYS 200 GLU 203 -369 MET 201 GLU 203 -370 MET 201 LEU 204 -371 MET 201 ALA 205 -372 GLN 202 LEU 204 -373 GLN 202 ALA 205 -374 GLU 203 ALA 205 -375 GLU 203 GLN 206 -376 LEU 204 GLN 206 -377 LEU 204 VAL 207 -378 ALA 205 VAL 207 -379 ALA 205 SER 208 -380 GLN 206 SER 208 -381 VAL 207 GLN 209 -382 SER 208 LYS 210 -383 SER 208 LEU 211 -384 GLN 209 LEU 211 -385 GLN 209 MET 212 -386 LYS 210 MET 212 -387 LYS 210 GLU 213 -388 LYS 210 ILE 214 -389 LEU 211 GLU 213 -390 LEU 211 ILE 214 -391 LEU 211 ALA 215 -392 MET 212 ILE 214 -393 MET 212 ALA 215 -394 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -209.428082404137 - VDW energy between peptide-group centers: -395.085797216762 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.61193 - 2 VAL 7 ASN 28 -0.65007 - 3 VAL 7 THR 29 -0.65394 - 4 THR 8 LYS 27 -0.35180 - 5 PRO 9 LYS 27 -0.43087 - 6 LEU 10 ALA 26 -0.47426 - 7 LEU 10 GLN 55 -0.58708 - 8 LEU 10 GLY 56 -0.36644 - 9 SER 11 ILE 25 -0.70466 - 10 SER 11 GLN 55 -1.15299 - 11 LEU 12 THR 23 -0.48139 - 12 LEU 12 LEU 24 -0.46420 - 13 LEU 12 LEU 54 -0.50348 - 14 GLY 13 VAL 53 -0.54067 - 15 GLU 15 GLY 19 -0.81972 - 16 GLU 15 VAL 20 -0.83649 - 17 THR 16 GLY 18 -1.44430 - 18 THR 16 LEU 221 -0.32053 - 19 GLY 19 ARG 60 -0.61513 - 20 VAL 20 LYS 59 -0.45724 - 21 VAL 20 ARG 60 -0.68319 - 22 ALA 26 ASN 28 -0.52518 - 23 PRO 32 ILE 91 -0.48390 - 24 THR 33 ASP 90 -0.50656 - 25 LYS 34 THR 88 -0.31889 - 26 LYS 34 PHE 89 -0.42819 - 27 HIS 35 THR 88 -0.51986 - 28 SER 36 VAL 87 -0.57654 - 29 PHE 39 ARG 219 -0.90174 - 30 THR 41 ARG 80 -0.32652 - 31 GLU 43 ASN 45 -0.69299 - 32 GLU 43 PRO 79 -0.52260 - 33 ASP 44 ALA 78 -0.32222 - 34 SER 47 ASP 73 -0.33693 - 35 SER 47 GLY 74 -0.38623 - 36 ALA 48 LEU 72 -0.47012 - 37 VAL 49 ASN 71 -0.37066 - 38 VAL 49 THR 223 -0.68679 - 39 SER 50 PHE 70 -0.70506 - 40 ILE 51 GLN 69 -0.70110 - 41 HIS 52 GLY 68 -0.73697 - 42 VAL 53 SER 66 -1.16864 - 43 LEU 54 ASN 64 -0.41751 - 44 LEU 54 LYS 65 -0.60450 - 45 ARG 60 ALA 62 -1.03688 - 46 ALA 61 ASP 63 -0.89755 - 47 PRO 79 GLY 81 -0.56060 - 48 ILE 85 ALA 101 -0.59899 - 49 GLU 86 ALA 101 -0.30273 - 50 PHE 89 HIS 98 -0.46401 - 51 ASP 90 LEU 97 -0.72466 - 52 ILE 91 GLY 95 -0.42936 - 53 ILE 91 ILE 96 -0.42680 - 54 ASP 92 ASP 94 -0.96528 - 55 ILE 96 ILE 114 -0.34695 - 56 LEU 97 THR 113 -0.52167 - 57 HIS 98 ILE 112 -0.53395 - 58 VAL 99 LYS 111 -0.46806 - 59 SER 100 GLU 109 -0.46252 - 60 SER 100 GLN 110 -0.52796 - 61 ALA 101 LYS 108 -0.40599 - 62 ALA 101 GLU 109 -0.31363 - 63 LYS 102 GLY 107 -1.03578 - 64 LYS 102 LYS 108 -0.30259 - 65 ASP 103 ASN 105 -0.54947 - 66 LYS 115 SER 117 -0.93114 - 67 LEU 120 GLU 124 -0.40768 - 68 ASN 121 ASP 123 -1.18075 - 69 ASN 121 GLU 124 -0.55397 - 70 GLU 122 GLU 124 -1.14164 - 71 GLU 122 ILE 125 -0.41475 - 72 ASP 123 ILE 125 -0.93880 - 73 ASP 123 GLN 126 -0.38043 - 74 GLU 124 GLN 126 -1.31841 - 75 GLU 124 LYS 127 -0.47348 - 76 ILE 125 LYS 127 -1.14198 - 77 ILE 125 MET 128 -0.44334 - 78 GLN 126 MET 128 -1.28491 - 79 GLN 126 VAL 129 -0.79683 - 80 LYS 127 VAL 129 -1.84075 - 81 LYS 127 ARG 130 -0.73933 - 82 MET 128 ARG 130 -1.03369 - 83 MET 128 ASP 131 -0.49180 - 84 VAL 129 ASP 131 -0.86500 - 85 ARG 130 ALA 132 -0.50050 - 86 ASP 131 GLU 133 -1.34102 - 87 ASP 131 ALA 134 -0.45355 - 88 ALA 132 ALA 134 -0.98012 - 89 ALA 132 ASN 135 -0.55920 - 90 GLU 133 ASN 135 -1.15587 - 91 ASN 135 GLU 137 -1.20879 - 92 ASN 135 ALA 138 -0.48594 - 93 ALA 136 ALA 138 -1.10562 - 94 ALA 136 ASP 139 -0.59196 - 95 GLU 137 ASP 139 -1.71879 - 96 GLU 137 ARG 140 -0.67770 - 97 ALA 138 ARG 140 -1.37113 - 98 ALA 138 LYS 141 -0.62247 - 99 ASP 139 LYS 141 -1.21757 -100 ASP 139 PHE 142 -0.39389 -101 ARG 140 PHE 142 -0.66485 -102 ARG 140 GLU 143 -0.38565 -103 LYS 141 GLU 143 -1.30550 -104 LYS 141 GLU 144 -0.39371 -105 PHE 142 GLU 144 -0.86725 -106 PHE 142 LEU 145 -0.40818 -107 GLU 143 LEU 145 -1.35092 -108 GLU 143 VAL 146 -0.45604 -109 GLU 144 VAL 146 -0.93039 -110 GLU 144 GLN 147 -0.39868 -111 LEU 145 GLN 147 -1.02493 -112 LEU 145 THR 148 -0.33885 -113 VAL 146 THR 148 -0.70508 -114 VAL 146 ARG 149 -0.40471 -115 GLN 147 ARG 149 -1.04699 -116 GLN 147 ASN 150 -0.46393 -117 THR 148 ASN 150 -1.06769 -118 THR 148 GLN 151 -0.35417 -119 ARG 149 GLN 151 -1.22340 -120 ARG 149 GLY 152 -0.48929 -121 ASN 150 GLY 152 -1.02023 -122 ASN 150 ASP 153 -0.35931 -123 GLN 151 ASP 153 -1.20374 -124 GLN 151 HIS 154 -0.61073 -125 GLY 152 HIS 154 -2.13579 -126 GLY 152 LEU 155 -0.78737 -127 ASP 153 LEU 155 -1.20575 -128 ASP 153 LEU 156 -0.50072 -129 HIS 154 LEU 156 -0.93211 -130 HIS 154 HIS 157 -0.44552 -131 LEU 155 HIS 157 -0.86516 -132 LEU 155 SER 158 -0.50882 -133 LEU 156 SER 158 -1.02104 -134 LEU 156 THR 159 -0.51569 -135 HIS 157 THR 159 -1.01037 -136 SER 158 ARG 160 -0.76190 -137 SER 158 LYS 161 -0.45329 -138 THR 159 LYS 161 -1.17879 -139 THR 159 GLN 162 -0.30420 -140 ARG 160 GLN 162 -0.60682 -141 LYS 161 VAL 163 -0.95989 -142 GLN 162 GLU 164 -0.74265 -143 GLN 162 GLU 165 -0.31015 -144 VAL 163 GLU 165 -1.06558 -145 VAL 163 ALA 166 -0.48147 -146 GLU 164 ALA 166 -1.34702 -147 ALA 166 ASP 168 -1.07366 -148 ALA 166 LYS 169 -0.46127 -149 GLY 167 LYS 169 -0.68802 -150 PRO 171 ASP 173 -1.19757 -151 PRO 171 ASP 174 -0.61732 -152 ALA 172 ASP 174 -1.27935 -153 ALA 172 LYS 175 -0.43130 -154 ASP 173 LYS 175 -0.82252 -155 ASP 174 THR 176 -0.72635 -156 LYS 175 ALA 177 -0.74895 -157 LYS 175 ILE 178 -0.35748 -158 THR 176 ILE 178 -0.85726 -159 THR 176 GLU 179 -0.40945 -160 ALA 177 GLU 179 -1.10292 -161 ALA 177 SER 180 -0.58323 -162 ILE 178 SER 180 -1.32107 -163 ILE 178 ALA 181 -0.63350 -164 GLU 179 ALA 181 -1.07295 -165 GLU 179 LEU 182 -0.41075 -166 SER 180 LEU 182 -0.98042 -167 SER 180 THR 183 -0.38790 -168 ALA 181 THR 183 -1.04192 -169 ALA 181 ALA 184 -0.49378 -170 LEU 182 ALA 184 -1.18142 -171 LEU 182 LEU 185 -0.50648 -172 THR 183 LEU 185 -1.13026 -173 THR 183 GLU 186 -0.41203 -174 ALA 184 GLU 186 -1.04474 -175 ALA 184 THR 187 -0.47637 -176 LEU 185 THR 187 -1.15262 -177 LEU 185 ALA 188 -0.47076 -178 GLU 186 ALA 188 -1.02706 -179 GLU 186 LEU 189 -0.35518 -180 THR 187 LEU 189 -1.14585 -181 ALA 188 LYS 190 -0.82849 -182 ASP 193 ALA 195 -1.07074 -183 ASP 193 ALA 196 -0.39512 -184 LYS 194 ALA 196 -1.07947 -185 LYS 194 ILE 197 -0.56395 -186 ALA 195 ILE 197 -1.29490 -187 ALA 195 GLU 198 -0.68216 -188 ALA 196 GLU 198 -1.35104 -189 ALA 196 ALA 199 -0.33049 -190 ILE 197 ALA 199 -0.65116 -191 ILE 197 LYS 200 -0.36848 -192 GLU 198 LYS 200 -1.17368 -193 GLU 198 MET 201 -0.47342 -194 ALA 199 MET 201 -1.17458 -195 ALA 199 GLN 202 -0.61358 -196 LYS 200 GLN 202 -1.96345 -197 LYS 200 GLU 203 -0.55201 -198 MET 201 GLU 203 -0.90573 -199 MET 201 LEU 204 -0.40220 -200 GLN 202 LEU 204 -1.17094 -201 GLN 202 ALA 205 -0.57617 -202 GLU 203 ALA 205 -1.16916 -203 GLU 203 GLN 206 -0.39712 -204 LEU 204 GLN 206 -0.99848 -205 LEU 204 VAL 207 -0.44799 -206 ALA 205 VAL 207 -0.74640 -207 SER 208 LYS 210 -0.82610 -208 SER 208 LEU 211 -0.33758 -209 GLN 209 LEU 211 -0.77231 -210 GLN 209 MET 212 -0.36884 -211 LYS 210 MET 212 -1.33827 -212 LYS 210 GLU 213 -0.50879 -213 LEU 211 GLU 213 -1.21877 -214 LEU 211 ILE 214 -0.60969 -215 MET 212 ILE 214 -1.13279 -216 MET 212 ALA 215 -0.50751 -217 GLU 213 ALA 215 -0.93060 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.61193 - 2 VAL 7 THR 29 -0.65394 - 3 PRO 9 LYS 27 -0.43087 - 4 LEU 10 ALA 26 -0.47426 - 5 LEU 10 GLY 56 -0.36644 - 6 SER 11 ILE 25 -0.70466 - 7 SER 11 GLN 55 -1.15299 - 8 LEU 12 THR 23 -0.48139 - 9 LEU 12 LEU 54 -0.50348 - 10 GLY 13 VAL 53 -0.54067 - 11 GLU 15 VAL 20 -0.83649 - 12 THR 16 GLY 18 -1.44430 - 13 THR 16 LEU 221 -0.32053 - 14 VAL 20 ARG 60 -0.68319 - 15 ALA 26 ASN 28 -0.52518 - 16 PRO 32 ILE 91 -0.48390 - 17 THR 33 ASP 90 -0.50656 - 18 LYS 34 PHE 89 -0.42819 - 19 HIS 35 THR 88 -0.51986 - 20 SER 36 VAL 87 -0.57654 - 21 PHE 39 ARG 219 -0.90174 - 22 THR 41 ARG 80 -0.32652 - 23 GLU 43 ASN 45 -0.69299 - 24 GLU 43 PRO 79 -0.52260 - 25 ASP 44 ALA 78 -0.32222 - 26 SER 47 GLY 74 -0.38623 - 27 ALA 48 LEU 72 -0.47012 - 28 VAL 49 ASN 71 -0.37066 - 29 VAL 49 THR 223 -0.68679 - 30 SER 50 PHE 70 -0.70506 - 31 ILE 51 GLN 69 -0.70110 - 32 HIS 52 GLY 68 -0.73697 - 33 VAL 53 SER 66 -1.16864 - 34 LEU 54 LYS 65 -0.60450 - 35 ARG 60 ALA 62 -1.03688 - 36 ALA 61 ASP 63 -0.89755 - 37 PRO 79 GLY 81 -0.56060 - 38 ILE 85 ALA 101 -0.59899 - 39 PHE 89 HIS 98 -0.46401 - 40 ASP 90 LEU 97 -0.72466 - 41 ILE 91 GLY 95 -0.42936 - 42 ASP 92 ASP 94 -0.96528 - 43 ILE 96 ILE 114 -0.34695 - 44 LEU 97 THR 113 -0.52167 - 45 HIS 98 ILE 112 -0.53395 - 46 VAL 99 LYS 111 -0.46806 - 47 SER 100 GLN 110 -0.52796 - 48 ALA 101 LYS 108 -0.40599 - 49 LYS 102 GLY 107 -1.03578 - 50 ASP 103 ASN 105 -0.54947 - 51 LYS 115 SER 117 -0.93114 - 52 LEU 120 GLU 124 -0.40768 - 53 ASN 121 ASP 123 -1.18075 - 54 ASN 121 GLU 124 -0.55397 - 55 GLU 122 GLU 124 -1.14164 - 56 GLU 122 ILE 125 -0.41475 - 57 ASP 123 ILE 125 -0.93880 - 58 ASP 123 GLN 126 -0.38043 - 59 GLU 124 GLN 126 -1.31841 - 60 GLU 124 LYS 127 -0.47348 - 61 ILE 125 LYS 127 -1.14198 - 62 ILE 125 MET 128 -0.44334 - 63 GLN 126 MET 128 -1.28491 - 64 GLN 126 VAL 129 -0.79683 - 65 LYS 127 VAL 129 -1.84075 - 66 LYS 127 ARG 130 -0.73933 - 67 MET 128 ARG 130 -1.03369 - 68 MET 128 ASP 131 -0.49180 - 69 VAL 129 ASP 131 -0.86500 - 70 ARG 130 ALA 132 -0.50050 - 71 ASP 131 GLU 133 -1.34102 - 72 ASP 131 ALA 134 -0.45355 - 73 ALA 132 ALA 134 -0.98012 - 74 ALA 132 ASN 135 -0.55920 - 75 GLU 133 ASN 135 -1.15587 - 76 ASN 135 GLU 137 -1.20879 - 77 ASN 135 ALA 138 -0.48594 - 78 ALA 136 ALA 138 -1.10562 - 79 ALA 136 ASP 139 -0.59196 - 80 GLU 137 ASP 139 -1.71879 - 81 GLU 137 ARG 140 -0.67770 - 82 ALA 138 ARG 140 -1.37113 - 83 ALA 138 LYS 141 -0.62247 - 84 ASP 139 LYS 141 -1.21757 - 85 ASP 139 PHE 142 -0.39389 - 86 ARG 140 PHE 142 -0.66485 - 87 ARG 140 GLU 143 -0.38565 - 88 LYS 141 GLU 143 -1.30550 - 89 LYS 141 GLU 144 -0.39371 - 90 PHE 142 GLU 144 -0.86725 - 91 PHE 142 LEU 145 -0.40818 - 92 GLU 143 LEU 145 -1.35092 - 93 GLU 143 VAL 146 -0.45604 - 94 GLU 144 VAL 146 -0.93039 - 95 GLU 144 GLN 147 -0.39868 - 96 LEU 145 GLN 147 -1.02493 - 97 LEU 145 THR 148 -0.33885 - 98 VAL 146 THR 148 -0.70508 - 99 VAL 146 ARG 149 -0.40471 -100 GLN 147 ARG 149 -1.04699 -101 GLN 147 ASN 150 -0.46393 -102 THR 148 ASN 150 -1.06769 -103 THR 148 GLN 151 -0.35417 -104 ARG 149 GLN 151 -1.22340 -105 ARG 149 GLY 152 -0.48929 -106 ASN 150 GLY 152 -1.02023 -107 ASN 150 ASP 153 -0.35931 -108 GLN 151 ASP 153 -1.20374 -109 GLN 151 HIS 154 -0.61073 -110 GLY 152 HIS 154 -2.13579 -111 GLY 152 LEU 155 -0.78737 -112 ASP 153 LEU 155 -1.20575 -113 ASP 153 LEU 156 -0.50072 -114 HIS 154 LEU 156 -0.93211 -115 HIS 154 HIS 157 -0.44552 -116 LEU 155 HIS 157 -0.86516 -117 LEU 155 SER 158 -0.50882 -118 LEU 156 SER 158 -1.02104 -119 LEU 156 THR 159 -0.51569 -120 HIS 157 THR 159 -1.01037 -121 SER 158 ARG 160 -0.76190 -122 SER 158 LYS 161 -0.45329 -123 THR 159 LYS 161 -1.17879 -124 THR 159 GLN 162 -0.30420 -125 ARG 160 GLN 162 -0.60682 -126 LYS 161 VAL 163 -0.95989 -127 GLN 162 GLU 164 -0.74265 -128 GLN 162 GLU 165 -0.31015 -129 VAL 163 GLU 165 -1.06558 -130 VAL 163 ALA 166 -0.48147 -131 GLU 164 ALA 166 -1.34702 -132 ALA 166 ASP 168 -1.07366 -133 ALA 166 LYS 169 -0.46127 -134 GLY 167 LYS 169 -0.68802 -135 PRO 171 ASP 173 -1.19757 -136 PRO 171 ASP 174 -0.61732 -137 ALA 172 ASP 174 -1.27935 -138 ALA 172 LYS 175 -0.43130 -139 ASP 173 LYS 175 -0.82252 -140 ASP 174 THR 176 -0.72635 -141 LYS 175 ALA 177 -0.74895 -142 LYS 175 ILE 178 -0.35748 -143 THR 176 ILE 178 -0.85726 -144 THR 176 GLU 179 -0.40945 -145 ALA 177 GLU 179 -1.10292 -146 ALA 177 SER 180 -0.58323 -147 ILE 178 SER 180 -1.32107 -148 ILE 178 ALA 181 -0.63350 -149 GLU 179 ALA 181 -1.07295 -150 GLU 179 LEU 182 -0.41075 -151 SER 180 LEU 182 -0.98042 -152 SER 180 THR 183 -0.38790 -153 ALA 181 THR 183 -1.04192 -154 ALA 181 ALA 184 -0.49378 -155 LEU 182 ALA 184 -1.18142 -156 LEU 182 LEU 185 -0.50648 -157 THR 183 LEU 185 -1.13026 -158 THR 183 GLU 186 -0.41203 -159 ALA 184 GLU 186 -1.04474 -160 ALA 184 THR 187 -0.47637 -161 LEU 185 THR 187 -1.15262 -162 LEU 185 ALA 188 -0.47076 -163 GLU 186 ALA 188 -1.02706 -164 GLU 186 LEU 189 -0.35518 -165 THR 187 LEU 189 -1.14585 -166 ALA 188 LYS 190 -0.82849 -167 ASP 193 ALA 195 -1.07074 -168 ASP 193 ALA 196 -0.39512 -169 LYS 194 ALA 196 -1.07947 -170 LYS 194 ILE 197 -0.56395 -171 ALA 195 ILE 197 -1.29490 -172 ALA 195 GLU 198 -0.68216 -173 ALA 196 GLU 198 -1.35104 -174 ALA 196 ALA 199 -0.33049 -175 ILE 197 ALA 199 -0.65116 -176 ILE 197 LYS 200 -0.36848 -177 GLU 198 LYS 200 -1.17368 -178 GLU 198 MET 201 -0.47342 -179 ALA 199 MET 201 -1.17458 -180 ALA 199 GLN 202 -0.61358 -181 LYS 200 GLN 202 -1.96345 -182 LYS 200 GLU 203 -0.55201 -183 MET 201 GLU 203 -0.90573 -184 MET 201 LEU 204 -0.40220 -185 GLN 202 LEU 204 -1.17094 -186 GLN 202 ALA 205 -0.57617 -187 GLU 203 ALA 205 -1.16916 -188 GLU 203 GLN 206 -0.39712 -189 LEU 204 GLN 206 -0.99848 -190 LEU 204 VAL 207 -0.44799 -191 ALA 205 VAL 207 -0.74640 -192 SER 208 LYS 210 -0.82610 -193 SER 208 LEU 211 -0.33758 -194 GLN 209 LEU 211 -0.77231 -195 GLN 209 MET 212 -0.36884 -196 LYS 210 MET 212 -1.33827 -197 LYS 210 GLU 213 -0.50879 -198 LEU 211 GLU 213 -1.21877 -199 LEU 211 ILE 214 -0.60969 -200 MET 212 ILE 214 -1.13279 -201 MET 212 ALA 215 -0.50751 -202 GLU 213 ALA 215 -0.93060 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 47 52 72 67 -antiparallel beta 5 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 32 37 92 87 - beta 48 53 73 68 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.383794903639058 1 - roznica 0.382374538415196 1 - roznica 0.381017861045275 1 - roznica 0.379722914980545 1 - roznica 0.378487679931274 1 - roznica 0.377310104085516 1 - roznica 0.376188137310051 1 - roznica 0.375119763860601 1 - roznica 0.374103032788262 1 - roznica 0.373136085281083 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 LEU 24 - 19 SER 11 ILE 25 - 20 SER 11 ALA 26 - 21 SER 11 LEU 54 - 22 SER 11 GLN 55 - 23 SER 11 GLY 56 - 24 LEU 12 THR 22 - 25 LEU 12 THR 23 - 26 LEU 12 LEU 24 - 27 LEU 12 VAL 53 - 28 LEU 12 LEU 54 - 29 LEU 12 GLN 55 - 30 GLY 13 MET 21 - 31 GLY 13 THR 22 - 32 GLY 13 THR 23 - 33 GLY 13 HIS 52 - 34 GLY 13 VAL 53 - 35 GLY 13 LEU 54 - 36 ILE 14 VAL 20 - 37 ILE 14 MET 21 - 38 ILE 14 ILE 51 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 PRO 32 ASP 92 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 VAL 38 ARG 219 - 76 PHE 39 PRO 83 - 77 PHE 39 GLN 84 - 78 PHE 39 ASN 218 - 79 PHE 39 ARG 219 - 80 PHE 39 LEU 220 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 ASN 45 PRO 77 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 72 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 SER 50 ASN 71 -116 ILE 51 GLY 68 -117 ILE 51 GLN 69 -118 HIS 52 SER 66 -119 HIS 52 LEU 67 -120 HIS 52 GLY 68 -121 HIS 52 GLN 69 -122 VAL 53 LYS 65 -123 VAL 53 SER 66 -124 VAL 53 LEU 67 -125 LEU 54 ASN 64 -126 LEU 54 LYS 65 -127 LEU 54 SER 66 -128 GLN 55 ASN 64 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 LEU 72 GLY 74 -139 ILE 75 PRO 77 -140 ALA 78 ARG 80 -141 PRO 79 GLY 81 -142 ARG 80 MET 82 -143 GLY 81 PRO 83 -144 ILE 85 ALA 101 -145 ILE 85 LYS 102 -146 GLU 86 SER 100 -147 GLU 86 ALA 101 -148 VAL 87 VAL 99 -149 VAL 87 SER 100 -150 THR 88 HIS 98 -151 THR 88 VAL 99 -152 PHE 89 LEU 97 -153 PHE 89 HIS 98 -154 ASP 90 ILE 96 -155 ASP 90 LEU 97 -156 ILE 91 ALA 93 -157 ILE 91 ASP 94 -158 ILE 91 GLY 95 -159 ILE 91 ILE 96 -160 ILE 91 LEU 97 -161 ASP 92 ASP 94 -162 ASP 92 GLY 95 -163 ALA 93 GLY 95 -164 ASP 94 ILE 96 -165 GLY 95 LYS 115 -166 ILE 96 THR 113 -167 ILE 96 ILE 114 -168 ILE 96 LYS 115 -169 LEU 97 ILE 112 -170 LEU 97 THR 113 -171 HIS 98 LYS 111 -172 HIS 98 ILE 112 -173 HIS 98 THR 113 -174 VAL 99 GLN 110 -175 VAL 99 LYS 111 -176 SER 100 GLU 109 -177 SER 100 GLN 110 -178 ALA 101 LYS 108 -179 ALA 101 GLU 109 -180 LYS 102 LYS 104 -181 LYS 102 ASN 105 -182 LYS 102 SER 106 -183 LYS 102 GLY 107 -184 LYS 102 LYS 108 -185 ASP 103 ASN 105 -186 ASP 103 SER 106 -187 ASP 103 GLY 107 -188 LYS 104 SER 106 -189 ASN 105 GLY 107 -190 SER 106 LYS 108 -191 ILE 114 ALA 116 -192 ILE 114 SER 117 -193 LYS 115 SER 117 -194 ALA 116 SER 118 -195 LEU 120 GLU 122 -196 LEU 120 ASP 123 -197 LEU 120 GLU 124 -198 ASN 121 ASP 123 -199 ASN 121 GLU 124 -200 GLU 122 GLU 124 -201 GLU 122 ILE 125 -202 ASP 123 ILE 125 -203 ASP 123 GLN 126 -204 GLU 124 GLN 126 -205 GLU 124 LYS 127 -206 ILE 125 LYS 127 -207 ILE 125 MET 128 -208 GLN 126 MET 128 -209 GLN 126 VAL 129 -210 GLN 126 ARG 130 -211 LYS 127 VAL 129 -212 LYS 127 ARG 130 -213 LYS 127 ASP 131 -214 MET 128 ARG 130 -215 MET 128 ASP 131 -216 VAL 129 ASP 131 -217 VAL 129 ALA 132 -218 ARG 130 ALA 132 -219 ARG 130 GLU 133 -220 ASP 131 GLU 133 -221 ASP 131 ALA 134 -222 ASP 131 ASN 135 -223 ALA 132 ALA 134 -224 ALA 132 ASN 135 -225 GLU 133 ASN 135 -226 ALA 134 ALA 136 -227 ASN 135 GLU 137 -228 ASN 135 ALA 138 -229 ALA 136 ALA 138 -230 ALA 136 ASP 139 -231 ALA 136 ARG 140 -232 GLU 137 ASP 139 -233 GLU 137 ARG 140 -234 ALA 138 ARG 140 -235 ALA 138 LYS 141 -236 ALA 138 PHE 142 -237 ASP 139 LYS 141 -238 ASP 139 PHE 142 -239 ASP 139 GLU 143 -240 ARG 140 PHE 142 -241 ARG 140 GLU 143 -242 LYS 141 GLU 143 -243 LYS 141 GLU 144 -244 PHE 142 GLU 144 -245 PHE 142 LEU 145 -246 GLU 143 LEU 145 -247 GLU 143 VAL 146 -248 GLU 144 VAL 146 -249 GLU 144 GLN 147 -250 LEU 145 GLN 147 -251 LEU 145 THR 148 -252 LEU 145 ARG 149 -253 VAL 146 THR 148 -254 VAL 146 ARG 149 -255 VAL 146 ASN 150 -256 GLN 147 ARG 149 -257 GLN 147 ASN 150 -258 THR 148 ASN 150 -259 THR 148 GLN 151 -260 ARG 149 GLN 151 -261 ARG 149 GLY 152 -262 ASN 150 GLY 152 -263 ASN 150 ASP 153 -264 GLN 151 ASP 153 -265 GLN 151 HIS 154 -266 GLN 151 LEU 155 -267 GLY 152 HIS 154 -268 GLY 152 LEU 155 -269 GLY 152 LEU 156 -270 ASP 153 LEU 155 -271 ASP 153 LEU 156 -272 ASP 153 HIS 157 -273 HIS 154 LEU 156 -274 HIS 154 HIS 157 -275 HIS 154 SER 158 -276 LEU 155 HIS 157 -277 LEU 155 SER 158 -278 LEU 155 THR 159 -279 LEU 156 SER 158 -280 LEU 156 THR 159 -281 HIS 157 THR 159 -282 HIS 157 ARG 160 -283 SER 158 ARG 160 -284 SER 158 LYS 161 -285 THR 159 LYS 161 -286 THR 159 GLN 162 -287 ARG 160 GLN 162 -288 ARG 160 VAL 163 -289 LYS 161 VAL 163 -290 LYS 161 GLU 164 -291 GLN 162 GLU 164 -292 GLN 162 GLU 165 -293 VAL 163 GLU 165 -294 VAL 163 ALA 166 -295 GLU 164 ALA 166 -296 GLU 165 GLY 167 -297 ALA 166 ASP 168 -298 ALA 166 LYS 169 -299 GLY 167 LYS 169 -300 ASP 168 LEU 170 -301 LEU 170 ALA 172 -302 LEU 170 ASP 173 -303 LEU 170 ASP 174 -304 PRO 171 ASP 173 -305 PRO 171 ASP 174 -306 PRO 171 LYS 175 -307 ALA 172 ASP 174 -308 ALA 172 LYS 175 -309 ASP 173 LYS 175 -310 ASP 173 THR 176 -311 ASP 174 THR 176 -312 ASP 174 ALA 177 -313 LYS 175 ALA 177 -314 LYS 175 ILE 178 -315 THR 176 ILE 178 -316 THR 176 GLU 179 -317 ALA 177 GLU 179 -318 ALA 177 SER 180 -319 ALA 177 ALA 181 -320 ILE 178 SER 180 -321 ILE 178 ALA 181 -322 ILE 178 LEU 182 -323 GLU 179 ALA 181 -324 GLU 179 LEU 182 -325 SER 180 LEU 182 -326 SER 180 THR 183 -327 ALA 181 THR 183 -328 ALA 181 ALA 184 -329 ALA 181 LEU 185 -330 LEU 182 ALA 184 -331 LEU 182 LEU 185 -332 THR 183 LEU 185 -333 THR 183 GLU 186 -334 ALA 184 GLU 186 -335 ALA 184 THR 187 -336 ALA 184 ALA 188 -337 LEU 185 THR 187 -338 LEU 185 ALA 188 -339 GLU 186 ALA 188 -340 GLU 186 LEU 189 -341 THR 187 LEU 189 -342 THR 187 LYS 190 -343 ALA 188 LYS 190 -344 LEU 189 GLY 191 -345 GLY 191 ASP 193 -346 GLU 192 LYS 194 -347 ASP 193 ALA 195 -348 ASP 193 ALA 196 -349 LYS 194 ALA 196 -350 LYS 194 ILE 197 -351 LYS 194 GLU 198 -352 ALA 195 ILE 197 -353 ALA 195 GLU 198 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 ILE 197 MET 201 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 GLN 202 LEU 204 -368 GLN 202 ALA 205 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -208.100080086701 - VDW energy between peptide-group centers: -398.381258075042 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.59400 - 2 VAL 7 ASN 28 -0.66541 - 3 VAL 7 THR 29 -0.65005 - 4 THR 8 LYS 27 -0.35676 - 5 PRO 9 LYS 27 -0.44069 - 6 LEU 10 ALA 26 -0.47058 - 7 LEU 10 GLN 55 -0.54716 - 8 LEU 10 GLY 56 -0.34359 - 9 SER 11 ILE 25 -0.72403 - 10 SER 11 GLN 55 -1.06649 - 11 LEU 12 THR 23 -0.48381 - 12 LEU 12 LEU 24 -0.46666 - 13 LEU 12 LEU 54 -0.52242 - 14 GLY 13 VAL 53 -0.51740 - 15 GLU 15 GLY 19 -0.79710 - 16 GLU 15 VAL 20 -0.93103 - 17 THR 16 GLY 18 -1.46862 - 18 THR 16 LEU 221 -0.31355 - 19 GLY 19 ARG 60 -0.62075 - 20 VAL 20 LYS 59 -0.44941 - 21 VAL 20 ARG 60 -0.67535 - 22 ALA 26 ASN 28 -0.50222 - 23 PRO 32 ILE 91 -0.48181 - 24 THR 33 ASP 90 -0.49968 - 25 LYS 34 THR 88 -0.31289 - 26 LYS 34 PHE 89 -0.43855 - 27 HIS 35 THR 88 -0.52310 - 28 SER 36 VAL 87 -0.54713 - 29 PHE 39 ARG 219 -0.90594 - 30 THR 41 ARG 80 -0.32742 - 31 GLU 43 ASN 45 -0.72820 - 32 GLU 43 PRO 79 -0.44779 - 33 ASP 44 ALA 78 -0.32101 - 34 SER 47 ASP 73 -0.33925 - 35 SER 47 GLY 74 -0.36978 - 36 ALA 48 LEU 72 -0.42720 - 37 VAL 49 ASN 71 -0.35183 - 38 VAL 49 THR 223 -0.68080 - 39 SER 50 PHE 70 -0.74989 - 40 ILE 51 GLN 69 -0.73755 - 41 HIS 52 GLY 68 -0.72295 - 42 VAL 53 SER 66 -1.14686 - 43 VAL 53 LEU 67 -0.30386 - 44 LEU 54 ASN 64 -0.41497 - 45 LEU 54 LYS 65 -0.59711 - 46 ARG 60 ALA 62 -1.01727 - 47 ALA 61 ASP 63 -0.88808 - 48 PRO 79 GLY 81 -0.54968 - 49 ILE 85 ALA 101 -0.65123 - 50 PHE 89 HIS 98 -0.44789 - 51 ASP 90 LEU 97 -0.73592 - 52 ILE 91 GLY 95 -0.43454 - 53 ILE 91 ILE 96 -0.42203 - 54 ASP 92 ASP 94 -0.93733 - 55 ILE 96 ILE 114 -0.34778 - 56 LEU 97 THR 113 -0.52621 - 57 HIS 98 ILE 112 -0.52936 - 58 VAL 99 LYS 111 -0.45424 - 59 SER 100 GLU 109 -0.48102 - 60 SER 100 GLN 110 -0.49633 - 61 ALA 101 LYS 108 -0.44456 - 62 LYS 102 GLY 107 -1.00020 - 63 LYS 102 LYS 108 -0.31471 - 64 ASP 103 ASN 105 -0.58159 - 65 LYS 115 SER 117 -0.93307 - 66 LEU 120 GLU 124 -0.39352 - 67 ASN 121 ASP 123 -1.11596 - 68 ASN 121 GLU 124 -0.49439 - 69 GLU 122 GLU 124 -1.01971 - 70 GLU 122 ILE 125 -0.42021 - 71 ASP 123 ILE 125 -1.07381 - 72 ASP 123 GLN 126 -0.42336 - 73 GLU 124 GLN 126 -1.41128 - 74 GLU 124 LYS 127 -0.49430 - 75 ILE 125 LYS 127 -1.06313 - 76 ILE 125 MET 128 -0.40882 - 77 GLN 126 MET 128 -1.12881 - 78 GLN 126 VAL 129 -0.68980 - 79 LYS 127 VAL 129 -1.66575 - 80 LYS 127 ARG 130 -0.70782 - 81 MET 128 ARG 130 -1.04741 - 82 MET 128 ASP 131 -0.49311 - 83 VAL 129 ASP 131 -0.84329 - 84 ARG 130 ALA 132 -0.57058 - 85 ARG 130 GLU 133 -0.31906 - 86 ASP 131 GLU 133 -1.35381 - 87 ASP 131 ALA 134 -0.45739 - 88 ALA 132 ALA 134 -0.95115 - 89 ALA 132 ASN 135 -0.50899 - 90 GLU 133 ASN 135 -1.02053 - 91 ASN 135 GLU 137 -1.26164 - 92 ASN 135 ALA 138 -0.49532 - 93 ALA 136 ALA 138 -1.07031 - 94 ALA 136 ASP 139 -0.55322 - 95 GLU 137 ASP 139 -1.52923 - 96 GLU 137 ARG 140 -0.61811 - 97 ALA 138 ARG 140 -1.38773 - 98 ALA 138 LYS 141 -0.60853 - 99 ASP 139 LYS 141 -1.21453 -100 ASP 139 PHE 142 -0.44559 -101 ARG 140 PHE 142 -0.74587 -102 ARG 140 GLU 143 -0.41353 -103 LYS 141 GLU 143 -1.30446 -104 LYS 141 GLU 144 -0.38745 -105 PHE 142 GLU 144 -0.82577 -106 PHE 142 LEU 145 -0.38005 -107 GLU 143 LEU 145 -1.19755 -108 GLU 143 VAL 146 -0.42343 -109 GLU 144 VAL 146 -0.95903 -110 GLU 144 GLN 147 -0.39804 -111 LEU 145 GLN 147 -1.00527 -112 LEU 145 THR 148 -0.38094 -113 VAL 146 THR 148 -0.76039 -114 VAL 146 ARG 149 -0.43540 -115 GLN 147 ARG 149 -1.05478 -116 GLN 147 ASN 150 -0.45671 -117 THR 148 ASN 150 -0.96866 -118 THR 148 GLN 151 -0.32616 -119 ARG 149 GLN 151 -1.05003 -120 ARG 149 GLY 152 -0.43934 -121 ASN 150 GLY 152 -1.00146 -122 ASN 150 ASP 153 -0.36806 -123 GLN 151 ASP 153 -1.26554 -124 GLN 151 HIS 154 -0.63494 -125 GLY 152 HIS 154 -2.13056 -126 GLY 152 LEU 155 -0.79705 -127 ASP 153 LEU 155 -1.20066 -128 ASP 153 LEU 156 -0.50019 -129 HIS 154 LEU 156 -0.94963 -130 HIS 154 HIS 157 -0.45499 -131 LEU 155 HIS 157 -0.87647 -132 LEU 155 SER 158 -0.50434 -133 LEU 156 SER 158 -0.99028 -134 LEU 156 THR 159 -0.50671 -135 HIS 157 THR 159 -1.01777 -136 HIS 157 ARG 160 -0.32282 -137 SER 158 ARG 160 -0.79261 -138 SER 158 LYS 161 -0.45929 -139 THR 159 LYS 161 -1.15626 -140 ARG 160 GLN 162 -0.56102 -141 LYS 161 VAL 163 -1.00034 -142 LYS 161 GLU 164 -0.31766 -143 GLN 162 GLU 164 -0.84909 -144 GLN 162 GLU 165 -0.34366 -145 VAL 163 GLU 165 -1.09830 -146 VAL 163 ALA 166 -0.46256 -147 GLU 164 ALA 166 -1.14790 -148 ALA 166 ASP 168 -1.07267 -149 ALA 166 LYS 169 -0.45996 -150 GLY 167 LYS 169 -0.68806 -151 PRO 171 ASP 173 -1.19345 -152 PRO 171 ASP 174 -0.61393 -153 ALA 172 ASP 174 -1.29033 -154 ALA 172 LYS 175 -0.44402 -155 ASP 173 LYS 175 -0.85219 -156 ASP 174 THR 176 -0.71249 -157 LYS 175 ALA 177 -0.76046 -158 LYS 175 ILE 178 -0.35955 -159 THR 176 ILE 178 -0.88805 -160 THR 176 GLU 179 -0.40243 -161 ALA 177 GLU 179 -1.06935 -162 ALA 177 SER 180 -0.57863 -163 ILE 178 SER 180 -1.34512 -164 ILE 178 ALA 181 -0.63315 -165 GLU 179 ALA 181 -1.09229 -166 GLU 179 LEU 182 -0.41795 -167 SER 180 LEU 182 -0.97292 -168 SER 180 THR 183 -0.38925 -169 ALA 181 THR 183 -1.03252 -170 ALA 181 ALA 184 -0.49320 -171 LEU 182 ALA 184 -1.18580 -172 LEU 182 LEU 185 -0.50786 -173 THR 183 LEU 185 -1.12624 -174 THR 183 GLU 186 -0.40833 -175 ALA 184 GLU 186 -1.03502 -176 ALA 184 THR 187 -0.47541 -177 LEU 185 THR 187 -1.16022 -178 LEU 185 ALA 188 -0.47994 -179 GLU 186 ALA 188 -1.05612 -180 GLU 186 LEU 189 -0.35713 -181 THR 187 LEU 189 -1.12855 -182 ALA 188 LYS 190 -0.81158 -183 ASP 193 ALA 195 -1.07600 -184 ASP 193 ALA 196 -0.40080 -185 LYS 194 ALA 196 -1.11272 -186 LYS 194 ILE 197 -0.56363 -187 ALA 195 ILE 197 -1.28390 -188 ALA 195 GLU 198 -0.67077 -189 ALA 196 GLU 198 -1.31444 -190 ALA 196 ALA 199 -0.33844 -191 ILE 197 ALA 199 -0.68475 -192 ILE 197 LYS 200 -0.38147 -193 GLU 198 LYS 200 -1.18186 -194 GLU 198 MET 201 -0.47866 -195 ALA 199 MET 201 -1.17069 -196 ALA 199 GLN 202 -0.58995 -197 LYS 200 GLN 202 -1.93895 -198 LYS 200 GLU 203 -0.54138 -199 MET 201 GLU 203 -0.91569 -200 MET 201 LEU 204 -0.40940 -201 GLN 202 LEU 204 -1.22410 -202 GLN 202 ALA 205 -0.58236 -203 GLU 203 ALA 205 -1.15323 -204 GLU 203 GLN 206 -0.39089 -205 LEU 204 GLN 206 -0.97392 -206 LEU 204 VAL 207 -0.43722 -207 ALA 205 VAL 207 -0.74925 -208 SER 208 LYS 210 -0.83730 -209 SER 208 LEU 211 -0.34823 -210 GLN 209 LEU 211 -0.79211 -211 GLN 209 MET 212 -0.36990 -212 LYS 210 MET 212 -1.29140 -213 LYS 210 GLU 213 -0.49791 -214 LEU 211 GLU 213 -1.20325 -215 LEU 211 ILE 214 -0.59766 -216 MET 212 ILE 214 -1.11078 -217 MET 212 ALA 215 -0.51203 -218 GLU 213 ALA 215 -0.95426 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.59400 - 2 VAL 7 ASN 28 -0.66541 - 3 PRO 9 LYS 27 -0.44069 - 4 LEU 10 ALA 26 -0.47058 - 5 LEU 10 GLY 56 -0.34359 - 6 SER 11 ILE 25 -0.72403 - 7 SER 11 GLN 55 -1.06649 - 8 LEU 12 THR 23 -0.48381 - 9 LEU 12 LEU 54 -0.52242 - 10 GLY 13 VAL 53 -0.51740 - 11 GLU 15 VAL 20 -0.93103 - 12 THR 16 GLY 18 -1.46862 - 13 THR 16 LEU 221 -0.31355 - 14 VAL 20 ARG 60 -0.67535 - 15 ALA 26 ASN 28 -0.50222 - 16 PRO 32 ILE 91 -0.48181 - 17 THR 33 ASP 90 -0.49968 - 18 LYS 34 PHE 89 -0.43855 - 19 HIS 35 THR 88 -0.52310 - 20 SER 36 VAL 87 -0.54713 - 21 PHE 39 ARG 219 -0.90594 - 22 THR 41 ARG 80 -0.32742 - 23 GLU 43 ASN 45 -0.72820 - 24 GLU 43 PRO 79 -0.44779 - 25 ASP 44 ALA 78 -0.32101 - 26 SER 47 GLY 74 -0.36978 - 27 ALA 48 LEU 72 -0.42720 - 28 VAL 49 ASN 71 -0.35183 - 29 VAL 49 THR 223 -0.68080 - 30 SER 50 PHE 70 -0.74989 - 31 ILE 51 GLN 69 -0.73755 - 32 HIS 52 GLY 68 -0.72295 - 33 VAL 53 SER 66 -1.14686 - 34 LEU 54 LYS 65 -0.59711 - 35 ARG 60 ALA 62 -1.01727 - 36 ALA 61 ASP 63 -0.88808 - 37 PRO 79 GLY 81 -0.54968 - 38 ILE 85 ALA 101 -0.65123 - 39 PHE 89 HIS 98 -0.44789 - 40 ASP 90 LEU 97 -0.73592 - 41 ILE 91 GLY 95 -0.43454 - 42 ASP 92 ASP 94 -0.93733 - 43 ILE 96 ILE 114 -0.34778 - 44 LEU 97 THR 113 -0.52621 - 45 HIS 98 ILE 112 -0.52936 - 46 VAL 99 LYS 111 -0.45424 - 47 SER 100 GLN 110 -0.49633 - 48 ALA 101 LYS 108 -0.44456 - 49 LYS 102 GLY 107 -1.00020 - 50 ASP 103 ASN 105 -0.58159 - 51 LYS 115 SER 117 -0.93307 - 52 LEU 120 GLU 124 -0.39352 - 53 ASN 121 ASP 123 -1.11596 - 54 ASN 121 GLU 124 -0.49439 - 55 GLU 122 GLU 124 -1.01971 - 56 GLU 122 ILE 125 -0.42021 - 57 ASP 123 ILE 125 -1.07381 - 58 ASP 123 GLN 126 -0.42336 - 59 GLU 124 GLN 126 -1.41128 - 60 GLU 124 LYS 127 -0.49430 - 61 ILE 125 LYS 127 -1.06313 - 62 ILE 125 MET 128 -0.40882 - 63 GLN 126 MET 128 -1.12881 - 64 GLN 126 VAL 129 -0.68980 - 65 LYS 127 VAL 129 -1.66575 - 66 LYS 127 ARG 130 -0.70782 - 67 MET 128 ARG 130 -1.04741 - 68 MET 128 ASP 131 -0.49311 - 69 VAL 129 ASP 131 -0.84329 - 70 ARG 130 ALA 132 -0.57058 - 71 ARG 130 GLU 133 -0.31906 - 72 ASP 131 GLU 133 -1.35381 - 73 ASP 131 ALA 134 -0.45739 - 74 ALA 132 ALA 134 -0.95115 - 75 ALA 132 ASN 135 -0.50899 - 76 GLU 133 ASN 135 -1.02053 - 77 ASN 135 GLU 137 -1.26164 - 78 ASN 135 ALA 138 -0.49532 - 79 ALA 136 ALA 138 -1.07031 - 80 ALA 136 ASP 139 -0.55322 - 81 GLU 137 ASP 139 -1.52923 - 82 GLU 137 ARG 140 -0.61811 - 83 ALA 138 ARG 140 -1.38773 - 84 ALA 138 LYS 141 -0.60853 - 85 ASP 139 LYS 141 -1.21453 - 86 ASP 139 PHE 142 -0.44559 - 87 ARG 140 PHE 142 -0.74587 - 88 ARG 140 GLU 143 -0.41353 - 89 LYS 141 GLU 143 -1.30446 - 90 LYS 141 GLU 144 -0.38745 - 91 PHE 142 GLU 144 -0.82577 - 92 PHE 142 LEU 145 -0.38005 - 93 GLU 143 LEU 145 -1.19755 - 94 GLU 143 VAL 146 -0.42343 - 95 GLU 144 VAL 146 -0.95903 - 96 GLU 144 GLN 147 -0.39804 - 97 LEU 145 GLN 147 -1.00527 - 98 LEU 145 THR 148 -0.38094 - 99 VAL 146 THR 148 -0.76039 -100 VAL 146 ARG 149 -0.43540 -101 GLN 147 ARG 149 -1.05478 -102 GLN 147 ASN 150 -0.45671 -103 THR 148 ASN 150 -0.96866 -104 THR 148 GLN 151 -0.32616 -105 ARG 149 GLN 151 -1.05003 -106 ARG 149 GLY 152 -0.43934 -107 ASN 150 GLY 152 -1.00146 -108 ASN 150 ASP 153 -0.36806 -109 GLN 151 ASP 153 -1.26554 -110 GLN 151 HIS 154 -0.63494 -111 GLY 152 HIS 154 -2.13056 -112 GLY 152 LEU 155 -0.79705 -113 ASP 153 LEU 155 -1.20066 -114 ASP 153 LEU 156 -0.50019 -115 HIS 154 LEU 156 -0.94963 -116 HIS 154 HIS 157 -0.45499 -117 LEU 155 HIS 157 -0.87647 -118 LEU 155 SER 158 -0.50434 -119 LEU 156 SER 158 -0.99028 -120 LEU 156 THR 159 -0.50671 -121 HIS 157 THR 159 -1.01777 -122 HIS 157 ARG 160 -0.32282 -123 SER 158 ARG 160 -0.79261 -124 SER 158 LYS 161 -0.45929 -125 THR 159 LYS 161 -1.15626 -126 ARG 160 GLN 162 -0.56102 -127 LYS 161 VAL 163 -1.00034 -128 LYS 161 GLU 164 -0.31766 -129 GLN 162 GLU 164 -0.84909 -130 GLN 162 GLU 165 -0.34366 -131 VAL 163 GLU 165 -1.09830 -132 VAL 163 ALA 166 -0.46256 -133 GLU 164 ALA 166 -1.14790 -134 ALA 166 ASP 168 -1.07267 -135 ALA 166 LYS 169 -0.45996 -136 GLY 167 LYS 169 -0.68806 -137 PRO 171 ASP 173 -1.19345 -138 PRO 171 ASP 174 -0.61393 -139 ALA 172 ASP 174 -1.29033 -140 ALA 172 LYS 175 -0.44402 -141 ASP 173 LYS 175 -0.85219 -142 ASP 174 THR 176 -0.71249 -143 LYS 175 ALA 177 -0.76046 -144 LYS 175 ILE 178 -0.35955 -145 THR 176 ILE 178 -0.88805 -146 THR 176 GLU 179 -0.40243 -147 ALA 177 GLU 179 -1.06935 -148 ALA 177 SER 180 -0.57863 -149 ILE 178 SER 180 -1.34512 -150 ILE 178 ALA 181 -0.63315 -151 GLU 179 ALA 181 -1.09229 -152 GLU 179 LEU 182 -0.41795 -153 SER 180 LEU 182 -0.97292 -154 SER 180 THR 183 -0.38925 -155 ALA 181 THR 183 -1.03252 -156 ALA 181 ALA 184 -0.49320 -157 LEU 182 ALA 184 -1.18580 -158 LEU 182 LEU 185 -0.50786 -159 THR 183 LEU 185 -1.12624 -160 THR 183 GLU 186 -0.40833 -161 ALA 184 GLU 186 -1.03502 -162 ALA 184 THR 187 -0.47541 -163 LEU 185 THR 187 -1.16022 -164 LEU 185 ALA 188 -0.47994 -165 GLU 186 ALA 188 -1.05612 -166 GLU 186 LEU 189 -0.35713 -167 THR 187 LEU 189 -1.12855 -168 ALA 188 LYS 190 -0.81158 -169 ASP 193 ALA 195 -1.07600 -170 ASP 193 ALA 196 -0.40080 -171 LYS 194 ALA 196 -1.11272 -172 LYS 194 ILE 197 -0.56363 -173 ALA 195 ILE 197 -1.28390 -174 ALA 195 GLU 198 -0.67077 -175 ALA 196 GLU 198 -1.31444 -176 ALA 196 ALA 199 -0.33844 -177 ILE 197 ALA 199 -0.68475 -178 ILE 197 LYS 200 -0.38147 -179 GLU 198 LYS 200 -1.18186 -180 GLU 198 MET 201 -0.47866 -181 ALA 199 MET 201 -1.17069 -182 ALA 199 GLN 202 -0.58995 -183 LYS 200 GLN 202 -1.93895 -184 LYS 200 GLU 203 -0.54138 -185 MET 201 GLU 203 -0.91569 -186 MET 201 LEU 204 -0.40940 -187 GLN 202 LEU 204 -1.22410 -188 GLN 202 ALA 205 -0.58236 -189 GLU 203 ALA 205 -1.15323 -190 GLU 203 GLN 206 -0.39089 -191 LEU 204 GLN 206 -0.97392 -192 LEU 204 VAL 207 -0.43722 -193 ALA 205 VAL 207 -0.74925 -194 SER 208 LYS 210 -0.83730 -195 SER 208 LEU 211 -0.34823 -196 GLN 209 LEU 211 -0.79211 -197 GLN 209 MET 212 -0.36990 -198 LYS 210 MET 212 -1.29140 -199 LYS 210 GLU 213 -0.49791 -200 LEU 211 GLU 213 -1.20325 -201 LEU 211 ILE 214 -0.59766 -202 MET 212 ILE 214 -1.11078 -203 MET 212 ALA 215 -0.51203 -204 GLU 213 ALA 215 -0.95426 -Helix 1 121 132 -Helix 2 135 162 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 47 52 72 67 -antiparallel beta 5 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 32 37 92 87 - beta 48 53 73 68 - beta 96 101 115 110 - helix 122 133 - helix 136 163 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.372214899328013 1 - roznica 0.371340164078021 1 - roznica 0.370510435030299 1 - roznica 0.369724440336949 1 - roznica 0.368981092825438 1 - roznica 0.368279498421231 1 - roznica 0.367618960949478 1 - roznica 0.366998983191784 1 - roznica 0.366419264134123 1 - roznica 0.365879692239155 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 LEU 24 - 19 SER 11 ILE 25 - 20 SER 11 ALA 26 - 21 SER 11 LEU 54 - 22 SER 11 GLN 55 - 23 SER 11 GLY 56 - 24 LEU 12 THR 22 - 25 LEU 12 THR 23 - 26 LEU 12 LEU 24 - 27 LEU 12 VAL 53 - 28 LEU 12 LEU 54 - 29 LEU 12 GLN 55 - 30 GLY 13 MET 21 - 31 GLY 13 THR 22 - 32 GLY 13 THR 23 - 33 GLY 13 HIS 52 - 34 GLY 13 VAL 53 - 35 ILE 14 VAL 20 - 36 ILE 14 MET 21 - 37 ILE 14 ILE 51 - 38 ILE 14 HIS 52 - 39 GLU 15 MET 17 - 40 GLU 15 GLY 18 - 41 GLU 15 GLY 19 - 42 GLU 15 VAL 20 - 43 GLU 15 MET 21 - 44 GLU 15 LEU 221 - 45 THR 16 GLY 18 - 46 THR 16 GLY 19 - 47 THR 16 LEU 220 - 48 THR 16 LEU 221 - 49 MET 17 GLY 19 - 50 GLY 19 LYS 59 - 51 GLY 19 ARG 60 - 52 GLY 19 ALA 61 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 PRO 32 ASP 92 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 GLU 43 ARG 80 - 93 ASP 44 GLN 46 - 94 ASP 44 PRO 77 - 95 ASP 44 ALA 78 - 96 ASP 44 PRO 79 - 97 ASN 45 SER 47 - 98 ASN 45 PRO 77 - 99 GLN 46 ALA 48 -100 SER 47 ASP 73 -101 SER 47 GLY 74 -102 ALA 48 ASN 71 -103 ALA 48 LEU 72 -104 ALA 48 ASP 73 -105 ALA 48 THR 223 -106 VAL 49 PHE 70 -107 VAL 49 ASN 71 -108 VAL 49 LEU 222 -109 VAL 49 THR 223 -110 SER 50 GLN 69 -111 SER 50 PHE 70 -112 SER 50 ASN 71 -113 ILE 51 GLY 68 -114 ILE 51 GLN 69 -115 ILE 51 PHE 70 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 LEU 72 GLY 74 -138 ASP 73 ILE 75 -139 ILE 75 PRO 77 -140 ALA 78 ARG 80 -141 PRO 79 GLY 81 -142 ARG 80 MET 82 -143 GLY 81 PRO 83 -144 ILE 85 ALA 101 -145 ILE 85 LYS 102 -146 GLU 86 SER 100 -147 GLU 86 ALA 101 -148 VAL 87 VAL 99 -149 VAL 87 SER 100 -150 THR 88 HIS 98 -151 THR 88 VAL 99 -152 PHE 89 LEU 97 -153 PHE 89 HIS 98 -154 ASP 90 ILE 96 -155 ASP 90 LEU 97 -156 ILE 91 ALA 93 -157 ILE 91 ASP 94 -158 ILE 91 GLY 95 -159 ILE 91 ILE 96 -160 ILE 91 LEU 97 -161 ASP 92 ASP 94 -162 ASP 92 GLY 95 -163 ALA 93 GLY 95 -164 ASP 94 ILE 96 -165 GLY 95 LYS 115 -166 ILE 96 THR 113 -167 ILE 96 ILE 114 -168 ILE 96 LYS 115 -169 LEU 97 ILE 112 -170 LEU 97 THR 113 -171 HIS 98 LYS 111 -172 HIS 98 ILE 112 -173 HIS 98 THR 113 -174 VAL 99 GLN 110 -175 VAL 99 LYS 111 -176 SER 100 GLU 109 -177 SER 100 GLN 110 -178 ALA 101 LYS 108 -179 ALA 101 GLU 109 -180 LYS 102 LYS 104 -181 LYS 102 ASN 105 -182 LYS 102 SER 106 -183 LYS 102 GLY 107 -184 LYS 102 LYS 108 -185 ASP 103 ASN 105 -186 ASP 103 SER 106 -187 ASP 103 GLY 107 -188 LYS 104 SER 106 -189 ASN 105 GLY 107 -190 SER 106 LYS 108 -191 ILE 114 ALA 116 -192 ILE 114 SER 117 -193 LYS 115 SER 117 -194 ALA 116 SER 118 -195 LEU 120 GLU 122 -196 LEU 120 ASP 123 -197 LEU 120 GLU 124 -198 ASN 121 ASP 123 -199 ASN 121 GLU 124 -200 GLU 122 GLU 124 -201 GLU 122 ILE 125 -202 ASP 123 ILE 125 -203 ASP 123 GLN 126 -204 GLU 124 GLN 126 -205 GLU 124 LYS 127 -206 ILE 125 LYS 127 -207 ILE 125 MET 128 -208 GLN 126 MET 128 -209 GLN 126 VAL 129 -210 GLN 126 ARG 130 -211 LYS 127 VAL 129 -212 LYS 127 ARG 130 -213 LYS 127 ASP 131 -214 MET 128 ARG 130 -215 MET 128 ASP 131 -216 MET 128 ALA 132 -217 VAL 129 ASP 131 -218 VAL 129 ALA 132 -219 ARG 130 ALA 132 -220 ARG 130 GLU 133 -221 ASP 131 GLU 133 -222 ASP 131 ALA 134 -223 ASP 131 ASN 135 -224 ALA 132 ALA 134 -225 ALA 132 ASN 135 -226 GLU 133 ASN 135 -227 ALA 134 ALA 136 -228 ASN 135 GLU 137 -229 ASN 135 ALA 138 -230 ASN 135 ASP 139 -231 ALA 136 ALA 138 -232 ALA 136 ASP 139 -233 ALA 136 ARG 140 -234 GLU 137 ASP 139 -235 GLU 137 ARG 140 -236 ALA 138 ARG 140 -237 ALA 138 LYS 141 -238 ALA 138 PHE 142 -239 ASP 139 LYS 141 -240 ASP 139 PHE 142 -241 ASP 139 GLU 143 -242 ARG 140 PHE 142 -243 ARG 140 GLU 143 -244 LYS 141 GLU 143 -245 LYS 141 GLU 144 -246 PHE 142 GLU 144 -247 PHE 142 LEU 145 -248 GLU 143 LEU 145 -249 GLU 143 VAL 146 -250 GLU 144 VAL 146 -251 GLU 144 GLN 147 -252 LEU 145 GLN 147 -253 LEU 145 THR 148 -254 LEU 145 ARG 149 -255 VAL 146 THR 148 -256 VAL 146 ARG 149 -257 VAL 146 ASN 150 -258 GLN 147 ARG 149 -259 GLN 147 ASN 150 -260 THR 148 ASN 150 -261 THR 148 GLN 151 -262 ARG 149 GLN 151 -263 ARG 149 GLY 152 -264 ASN 150 GLY 152 -265 ASN 150 ASP 153 -266 GLN 151 ASP 153 -267 GLN 151 HIS 154 -268 GLN 151 LEU 155 -269 GLY 152 HIS 154 -270 GLY 152 LEU 155 -271 GLY 152 LEU 156 -272 ASP 153 LEU 155 -273 ASP 153 LEU 156 -274 ASP 153 HIS 157 -275 HIS 154 LEU 156 -276 HIS 154 HIS 157 -277 HIS 154 SER 158 -278 LEU 155 HIS 157 -279 LEU 155 SER 158 -280 LEU 155 THR 159 -281 LEU 156 SER 158 -282 LEU 156 THR 159 -283 HIS 157 THR 159 -284 HIS 157 ARG 160 -285 SER 158 ARG 160 -286 SER 158 LYS 161 -287 THR 159 LYS 161 -288 THR 159 GLN 162 -289 ARG 160 GLN 162 -290 ARG 160 VAL 163 -291 LYS 161 VAL 163 -292 LYS 161 GLU 164 -293 GLN 162 GLU 164 -294 GLN 162 GLU 165 -295 VAL 163 GLU 165 -296 VAL 163 ALA 166 -297 GLU 164 ALA 166 -298 GLU 165 GLY 167 -299 ALA 166 ASP 168 -300 ALA 166 LYS 169 -301 GLY 167 LYS 169 -302 ASP 168 LEU 170 -303 LEU 170 ALA 172 -304 LEU 170 ASP 173 -305 LEU 170 ASP 174 -306 PRO 171 ASP 173 -307 PRO 171 ASP 174 -308 PRO 171 LYS 175 -309 ALA 172 ASP 174 -310 ALA 172 LYS 175 -311 ASP 173 LYS 175 -312 ASP 173 THR 176 -313 ASP 174 THR 176 -314 ASP 174 ALA 177 -315 LYS 175 ALA 177 -316 LYS 175 ILE 178 -317 THR 176 ILE 178 -318 THR 176 GLU 179 -319 THR 176 SER 180 -320 ALA 177 GLU 179 -321 ALA 177 SER 180 -322 ALA 177 ALA 181 -323 ILE 178 SER 180 -324 ILE 178 ALA 181 -325 ILE 178 LEU 182 -326 GLU 179 ALA 181 -327 GLU 179 LEU 182 -328 SER 180 LEU 182 -329 SER 180 THR 183 -330 ALA 181 THR 183 -331 ALA 181 ALA 184 -332 ALA 181 LEU 185 -333 LEU 182 ALA 184 -334 LEU 182 LEU 185 -335 THR 183 LEU 185 -336 THR 183 GLU 186 -337 ALA 184 GLU 186 -338 ALA 184 THR 187 -339 ALA 184 ALA 188 -340 LEU 185 THR 187 -341 LEU 185 ALA 188 -342 GLU 186 ALA 188 -343 GLU 186 LEU 189 -344 THR 187 LEU 189 -345 THR 187 LYS 190 -346 ALA 188 LYS 190 -347 LEU 189 GLY 191 -348 GLY 191 ASP 193 -349 GLU 192 LYS 194 -350 ASP 193 ALA 195 -351 ASP 193 ALA 196 -352 LYS 194 ALA 196 -353 LYS 194 ILE 197 -354 LYS 194 GLU 198 -355 ALA 195 ILE 197 -356 ALA 195 GLU 198 -357 ALA 196 GLU 198 -358 ALA 196 ALA 199 -359 ILE 197 ALA 199 -360 ILE 197 LYS 200 -361 ILE 197 MET 201 -362 GLU 198 LYS 200 -363 GLU 198 MET 201 -364 ALA 199 MET 201 -365 ALA 199 GLN 202 -366 LYS 200 GLN 202 -367 LYS 200 GLU 203 -368 MET 201 GLU 203 -369 MET 201 LEU 204 -370 GLN 202 LEU 204 -371 GLN 202 ALA 205 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 ALA 205 SER 208 -378 GLN 206 SER 208 -379 VAL 207 GLN 209 -380 SER 208 LYS 210 -381 SER 208 LEU 211 -382 GLN 209 LEU 211 -383 GLN 209 MET 212 -384 LYS 210 MET 212 -385 LYS 210 GLU 213 -386 LYS 210 ILE 214 -387 LEU 211 GLU 213 -388 LEU 211 ILE 214 -389 LEU 211 ALA 215 -390 MET 212 ILE 214 -391 MET 212 ALA 215 -392 GLU 213 ALA 215 - Hairpins: - -LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -207.599209493550 - VDW energy between peptide-group centers: -398.501776701414 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.58028 - 2 VAL 7 ASN 28 -0.67777 - 3 VAL 7 THR 29 -0.64737 - 4 THR 8 LYS 27 -0.36080 - 5 PRO 9 LYS 27 -0.44801 - 6 LEU 10 ALA 26 -0.46649 - 7 LEU 10 GLN 55 -0.50495 - 8 LEU 10 GLY 56 -0.32189 - 9 SER 11 ILE 25 -0.74676 - 10 SER 11 GLN 55 -0.99900 - 11 LEU 12 THR 23 -0.48455 - 12 LEU 12 LEU 24 -0.45884 - 13 LEU 12 LEU 54 -0.53711 - 14 GLY 13 VAL 53 -0.48332 - 15 ILE 14 MET 21 -0.30597 - 16 GLU 15 GLY 19 -0.73576 - 17 GLU 15 VAL 20 -1.05694 - 18 THR 16 GLY 18 -1.54926 - 19 GLY 19 ARG 60 -0.63029 - 20 VAL 20 LYS 59 -0.44635 - 21 VAL 20 ARG 60 -0.67346 - 22 PRO 32 ILE 91 -0.47709 - 23 THR 33 ASP 90 -0.49439 - 24 LYS 34 THR 88 -0.31230 - 25 LYS 34 PHE 89 -0.44815 - 26 HIS 35 THR 88 -0.51916 - 27 SER 36 VAL 87 -0.52431 - 28 PHE 39 ARG 219 -0.91058 - 29 THR 41 ARG 80 -0.32981 - 30 GLU 43 ASN 45 -0.74852 - 31 GLU 43 PRO 79 -0.40556 - 32 ASP 44 ALA 78 -0.31902 - 33 SER 47 ASP 73 -0.34187 - 34 SER 47 GLY 74 -0.35242 - 35 ALA 48 LEU 72 -0.38794 - 36 VAL 49 ASN 71 -0.33523 - 37 VAL 49 THR 223 -0.67645 - 38 SER 50 PHE 70 -0.77848 - 39 ILE 51 GLN 69 -0.77586 - 40 HIS 52 GLY 68 -0.71146 - 41 VAL 53 SER 66 -1.12662 - 42 VAL 53 LEU 67 -0.30547 - 43 LEU 54 ASN 64 -0.41038 - 44 LEU 54 LYS 65 -0.59246 - 45 ARG 60 ALA 62 -0.99665 - 46 ALA 61 ASP 63 -0.88073 - 47 PRO 79 GLY 81 -0.53628 - 48 ILE 85 ALA 101 -0.71958 - 49 PHE 89 HIS 98 -0.43751 - 50 ASP 90 LEU 97 -0.74262 - 51 ILE 91 GLY 95 -0.44039 - 52 ILE 91 ILE 96 -0.41939 - 53 ASP 92 ASP 94 -0.91680 - 54 ILE 96 ILE 114 -0.34921 - 55 LEU 97 THR 113 -0.52762 - 56 HIS 98 ILE 112 -0.52889 - 57 VAL 99 LYS 111 -0.44295 - 58 SER 100 GLU 109 -0.49700 - 59 SER 100 GLN 110 -0.45737 - 60 ALA 101 LYS 108 -0.46892 - 61 LYS 102 GLY 107 -0.94688 - 62 LYS 102 LYS 108 -0.33014 - 63 ASP 103 ASN 105 -0.63265 - 64 LYS 115 SER 117 -0.93700 - 65 LEU 120 GLU 124 -0.38305 - 66 ASN 121 ASP 123 -1.06938 - 67 ASN 121 GLU 124 -0.45934 - 68 GLU 122 GLU 124 -0.95784 - 69 GLU 122 ILE 125 -0.42690 - 70 ASP 123 ILE 125 -1.19295 - 71 ASP 123 GLN 126 -0.45897 - 72 GLU 124 GLN 126 -1.50071 - 73 GLU 124 LYS 127 -0.52607 - 74 ILE 125 LYS 127 -1.03785 - 75 ILE 125 MET 128 -0.38278 - 76 GLN 126 MET 128 -1.02432 - 77 GLN 126 VAL 129 -0.60429 - 78 LYS 127 VAL 129 -1.46974 - 79 LYS 127 ARG 130 -0.66485 - 80 MET 128 ARG 130 -1.05198 - 81 MET 128 ASP 131 -0.49188 - 82 VAL 129 ASP 131 -0.83658 - 83 ARG 130 ALA 132 -0.62750 - 84 ARG 130 GLU 133 -0.34855 - 85 ASP 131 GLU 133 -1.37694 - 86 ASP 131 ALA 134 -0.46241 - 87 ALA 132 ALA 134 -0.92882 - 88 ALA 132 ASN 135 -0.47179 - 89 GLU 133 ASN 135 -0.93690 - 90 ASN 135 GLU 137 -1.33493 - 91 ASN 135 ALA 138 -0.50200 - 92 ALA 136 ALA 138 -1.04906 - 93 ALA 136 ASP 139 -0.52392 - 94 GLU 137 ASP 139 -1.40963 - 95 GLU 137 ARG 140 -0.57560 - 96 ALA 138 ARG 140 -1.40807 - 97 ALA 138 LYS 141 -0.59729 - 98 ASP 139 LYS 141 -1.21781 - 99 ASP 139 PHE 142 -0.48919 -100 ARG 140 PHE 142 -0.81417 -101 ARG 140 GLU 143 -0.43842 -102 LYS 141 GLU 143 -1.31548 -103 LYS 141 GLU 144 -0.38320 -104 PHE 142 GLU 144 -0.79248 -105 PHE 142 LEU 145 -0.35844 -106 GLU 143 LEU 145 -1.09510 -107 GLU 143 VAL 146 -0.39896 -108 GLU 144 VAL 146 -0.97324 -109 GLU 144 GLN 147 -0.39645 -110 LEU 145 GLN 147 -1.00221 -111 LEU 145 THR 148 -0.41725 -112 VAL 146 THR 148 -0.79278 -113 VAL 146 ARG 149 -0.46229 -114 GLN 147 ARG 149 -1.07891 -115 GLN 147 ASN 150 -0.45132 -116 THR 148 ASN 150 -0.87727 -117 THR 148 GLN 151 -0.30332 -118 ARG 149 GLN 151 -0.94372 -119 ARG 149 GLY 152 -0.40289 -120 ASN 150 GLY 152 -0.98164 -121 ASN 150 ASP 153 -0.37507 -122 GLN 151 ASP 153 -1.31871 -123 GLN 151 HIS 154 -0.65179 -124 GLY 152 HIS 154 -2.12727 -125 GLY 152 LEU 155 -0.80500 -126 ASP 153 LEU 155 -1.19817 -127 ASP 153 LEU 156 -0.49999 -128 HIS 154 LEU 156 -0.96957 -129 HIS 154 HIS 157 -0.46607 -130 LEU 155 HIS 157 -0.89117 -131 LEU 155 SER 158 -0.50228 -132 LEU 156 SER 158 -0.96960 -133 LEU 156 THR 159 -0.50406 -134 HIS 157 THR 159 -1.02597 -135 HIS 157 ARG 160 -0.34097 -136 SER 158 ARG 160 -0.79709 -137 SER 158 LYS 161 -0.45761 -138 THR 159 LYS 161 -1.12876 -139 ARG 160 GLN 162 -0.51724 -140 LYS 161 VAL 163 -1.04920 -141 LYS 161 GLU 164 -0.35353 -142 GLN 162 GLU 164 -0.94777 -143 GLN 162 GLU 165 -0.37101 -144 VAL 163 GLU 165 -1.11888 -145 VAL 163 ALA 166 -0.44567 -146 GLU 164 ALA 166 -1.02571 -147 ALA 166 ASP 168 -1.06674 -148 ALA 166 LYS 169 -0.45694 -149 GLY 167 LYS 169 -0.69393 -150 PRO 171 ASP 173 -1.19537 -151 PRO 171 ASP 174 -0.61057 -152 ALA 172 ASP 174 -1.30281 -153 ALA 172 LYS 175 -0.45505 -154 ASP 173 LYS 175 -0.88158 -155 ASP 174 THR 176 -0.70928 -156 LYS 175 ALA 177 -0.76995 -157 LYS 175 ILE 178 -0.36107 -158 THR 176 ILE 178 -0.92474 -159 THR 176 GLU 179 -0.39616 -160 ALA 177 GLU 179 -1.03915 -161 ALA 177 SER 180 -0.57545 -162 ILE 178 SER 180 -1.38055 -163 ILE 178 ALA 181 -0.63425 -164 GLU 179 ALA 181 -1.10818 -165 GLU 179 LEU 182 -0.42426 -166 SER 180 LEU 182 -0.97032 -167 SER 180 THR 183 -0.39106 -168 ALA 181 THR 183 -1.02571 -169 ALA 181 ALA 184 -0.49287 -170 LEU 182 ALA 184 -1.19112 -171 LEU 182 LEU 185 -0.50901 -172 THR 183 LEU 185 -1.12429 -173 THR 183 GLU 186 -0.40516 -174 ALA 184 GLU 186 -1.02710 -175 ALA 184 THR 187 -0.47469 -176 LEU 185 THR 187 -1.17044 -177 LEU 185 ALA 188 -0.48815 -178 GLU 186 ALA 188 -1.08155 -179 GLU 186 LEU 189 -0.35999 -180 THR 187 LEU 189 -1.11706 -181 ALA 188 LYS 190 -0.79694 -182 ASP 193 ALA 195 -1.07740 -183 ASP 193 ALA 196 -0.40572 -184 LYS 194 ALA 196 -1.14410 -185 LYS 194 ILE 197 -0.56385 -186 ALA 195 ILE 197 -1.28053 -187 ALA 195 GLU 198 -0.66355 -188 ALA 196 GLU 198 -1.27446 -189 ALA 196 ALA 199 -0.34460 -190 ILE 197 ALA 199 -0.71415 -191 ILE 197 LYS 200 -0.38971 -192 GLU 198 LYS 200 -1.17016 -193 GLU 198 MET 201 -0.47908 -194 ALA 199 MET 201 -1.17111 -195 ALA 199 GLN 202 -0.57021 -196 LYS 200 GLN 202 -1.93386 -197 LYS 200 GLU 203 -0.53746 -198 MET 201 GLU 203 -0.93578 -199 MET 201 LEU 204 -0.41789 -200 GLN 202 LEU 204 -1.27864 -201 GLN 202 ALA 205 -0.58869 -202 GLU 203 ALA 205 -1.14578 -203 GLU 203 GLN 206 -0.38500 -204 LEU 204 GLN 206 -0.95472 -205 LEU 204 VAL 207 -0.42734 -206 ALA 205 VAL 207 -0.75152 -207 SER 208 LYS 210 -0.84938 -208 SER 208 LEU 211 -0.35731 -209 GLN 209 LEU 211 -0.80990 -210 GLN 209 MET 212 -0.37007 -211 LYS 210 MET 212 -1.24858 -212 LYS 210 GLU 213 -0.48797 -213 LEU 211 GLU 213 -1.19140 -214 LEU 211 ILE 214 -0.58856 -215 MET 212 ILE 214 -1.09358 -216 MET 212 ALA 215 -0.51554 -217 GLU 213 ALA 215 -0.96950 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.58028 - 2 VAL 7 ASN 28 -0.67777 - 3 PRO 9 LYS 27 -0.44801 - 4 LEU 10 ALA 26 -0.46649 - 5 LEU 10 GLY 56 -0.32189 - 6 SER 11 ILE 25 -0.74676 - 7 SER 11 GLN 55 -0.99900 - 8 LEU 12 THR 23 -0.48455 - 9 LEU 12 LEU 54 -0.53711 - 10 GLY 13 VAL 53 -0.48332 - 11 ILE 14 MET 21 -0.30597 - 12 GLU 15 VAL 20 -1.05694 - 13 THR 16 GLY 18 -1.54926 - 14 VAL 20 ARG 60 -0.67346 - 15 PRO 32 ILE 91 -0.47709 - 16 THR 33 ASP 90 -0.49439 - 17 LYS 34 PHE 89 -0.44815 - 18 HIS 35 THR 88 -0.51916 - 19 SER 36 VAL 87 -0.52431 - 20 PHE 39 ARG 219 -0.91058 - 21 THR 41 ARG 80 -0.32981 - 22 GLU 43 ASN 45 -0.74852 - 23 GLU 43 PRO 79 -0.40556 - 24 ASP 44 ALA 78 -0.31902 - 25 SER 47 GLY 74 -0.35242 - 26 ALA 48 LEU 72 -0.38794 - 27 VAL 49 ASN 71 -0.33523 - 28 VAL 49 THR 223 -0.67645 - 29 SER 50 PHE 70 -0.77848 - 30 ILE 51 GLN 69 -0.77586 - 31 HIS 52 GLY 68 -0.71146 - 32 VAL 53 SER 66 -1.12662 - 33 LEU 54 LYS 65 -0.59246 - 34 ARG 60 ALA 62 -0.99665 - 35 ALA 61 ASP 63 -0.88073 - 36 PRO 79 GLY 81 -0.53628 - 37 ILE 85 ALA 101 -0.71958 - 38 PHE 89 HIS 98 -0.43751 - 39 ASP 90 LEU 97 -0.74262 - 40 ILE 91 GLY 95 -0.44039 - 41 ASP 92 ASP 94 -0.91680 - 42 ILE 96 ILE 114 -0.34921 - 43 LEU 97 THR 113 -0.52762 - 44 HIS 98 ILE 112 -0.52889 - 45 VAL 99 LYS 111 -0.44295 - 46 SER 100 GLU 109 -0.49700 - 47 ALA 101 LYS 108 -0.46892 - 48 LYS 102 GLY 107 -0.94688 - 49 ASP 103 ASN 105 -0.63265 - 50 LYS 115 SER 117 -0.93700 - 51 LEU 120 GLU 124 -0.38305 - 52 ASN 121 ASP 123 -1.06938 - 53 ASN 121 GLU 124 -0.45934 - 54 GLU 122 GLU 124 -0.95784 - 55 GLU 122 ILE 125 -0.42690 - 56 ASP 123 ILE 125 -1.19295 - 57 ASP 123 GLN 126 -0.45897 - 58 GLU 124 GLN 126 -1.50071 - 59 GLU 124 LYS 127 -0.52607 - 60 ILE 125 LYS 127 -1.03785 - 61 ILE 125 MET 128 -0.38278 - 62 GLN 126 MET 128 -1.02432 - 63 GLN 126 VAL 129 -0.60429 - 64 LYS 127 VAL 129 -1.46974 - 65 LYS 127 ARG 130 -0.66485 - 66 MET 128 ARG 130 -1.05198 - 67 MET 128 ASP 131 -0.49188 - 68 VAL 129 ASP 131 -0.83658 - 69 ARG 130 ALA 132 -0.62750 - 70 ARG 130 GLU 133 -0.34855 - 71 ASP 131 GLU 133 -1.37694 - 72 ASP 131 ALA 134 -0.46241 - 73 ALA 132 ALA 134 -0.92882 - 74 ALA 132 ASN 135 -0.47179 - 75 GLU 133 ASN 135 -0.93690 - 76 ASN 135 GLU 137 -1.33493 - 77 ASN 135 ALA 138 -0.50200 - 78 ALA 136 ALA 138 -1.04906 - 79 ALA 136 ASP 139 -0.52392 - 80 GLU 137 ASP 139 -1.40963 - 81 GLU 137 ARG 140 -0.57560 - 82 ALA 138 ARG 140 -1.40807 - 83 ALA 138 LYS 141 -0.59729 - 84 ASP 139 LYS 141 -1.21781 - 85 ASP 139 PHE 142 -0.48919 - 86 ARG 140 PHE 142 -0.81417 - 87 ARG 140 GLU 143 -0.43842 - 88 LYS 141 GLU 143 -1.31548 - 89 LYS 141 GLU 144 -0.38320 - 90 PHE 142 GLU 144 -0.79248 - 91 PHE 142 LEU 145 -0.35844 - 92 GLU 143 LEU 145 -1.09510 - 93 GLU 143 VAL 146 -0.39896 - 94 GLU 144 VAL 146 -0.97324 - 95 GLU 144 GLN 147 -0.39645 - 96 LEU 145 GLN 147 -1.00221 - 97 LEU 145 THR 148 -0.41725 - 98 VAL 146 THR 148 -0.79278 - 99 VAL 146 ARG 149 -0.46229 -100 GLN 147 ARG 149 -1.07891 -101 GLN 147 ASN 150 -0.45132 -102 THR 148 ASN 150 -0.87727 -103 THR 148 GLN 151 -0.30332 -104 ARG 149 GLN 151 -0.94372 -105 ARG 149 GLY 152 -0.40289 -106 ASN 150 GLY 152 -0.98164 -107 ASN 150 ASP 153 -0.37507 -108 GLN 151 ASP 153 -1.31871 -109 GLN 151 HIS 154 -0.65179 -110 GLY 152 HIS 154 -2.12727 -111 GLY 152 LEU 155 -0.80500 -112 ASP 153 LEU 155 -1.19817 -113 ASP 153 LEU 156 -0.49999 -114 HIS 154 LEU 156 -0.96957 -115 HIS 154 HIS 157 -0.46607 -116 LEU 155 HIS 157 -0.89117 -117 LEU 155 SER 158 -0.50228 -118 LEU 156 SER 158 -0.96960 -119 LEU 156 THR 159 -0.50406 -120 HIS 157 THR 159 -1.02597 -121 HIS 157 ARG 160 -0.34097 -122 SER 158 ARG 160 -0.79709 -123 SER 158 LYS 161 -0.45761 -124 THR 159 LYS 161 -1.12876 -125 ARG 160 GLN 162 -0.51724 -126 LYS 161 VAL 163 -1.04920 -127 LYS 161 GLU 164 -0.35353 -128 GLN 162 GLU 164 -0.94777 -129 GLN 162 GLU 165 -0.37101 -130 VAL 163 GLU 165 -1.11888 -131 VAL 163 ALA 166 -0.44567 -132 GLU 164 ALA 166 -1.02571 -133 ALA 166 ASP 168 -1.06674 -134 ALA 166 LYS 169 -0.45694 -135 GLY 167 LYS 169 -0.69393 -136 PRO 171 ASP 173 -1.19537 -137 PRO 171 ASP 174 -0.61057 -138 ALA 172 ASP 174 -1.30281 -139 ALA 172 LYS 175 -0.45505 -140 ASP 173 LYS 175 -0.88158 -141 ASP 174 THR 176 -0.70928 -142 LYS 175 ALA 177 -0.76995 -143 LYS 175 ILE 178 -0.36107 -144 THR 176 ILE 178 -0.92474 -145 THR 176 GLU 179 -0.39616 -146 ALA 177 GLU 179 -1.03915 -147 ALA 177 SER 180 -0.57545 -148 ILE 178 SER 180 -1.38055 -149 ILE 178 ALA 181 -0.63425 -150 GLU 179 ALA 181 -1.10818 -151 GLU 179 LEU 182 -0.42426 -152 SER 180 LEU 182 -0.97032 -153 SER 180 THR 183 -0.39106 -154 ALA 181 THR 183 -1.02571 -155 ALA 181 ALA 184 -0.49287 -156 LEU 182 ALA 184 -1.19112 -157 LEU 182 LEU 185 -0.50901 -158 THR 183 LEU 185 -1.12429 -159 THR 183 GLU 186 -0.40516 -160 ALA 184 GLU 186 -1.02710 -161 ALA 184 THR 187 -0.47469 -162 LEU 185 THR 187 -1.17044 -163 LEU 185 ALA 188 -0.48815 -164 GLU 186 ALA 188 -1.08155 -165 GLU 186 LEU 189 -0.35999 -166 THR 187 LEU 189 -1.11706 -167 ALA 188 LYS 190 -0.79694 -168 ASP 193 ALA 195 -1.07740 -169 ASP 193 ALA 196 -0.40572 -170 LYS 194 ALA 196 -1.14410 -171 LYS 194 ILE 197 -0.56385 -172 ALA 195 ILE 197 -1.28053 -173 ALA 195 GLU 198 -0.66355 -174 ALA 196 GLU 198 -1.27446 -175 ALA 196 ALA 199 -0.34460 -176 ILE 197 ALA 199 -0.71415 -177 ILE 197 LYS 200 -0.38971 -178 GLU 198 LYS 200 -1.17016 -179 GLU 198 MET 201 -0.47908 -180 ALA 199 MET 201 -1.17111 -181 ALA 199 GLN 202 -0.57021 -182 LYS 200 GLN 202 -1.93386 -183 LYS 200 GLU 203 -0.53746 -184 MET 201 GLU 203 -0.93578 -185 MET 201 LEU 204 -0.41789 -186 GLN 202 LEU 204 -1.27864 -187 GLN 202 ALA 205 -0.58869 -188 GLU 203 ALA 205 -1.14578 -189 GLU 203 GLN 206 -0.38500 -190 LEU 204 GLN 206 -0.95472 -191 LEU 204 VAL 207 -0.42734 -192 ALA 205 VAL 207 -0.75152 -193 SER 208 LYS 210 -0.84938 -194 SER 208 LEU 211 -0.35731 -195 GLN 209 LEU 211 -0.80990 -196 GLN 209 MET 212 -0.37007 -197 LYS 210 MET 212 -1.24858 -198 LYS 210 GLU 213 -0.48797 -199 LEU 211 GLU 213 -1.19140 -200 LEU 211 ILE 214 -0.58856 -201 MET 212 ILE 214 -1.09358 -202 MET 212 ALA 215 -0.51554 -203 GLU 213 ALA 215 -0.96950 -Helix 1 121 132 -Helix 2 135 162 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 47 52 72 67 -antiparallel beta 5 95 99 114 110 -antiparallel beta 6 99 102 109 106 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 32 37 92 87 - beta 48 53 73 68 - beta 96 100 115 111 - beta 100 103 110 107 - helix 122 133 - helix 136 163 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.365379417927271 1 - roznica 0.364919593906194 1 - roznica 0.364500597005907 1 - roznica 0.364122927285825 1 - roznica 0.363787182760524 1 - roznica 0.363494031549659 1 - roznica 0.363244182314249 1 - roznica 0.363038354062543 1 - roznica 0.362877246648030 1 -Velocities reset to random values, time 2.00 -Momenta zeroed out, time 2.00 - roznica 0.362769808720838 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 LEU 24 - 19 SER 11 ILE 25 - 20 SER 11 ALA 26 - 21 SER 11 LEU 54 - 22 SER 11 GLN 55 - 23 SER 11 GLY 56 - 24 LEU 12 THR 22 - 25 LEU 12 THR 23 - 26 LEU 12 LEU 24 - 27 LEU 12 VAL 53 - 28 LEU 12 LEU 54 - 29 LEU 12 GLN 55 - 30 GLY 13 MET 21 - 31 GLY 13 THR 22 - 32 GLY 13 THR 23 - 33 GLY 13 HIS 52 - 34 GLY 13 VAL 53 - 35 ILE 14 VAL 20 - 36 ILE 14 MET 21 - 37 ILE 14 ILE 51 - 38 ILE 14 HIS 52 - 39 GLU 15 MET 17 - 40 GLU 15 GLY 18 - 41 GLU 15 GLY 19 - 42 GLU 15 VAL 20 - 43 GLU 15 MET 21 - 44 GLU 15 LEU 221 - 45 THR 16 GLY 18 - 46 THR 16 GLY 19 - 47 THR 16 LEU 220 - 48 THR 16 LEU 221 - 49 MET 17 GLY 19 - 50 GLY 19 LYS 59 - 51 GLY 19 ARG 60 - 52 GLY 19 ALA 61 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 PRO 32 ASP 92 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 GLU 43 ARG 80 - 93 ASP 44 GLN 46 - 94 ASP 44 PRO 77 - 95 ASP 44 ALA 78 - 96 ASP 44 PRO 79 - 97 ASN 45 SER 47 - 98 ASN 45 PRO 77 - 99 GLN 46 ALA 48 -100 SER 47 ASP 73 -101 SER 47 GLY 74 -102 ALA 48 ASN 71 -103 ALA 48 LEU 72 -104 ALA 48 ASP 73 -105 ALA 48 THR 223 -106 VAL 49 PHE 70 -107 VAL 49 ASN 71 -108 VAL 49 LEU 222 -109 VAL 49 THR 223 -110 SER 50 GLN 69 -111 SER 50 PHE 70 -112 SER 50 ASN 71 -113 ILE 51 GLY 68 -114 ILE 51 GLN 69 -115 ILE 51 PHE 70 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 LEU 72 GLY 74 -138 ASP 73 ILE 75 -139 ILE 75 PRO 77 -140 ALA 78 ARG 80 -141 PRO 79 GLY 81 -142 ARG 80 MET 82 -143 GLY 81 PRO 83 -144 ILE 85 ALA 101 -145 ILE 85 LYS 102 -146 GLU 86 SER 100 -147 GLU 86 ALA 101 -148 VAL 87 VAL 99 -149 VAL 87 SER 100 -150 THR 88 HIS 98 -151 THR 88 VAL 99 -152 PHE 89 LEU 97 -153 PHE 89 HIS 98 -154 ASP 90 ILE 96 -155 ASP 90 LEU 97 -156 ILE 91 ALA 93 -157 ILE 91 ASP 94 -158 ILE 91 GLY 95 -159 ILE 91 ILE 96 -160 ILE 91 LEU 97 -161 ASP 92 ASP 94 -162 ASP 92 GLY 95 -163 ALA 93 GLY 95 -164 ASP 94 ILE 96 -165 GLY 95 LYS 115 -166 ILE 96 THR 113 -167 ILE 96 ILE 114 -168 ILE 96 LYS 115 -169 LEU 97 ILE 112 -170 LEU 97 THR 113 -171 HIS 98 LYS 111 -172 HIS 98 ILE 112 -173 HIS 98 THR 113 -174 VAL 99 GLN 110 -175 VAL 99 LYS 111 -176 SER 100 GLU 109 -177 SER 100 GLN 110 -178 ALA 101 LYS 108 -179 ALA 101 GLU 109 -180 LYS 102 LYS 104 -181 LYS 102 ASN 105 -182 LYS 102 SER 106 -183 LYS 102 GLY 107 -184 LYS 102 LYS 108 -185 ASP 103 ASN 105 -186 ASP 103 SER 106 -187 ASP 103 GLY 107 -188 LYS 104 SER 106 -189 ASN 105 GLY 107 -190 SER 106 LYS 108 -191 ILE 114 ALA 116 -192 ILE 114 SER 117 -193 LYS 115 SER 117 -194 ALA 116 SER 118 -195 LEU 120 GLU 122 -196 LEU 120 ASP 123 -197 LEU 120 GLU 124 -198 ASN 121 ASP 123 -199 ASN 121 GLU 124 -200 ASN 121 ILE 125 -201 GLU 122 GLU 124 -202 GLU 122 ILE 125 -203 ASP 123 ILE 125 -204 ASP 123 GLN 126 -205 GLU 124 GLN 126 -206 GLU 124 LYS 127 -207 ILE 125 LYS 127 -208 ILE 125 MET 128 -209 GLN 126 MET 128 -210 GLN 126 VAL 129 -211 GLN 126 ARG 130 -212 LYS 127 VAL 129 -213 LYS 127 ARG 130 -214 LYS 127 ASP 131 -215 MET 128 ARG 130 -216 MET 128 ASP 131 -217 MET 128 ALA 132 -218 VAL 129 ASP 131 -219 VAL 129 ALA 132 -220 ARG 130 ALA 132 -221 ARG 130 GLU 133 -222 ASP 131 GLU 133 -223 ASP 131 ALA 134 -224 ASP 131 ASN 135 -225 ALA 132 ALA 134 -226 ALA 132 ASN 135 -227 GLU 133 ASN 135 -228 ALA 134 ALA 136 -229 ASN 135 GLU 137 -230 ASN 135 ALA 138 -231 ASN 135 ASP 139 -232 ALA 136 ALA 138 -233 ALA 136 ASP 139 -234 ALA 136 ARG 140 -235 GLU 137 ASP 139 -236 GLU 137 ARG 140 -237 ALA 138 ARG 140 -238 ALA 138 LYS 141 -239 ALA 138 PHE 142 -240 ASP 139 LYS 141 -241 ASP 139 PHE 142 -242 ASP 139 GLU 143 -243 ARG 140 PHE 142 -244 ARG 140 GLU 143 -245 LYS 141 GLU 143 -246 LYS 141 GLU 144 -247 PHE 142 GLU 144 -248 PHE 142 LEU 145 -249 GLU 143 LEU 145 -250 GLU 143 VAL 146 -251 GLU 144 VAL 146 -252 GLU 144 GLN 147 -253 GLU 144 THR 148 -254 LEU 145 GLN 147 -255 LEU 145 THR 148 -256 LEU 145 ARG 149 -257 VAL 146 THR 148 -258 VAL 146 ARG 149 -259 VAL 146 ASN 150 -260 GLN 147 ARG 149 -261 GLN 147 ASN 150 -262 THR 148 ASN 150 -263 THR 148 GLN 151 -264 ARG 149 GLN 151 -265 ARG 149 GLY 152 -266 ASN 150 GLY 152 -267 ASN 150 ASP 153 -268 GLN 151 ASP 153 -269 GLN 151 HIS 154 -270 GLN 151 LEU 155 -271 GLY 152 HIS 154 -272 GLY 152 LEU 155 -273 GLY 152 LEU 156 -274 ASP 153 LEU 155 -275 ASP 153 LEU 156 -276 ASP 153 HIS 157 -277 HIS 154 LEU 156 -278 HIS 154 HIS 157 -279 HIS 154 SER 158 -280 LEU 155 HIS 157 -281 LEU 155 SER 158 -282 LEU 155 THR 159 -283 LEU 156 SER 158 -284 LEU 156 THR 159 -285 HIS 157 THR 159 -286 HIS 157 ARG 160 -287 SER 158 ARG 160 -288 SER 158 LYS 161 -289 THR 159 LYS 161 -290 THR 159 GLN 162 -291 ARG 160 GLN 162 -292 ARG 160 VAL 163 -293 LYS 161 VAL 163 -294 LYS 161 GLU 164 -295 GLN 162 GLU 164 -296 GLN 162 GLU 165 -297 VAL 163 GLU 165 -298 VAL 163 ALA 166 -299 GLU 164 ALA 166 -300 GLU 165 GLY 167 -301 ALA 166 ASP 168 -302 ALA 166 LYS 169 -303 GLY 167 LYS 169 -304 ASP 168 LEU 170 -305 LEU 170 ALA 172 -306 LEU 170 ASP 173 -307 LEU 170 ASP 174 -308 PRO 171 ASP 173 -309 PRO 171 ASP 174 -310 PRO 171 LYS 175 -311 ALA 172 ASP 174 -312 ALA 172 LYS 175 -313 ASP 173 LYS 175 -314 ASP 173 THR 176 -315 ASP 174 THR 176 -316 ASP 174 ALA 177 -317 LYS 175 ALA 177 -318 LYS 175 ILE 178 -319 THR 176 ILE 178 -320 THR 176 GLU 179 -321 THR 176 SER 180 -322 ALA 177 GLU 179 -323 ALA 177 SER 180 -324 ALA 177 ALA 181 -325 ILE 178 SER 180 -326 ILE 178 ALA 181 -327 ILE 178 LEU 182 -328 GLU 179 ALA 181 -329 GLU 179 LEU 182 -330 SER 180 LEU 182 -331 SER 180 THR 183 -332 ALA 181 THR 183 -333 ALA 181 ALA 184 -334 ALA 181 LEU 185 -335 LEU 182 ALA 184 -336 LEU 182 LEU 185 -337 THR 183 LEU 185 -338 THR 183 GLU 186 -339 ALA 184 GLU 186 -340 ALA 184 THR 187 -341 ALA 184 ALA 188 -342 LEU 185 THR 187 -343 LEU 185 ALA 188 -344 GLU 186 ALA 188 -345 GLU 186 LEU 189 -346 THR 187 LEU 189 -347 THR 187 LYS 190 -348 ALA 188 LYS 190 -349 LEU 189 GLY 191 -350 GLY 191 ASP 193 -351 GLU 192 LYS 194 -352 ASP 193 ALA 195 -353 ASP 193 ALA 196 -354 LYS 194 ALA 196 -355 LYS 194 ILE 197 -356 LYS 194 GLU 198 -357 ALA 195 ILE 197 -358 ALA 195 GLU 198 -359 ALA 196 GLU 198 -360 ALA 196 ALA 199 -361 ILE 197 ALA 199 -362 ILE 197 LYS 200 -363 ILE 197 MET 201 -364 GLU 198 LYS 200 -365 GLU 198 MET 201 -366 ALA 199 MET 201 -367 ALA 199 GLN 202 -368 LYS 200 GLN 202 -369 LYS 200 GLU 203 -370 MET 201 GLU 203 -371 MET 201 LEU 204 -372 MET 201 ALA 205 -373 GLN 202 LEU 204 -374 GLN 202 ALA 205 -375 GLU 203 ALA 205 -376 GLU 203 GLN 206 -377 LEU 204 GLN 206 -378 LEU 204 VAL 207 -379 ALA 205 VAL 207 -380 ALA 205 SER 208 -381 GLN 206 SER 208 -382 VAL 207 GLN 209 -383 SER 208 LYS 210 -384 SER 208 LEU 211 -385 GLN 209 LEU 211 -386 GLN 209 MET 212 -387 LYS 210 MET 212 -388 LYS 210 GLU 213 -389 LYS 210 ILE 214 -390 LEU 211 GLU 213 -391 LEU 211 ILE 214 -392 LEU 211 ALA 215 -393 MET 212 ILE 214 -394 MET 212 ALA 215 -395 GLU 213 ALA 215 - Hairpins: - -LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -207.788848548522 - VDW energy between peptide-group centers: -396.603645993363 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.57330 - 2 VAL 7 ASN 28 -0.68554 - 3 VAL 7 THR 29 -0.64581 - 4 THR 8 LYS 27 -0.36369 - 5 PRO 9 LYS 27 -0.45130 - 6 LEU 10 ALA 26 -0.46130 - 7 LEU 10 GLN 55 -0.46493 - 8 LEU 10 GLY 56 -0.30126 - 9 SER 11 ILE 25 -0.77128 - 10 SER 11 GLN 55 -0.94603 - 11 LEU 12 THR 23 -0.48373 - 12 LEU 12 LEU 24 -0.44188 - 13 LEU 12 LEU 54 -0.54750 - 14 GLY 13 VAL 53 -0.44362 - 15 ILE 14 MET 21 -0.32230 - 16 GLU 15 GLY 19 -0.65309 - 17 GLU 15 VAL 20 -1.18163 - 18 THR 16 GLY 18 -1.66819 - 19 GLY 19 ARG 60 -0.64494 - 20 VAL 20 LYS 59 -0.44877 - 21 VAL 20 ARG 60 -0.68069 - 22 PRO 32 ILE 91 -0.47076 - 23 THR 33 ASP 90 -0.49126 - 24 LYS 34 THR 88 -0.31431 - 25 LYS 34 PHE 89 -0.45652 - 26 HIS 35 THR 88 -0.50970 - 27 SER 36 VAL 87 -0.50209 - 28 PHE 39 ARG 219 -0.91602 - 29 THR 41 ARG 80 -0.33344 - 30 GLU 43 ASN 45 -0.74908 - 31 GLU 43 PRO 79 -0.39047 - 32 ASP 44 ALA 78 -0.31657 - 33 SER 47 ASP 73 -0.34202 - 34 SER 47 GLY 74 -0.33459 - 35 ALA 48 LEU 72 -0.35244 - 36 VAL 49 ASN 71 -0.31913 - 37 VAL 49 THR 223 -0.67849 - 38 SER 50 PHE 70 -0.79138 - 39 ILE 51 GLN 69 -0.80813 - 40 HIS 52 GLY 68 -0.70285 - 41 VAL 53 SER 66 -1.10873 - 42 VAL 53 LEU 67 -0.30366 - 43 LEU 54 ASN 64 -0.40383 - 44 LEU 54 LYS 65 -0.59070 - 45 ARG 60 ALA 62 -0.97736 - 46 ALA 61 ASP 63 -0.87557 - 47 PRO 79 GLY 81 -0.52065 - 48 ILE 85 ALA 101 -0.79287 - 49 PHE 89 HIS 98 -0.43276 - 50 ASP 90 LEU 97 -0.74372 - 51 ILE 91 GLY 95 -0.44603 - 52 ILE 91 ILE 96 -0.41929 - 53 ASP 92 ASP 94 -0.90309 - 54 ILE 96 ILE 114 -0.35145 - 55 LEU 97 THR 113 -0.52499 - 56 HIS 98 ILE 112 -0.53357 - 57 VAL 99 LYS 111 -0.43154 - 58 SER 100 GLU 109 -0.50541 - 59 SER 100 GLN 110 -0.41881 - 60 ALA 101 LYS 108 -0.48136 - 61 LYS 102 GLY 107 -0.87853 - 62 LYS 102 LYS 108 -0.34655 - 63 ASP 103 ASN 105 -0.69979 - 64 LYS 115 SER 117 -0.93948 - 65 LEU 120 GLU 124 -0.37688 - 66 ASN 121 ASP 123 -1.04491 - 67 ASN 121 GLU 124 -0.44501 - 68 GLU 122 GLU 124 -0.94543 - 69 GLU 122 ILE 125 -0.43608 - 70 ASP 123 ILE 125 -1.27837 - 71 ASP 123 GLN 126 -0.48496 - 72 GLU 124 GLN 126 -1.59157 - 73 GLU 124 LYS 127 -0.56135 - 74 ILE 125 LYS 127 -1.05653 - 75 ILE 125 MET 128 -0.36536 - 76 GLN 126 MET 128 -0.96729 - 77 GLN 126 VAL 129 -0.54565 - 78 LYS 127 VAL 129 -1.33174 - 79 LYS 127 ARG 130 -0.62357 - 80 MET 128 ARG 130 -1.04008 - 81 MET 128 ASP 131 -0.48687 - 82 VAL 129 ASP 131 -0.84597 - 83 ARG 130 ALA 132 -0.66462 - 84 ARG 130 GLU 133 -0.36973 - 85 ASP 131 GLU 133 -1.42152 - 86 ASP 131 ALA 134 -0.46899 - 87 ALA 132 ALA 134 -0.91851 - 88 ALA 132 ASN 135 -0.44761 - 89 GLU 133 ASN 135 -0.89281 - 90 ASN 135 GLU 137 -1.43055 - 91 ASN 135 ALA 138 -0.50753 - 92 ALA 136 ALA 138 -1.04430 - 93 ALA 136 ASP 139 -0.50534 - 94 GLU 137 ASP 139 -1.34856 - 95 GLU 137 ARG 140 -0.54852 - 96 ALA 138 ARG 140 -1.42266 - 97 ALA 138 LYS 141 -0.58823 - 98 ASP 139 LYS 141 -1.22654 - 99 ASP 139 PHE 142 -0.51874 -100 ARG 140 PHE 142 -0.85830 -101 ARG 140 GLU 143 -0.46042 -102 LYS 141 GLU 143 -1.35275 -103 LYS 141 GLU 144 -0.38187 -104 PHE 142 GLU 144 -0.77110 -105 PHE 142 LEU 145 -0.34401 -106 GLU 143 LEU 145 -1.03667 -107 GLU 143 VAL 146 -0.38219 -108 GLU 144 VAL 146 -0.97460 -109 GLU 144 GLN 147 -0.39379 -110 LEU 145 GLN 147 -1.01418 -111 LEU 145 THR 148 -0.44478 -112 VAL 146 THR 148 -0.80210 -113 VAL 146 ARG 149 -0.48453 -114 GLN 147 ARG 149 -1.12861 -115 GLN 147 ASN 150 -0.44907 -116 THR 148 ASN 150 -0.80561 -117 ARG 149 GLN 151 -0.88381 -118 ARG 149 GLY 152 -0.37829 -119 ASN 150 GLY 152 -0.96793 -120 ASN 150 ASP 153 -0.38001 -121 GLN 151 ASP 153 -1.35331 -122 GLN 151 HIS 154 -0.66059 -123 GLY 152 HIS 154 -2.11960 -124 GLY 152 LEU 155 -0.81055 -125 ASP 153 LEU 155 -1.19774 -126 ASP 153 LEU 156 -0.50077 -127 HIS 154 LEU 156 -0.99139 -128 HIS 154 HIS 157 -0.47757 -129 LEU 155 HIS 157 -0.90458 -130 LEU 155 SER 158 -0.50256 -131 LEU 156 SER 158 -0.96059 -132 LEU 156 THR 159 -0.50790 -133 HIS 157 THR 159 -1.03772 -134 HIS 157 ARG 160 -0.34550 -135 SER 158 ARG 160 -0.77640 -136 SER 158 LYS 161 -0.44973 -137 THR 159 LYS 161 -1.10978 -138 LYS 161 VAL 163 -1.09831 -139 LYS 161 GLU 164 -0.38758 -140 GLN 162 GLU 164 -1.03817 -141 GLN 162 GLU 165 -0.38931 -142 VAL 163 GLU 165 -1.13679 -143 VAL 163 ALA 166 -0.43360 -144 GLU 164 ALA 166 -0.96294 -145 ALA 166 ASP 168 -1.05692 -146 ALA 166 LYS 169 -0.45127 -147 GLY 167 LYS 169 -0.70065 -148 PRO 171 ASP 173 -1.20156 -149 PRO 171 ASP 174 -0.60834 -150 ALA 172 ASP 174 -1.31494 -151 ALA 172 LYS 175 -0.46260 -152 ASP 173 LYS 175 -0.90343 -153 ASP 174 THR 176 -0.71416 -154 LYS 175 ALA 177 -0.77814 -155 LYS 175 ILE 178 -0.36229 -156 THR 176 ILE 178 -0.95673 -157 THR 176 GLU 179 -0.39004 -158 ALA 177 GLU 179 -1.01416 -159 ALA 177 SER 180 -0.57280 -160 ILE 178 SER 180 -1.41664 -161 ILE 178 ALA 181 -0.63694 -162 GLU 179 ALA 181 -1.11959 -163 GLU 179 LEU 182 -0.42902 -164 SER 180 LEU 182 -0.97123 -165 SER 180 THR 183 -0.39303 -166 ALA 181 THR 183 -1.01836 -167 ALA 181 ALA 184 -0.49254 -168 LEU 182 ALA 184 -1.19780 -169 LEU 182 LEU 185 -0.51024 -170 THR 183 LEU 185 -1.12323 -171 THR 183 GLU 186 -0.40269 -172 ALA 184 GLU 186 -1.01858 -173 ALA 184 THR 187 -0.47389 -174 LEU 185 THR 187 -1.18085 -175 LEU 185 ALA 188 -0.49537 -176 GLU 186 ALA 188 -1.10291 -177 GLU 186 LEU 189 -0.36401 -178 THR 187 LEU 189 -1.11058 -179 ALA 188 LYS 190 -0.78371 -180 ASP 193 ALA 195 -1.07385 -181 ASP 193 ALA 196 -0.40995 -182 LYS 194 ALA 196 -1.17176 -183 LYS 194 ILE 197 -0.56539 -184 ALA 195 ILE 197 -1.27939 -185 ALA 195 GLU 198 -0.65848 -186 ALA 196 GLU 198 -1.23552 -187 ALA 196 ALA 199 -0.34764 -188 ILE 197 ALA 199 -0.73096 -189 ILE 197 LYS 200 -0.39278 -190 GLU 198 LYS 200 -1.15348 -191 GLU 198 MET 201 -0.47408 -192 ALA 199 MET 201 -1.15461 -193 ALA 199 GLN 202 -0.55436 -194 LYS 200 GLN 202 -1.94219 -195 LYS 200 GLU 203 -0.54060 -196 MET 201 GLU 203 -0.96484 -197 MET 201 LEU 204 -0.42939 -198 GLN 202 LEU 204 -1.32648 -199 GLN 202 ALA 205 -0.59596 -200 GLU 203 ALA 205 -1.14892 -201 GLU 203 GLN 206 -0.37927 -202 LEU 204 GLN 206 -0.93825 -203 LEU 204 VAL 207 -0.41931 -204 ALA 205 VAL 207 -0.75258 -205 SER 208 LYS 210 -0.86033 -206 SER 208 LEU 211 -0.36362 -207 GLN 209 LEU 211 -0.82325 -208 GLN 209 MET 212 -0.36953 -209 LYS 210 MET 212 -1.21514 -210 LYS 210 GLU 213 -0.47946 -211 LEU 211 GLU 213 -1.18253 -212 LEU 211 ILE 214 -0.58313 -213 MET 212 ILE 214 -1.08458 -214 MET 212 ALA 215 -0.51856 -215 GLU 213 ALA 215 -0.97663 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.57330 - 2 VAL 7 ASN 28 -0.68554 - 3 PRO 9 LYS 27 -0.45130 - 4 LEU 10 ALA 26 -0.46130 - 5 LEU 10 GLY 56 -0.30126 - 6 SER 11 ILE 25 -0.77128 - 7 SER 11 GLN 55 -0.94603 - 8 LEU 12 THR 23 -0.48373 - 9 LEU 12 LEU 54 -0.54750 - 10 GLY 13 VAL 53 -0.44362 - 11 ILE 14 MET 21 -0.32230 - 12 GLU 15 VAL 20 -1.18163 - 13 THR 16 GLY 18 -1.66819 - 14 VAL 20 ARG 60 -0.68069 - 15 PRO 32 ILE 91 -0.47076 - 16 THR 33 ASP 90 -0.49126 - 17 LYS 34 PHE 89 -0.45652 - 18 HIS 35 THR 88 -0.50970 - 19 SER 36 VAL 87 -0.50209 - 20 PHE 39 ARG 219 -0.91602 - 21 THR 41 ARG 80 -0.33344 - 22 GLU 43 ASN 45 -0.74908 - 23 GLU 43 PRO 79 -0.39047 - 24 ASP 44 ALA 78 -0.31657 - 25 SER 47 ASP 73 -0.34202 - 26 ALA 48 LEU 72 -0.35244 - 27 VAL 49 ASN 71 -0.31913 - 28 VAL 49 THR 223 -0.67849 - 29 SER 50 PHE 70 -0.79138 - 30 ILE 51 GLN 69 -0.80813 - 31 HIS 52 GLY 68 -0.70285 - 32 VAL 53 SER 66 -1.10873 - 33 LEU 54 LYS 65 -0.59070 - 34 ARG 60 ALA 62 -0.97736 - 35 ALA 61 ASP 63 -0.87557 - 36 PRO 79 GLY 81 -0.52065 - 37 ILE 85 ALA 101 -0.79287 - 38 PHE 89 HIS 98 -0.43276 - 39 ASP 90 LEU 97 -0.74372 - 40 ILE 91 GLY 95 -0.44603 - 41 ASP 92 ASP 94 -0.90309 - 42 ILE 96 ILE 114 -0.35145 - 43 LEU 97 THR 113 -0.52499 - 44 HIS 98 ILE 112 -0.53357 - 45 VAL 99 LYS 111 -0.43154 - 46 SER 100 GLU 109 -0.50541 - 47 ALA 101 LYS 108 -0.48136 - 48 LYS 102 GLY 107 -0.87853 - 49 ASP 103 ASN 105 -0.69979 - 50 LYS 115 SER 117 -0.93948 - 51 LEU 120 GLU 124 -0.37688 - 52 ASN 121 ASP 123 -1.04491 - 53 ASN 121 GLU 124 -0.44501 - 54 GLU 122 GLU 124 -0.94543 - 55 GLU 122 ILE 125 -0.43608 - 56 ASP 123 ILE 125 -1.27837 - 57 ASP 123 GLN 126 -0.48496 - 58 GLU 124 GLN 126 -1.59157 - 59 GLU 124 LYS 127 -0.56135 - 60 ILE 125 LYS 127 -1.05653 - 61 ILE 125 MET 128 -0.36536 - 62 GLN 126 MET 128 -0.96729 - 63 GLN 126 VAL 129 -0.54565 - 64 LYS 127 VAL 129 -1.33174 - 65 LYS 127 ARG 130 -0.62357 - 66 MET 128 ARG 130 -1.04008 - 67 MET 128 ASP 131 -0.48687 - 68 VAL 129 ASP 131 -0.84597 - 69 ARG 130 ALA 132 -0.66462 - 70 ARG 130 GLU 133 -0.36973 - 71 ASP 131 GLU 133 -1.42152 - 72 ASP 131 ALA 134 -0.46899 - 73 ALA 132 ALA 134 -0.91851 - 74 ALA 132 ASN 135 -0.44761 - 75 GLU 133 ASN 135 -0.89281 - 76 ASN 135 GLU 137 -1.43055 - 77 ASN 135 ALA 138 -0.50753 - 78 ALA 136 ALA 138 -1.04430 - 79 ALA 136 ASP 139 -0.50534 - 80 GLU 137 ASP 139 -1.34856 - 81 GLU 137 ARG 140 -0.54852 - 82 ALA 138 ARG 140 -1.42266 - 83 ALA 138 LYS 141 -0.58823 - 84 ASP 139 LYS 141 -1.22654 - 85 ASP 139 PHE 142 -0.51874 - 86 ARG 140 PHE 142 -0.85830 - 87 ARG 140 GLU 143 -0.46042 - 88 LYS 141 GLU 143 -1.35275 - 89 LYS 141 GLU 144 -0.38187 - 90 PHE 142 GLU 144 -0.77110 - 91 PHE 142 LEU 145 -0.34401 - 92 GLU 143 LEU 145 -1.03667 - 93 GLU 143 VAL 146 -0.38219 - 94 GLU 144 VAL 146 -0.97460 - 95 GLU 144 GLN 147 -0.39379 - 96 LEU 145 GLN 147 -1.01418 - 97 LEU 145 THR 148 -0.44478 - 98 VAL 146 THR 148 -0.80210 - 99 VAL 146 ARG 149 -0.48453 -100 GLN 147 ARG 149 -1.12861 -101 GLN 147 ASN 150 -0.44907 -102 THR 148 ASN 150 -0.80561 -103 ARG 149 GLN 151 -0.88381 -104 ARG 149 GLY 152 -0.37829 -105 ASN 150 GLY 152 -0.96793 -106 ASN 150 ASP 153 -0.38001 -107 GLN 151 ASP 153 -1.35331 -108 GLN 151 HIS 154 -0.66059 -109 GLY 152 HIS 154 -2.11960 -110 GLY 152 LEU 155 -0.81055 -111 ASP 153 LEU 155 -1.19774 -112 ASP 153 LEU 156 -0.50077 -113 HIS 154 LEU 156 -0.99139 -114 HIS 154 HIS 157 -0.47757 -115 LEU 155 HIS 157 -0.90458 -116 LEU 155 SER 158 -0.50256 -117 LEU 156 SER 158 -0.96059 -118 LEU 156 THR 159 -0.50790 -119 HIS 157 THR 159 -1.03772 -120 HIS 157 ARG 160 -0.34550 -121 SER 158 ARG 160 -0.77640 -122 SER 158 LYS 161 -0.44973 -123 THR 159 LYS 161 -1.10978 -124 LYS 161 VAL 163 -1.09831 -125 LYS 161 GLU 164 -0.38758 -126 GLN 162 GLU 164 -1.03817 -127 GLN 162 GLU 165 -0.38931 -128 VAL 163 GLU 165 -1.13679 -129 VAL 163 ALA 166 -0.43360 -130 GLU 164 ALA 166 -0.96294 -131 ALA 166 ASP 168 -1.05692 -132 ALA 166 LYS 169 -0.45127 -133 GLY 167 LYS 169 -0.70065 -134 PRO 171 ASP 173 -1.20156 -135 PRO 171 ASP 174 -0.60834 -136 ALA 172 ASP 174 -1.31494 -137 ALA 172 LYS 175 -0.46260 -138 ASP 173 LYS 175 -0.90343 -139 ASP 174 THR 176 -0.71416 -140 LYS 175 ALA 177 -0.77814 -141 LYS 175 ILE 178 -0.36229 -142 THR 176 ILE 178 -0.95673 -143 THR 176 GLU 179 -0.39004 -144 ALA 177 GLU 179 -1.01416 -145 ALA 177 SER 180 -0.57280 -146 ILE 178 SER 180 -1.41664 -147 ILE 178 ALA 181 -0.63694 -148 GLU 179 ALA 181 -1.11959 -149 GLU 179 LEU 182 -0.42902 -150 SER 180 LEU 182 -0.97123 -151 SER 180 THR 183 -0.39303 -152 ALA 181 THR 183 -1.01836 -153 ALA 181 ALA 184 -0.49254 -154 LEU 182 ALA 184 -1.19780 -155 LEU 182 LEU 185 -0.51024 -156 THR 183 LEU 185 -1.12323 -157 THR 183 GLU 186 -0.40269 -158 ALA 184 GLU 186 -1.01858 -159 ALA 184 THR 187 -0.47389 -160 LEU 185 THR 187 -1.18085 -161 LEU 185 ALA 188 -0.49537 -162 GLU 186 ALA 188 -1.10291 -163 GLU 186 LEU 189 -0.36401 -164 THR 187 LEU 189 -1.11058 -165 ALA 188 LYS 190 -0.78371 -166 ASP 193 ALA 195 -1.07385 -167 ASP 193 ALA 196 -0.40995 -168 LYS 194 ALA 196 -1.17176 -169 LYS 194 ILE 197 -0.56539 -170 ALA 195 ILE 197 -1.27939 -171 ALA 195 GLU 198 -0.65848 -172 ALA 196 GLU 198 -1.23552 -173 ALA 196 ALA 199 -0.34764 -174 ILE 197 ALA 199 -0.73096 -175 ILE 197 LYS 200 -0.39278 -176 GLU 198 LYS 200 -1.15348 -177 GLU 198 MET 201 -0.47408 -178 ALA 199 MET 201 -1.15461 -179 ALA 199 GLN 202 -0.55436 -180 LYS 200 GLN 202 -1.94219 -181 LYS 200 GLU 203 -0.54060 -182 MET 201 GLU 203 -0.96484 -183 MET 201 LEU 204 -0.42939 -184 GLN 202 LEU 204 -1.32648 -185 GLN 202 ALA 205 -0.59596 -186 GLU 203 ALA 205 -1.14892 -187 GLU 203 GLN 206 -0.37927 -188 LEU 204 GLN 206 -0.93825 -189 LEU 204 VAL 207 -0.41931 -190 ALA 205 VAL 207 -0.75258 -191 SER 208 LYS 210 -0.86033 -192 SER 208 LEU 211 -0.36362 -193 GLN 209 LEU 211 -0.82325 -194 GLN 209 MET 212 -0.36953 -195 LYS 210 MET 212 -1.21514 -196 LYS 210 GLU 213 -0.47946 -197 LEU 211 GLU 213 -1.18253 -198 LEU 211 ILE 214 -0.58313 -199 MET 212 ILE 214 -1.08458 -200 MET 212 ALA 215 -0.51856 -201 GLU 213 ALA 215 -0.97663 -Helix 1 121 132 -Helix 2 135 151 -Helix 3 152 162 -Helix 4 174 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 46 52 73 67 -antiparallel beta 5 95 99 114 110 -antiparallel beta 6 99 102 109 106 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 32 37 92 87 - beta 47 53 74 68 - beta 96 100 115 111 - beta 100 103 110 107 - helix 122 133 - helix 136 152 - helix 153 163 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.362750774864746 1 - roznica 0.362719536298649 1 - roznica 0.362676760400893 1 - roznica 0.362623556389823 1 - roznica 0.362561442162345 1 - roznica 0.362492307277748 1 - roznica 0.362418375472555 1 - roznica 0.362342166100382 1 - roznica 0.362266453940978 1 - roznica 0.362194227355245 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 LEU 24 - 19 SER 11 ILE 25 - 20 SER 11 ALA 26 - 21 SER 11 LEU 54 - 22 SER 11 GLN 55 - 23 SER 11 GLY 56 - 24 LEU 12 THR 22 - 25 LEU 12 THR 23 - 26 LEU 12 LEU 24 - 27 LEU 12 VAL 53 - 28 LEU 12 LEU 54 - 29 LEU 12 GLN 55 - 30 GLY 13 MET 21 - 31 GLY 13 THR 22 - 32 GLY 13 THR 23 - 33 GLY 13 HIS 52 - 34 GLY 13 VAL 53 - 35 ILE 14 VAL 20 - 36 ILE 14 MET 21 - 37 ILE 14 ILE 51 - 38 ILE 14 HIS 52 - 39 GLU 15 MET 17 - 40 GLU 15 GLY 18 - 41 GLU 15 GLY 19 - 42 GLU 15 VAL 20 - 43 GLU 15 MET 21 - 44 GLU 15 LEU 221 - 45 THR 16 GLY 18 - 46 THR 16 GLY 19 - 47 THR 16 LEU 220 - 48 THR 16 LEU 221 - 49 MET 17 GLY 19 - 50 GLY 19 LYS 59 - 51 GLY 19 ARG 60 - 52 GLY 19 ALA 61 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 PRO 32 ASP 92 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 GLU 43 ARG 80 - 93 ASP 44 GLN 46 - 94 ASP 44 PRO 77 - 95 ASP 44 ALA 78 - 96 ASP 44 PRO 79 - 97 ASN 45 SER 47 - 98 ASN 45 PRO 77 - 99 GLN 46 ALA 48 -100 SER 47 ASP 73 -101 SER 47 GLY 74 -102 ALA 48 ASN 71 -103 ALA 48 LEU 72 -104 ALA 48 ASP 73 -105 ALA 48 THR 223 -106 VAL 49 PHE 70 -107 VAL 49 ASN 71 -108 VAL 49 LEU 222 -109 VAL 49 THR 223 -110 SER 50 GLN 69 -111 SER 50 PHE 70 -112 SER 50 ASN 71 -113 ILE 51 GLY 68 -114 ILE 51 GLN 69 -115 ILE 51 PHE 70 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 LEU 72 GLY 74 -138 ASP 73 ILE 75 -139 ILE 75 PRO 77 -140 ALA 78 ARG 80 -141 PRO 79 GLY 81 -142 ARG 80 MET 82 -143 GLY 81 PRO 83 -144 ILE 85 ALA 101 -145 ILE 85 LYS 102 -146 GLU 86 SER 100 -147 GLU 86 ALA 101 -148 VAL 87 VAL 99 -149 VAL 87 SER 100 -150 THR 88 HIS 98 -151 THR 88 VAL 99 -152 PHE 89 LEU 97 -153 PHE 89 HIS 98 -154 ASP 90 ILE 96 -155 ASP 90 LEU 97 -156 ILE 91 ALA 93 -157 ILE 91 ASP 94 -158 ILE 91 GLY 95 -159 ILE 91 ILE 96 -160 ILE 91 LEU 97 -161 ASP 92 ASP 94 -162 ASP 92 GLY 95 -163 ALA 93 GLY 95 -164 ASP 94 ILE 96 -165 GLY 95 LYS 115 -166 ILE 96 THR 113 -167 ILE 96 ILE 114 -168 ILE 96 LYS 115 -169 LEU 97 ILE 112 -170 LEU 97 THR 113 -171 HIS 98 LYS 111 -172 HIS 98 ILE 112 -173 HIS 98 THR 113 -174 VAL 99 GLN 110 -175 VAL 99 LYS 111 -176 SER 100 GLU 109 -177 SER 100 GLN 110 -178 ALA 101 LYS 108 -179 ALA 101 GLU 109 -180 LYS 102 LYS 104 -181 LYS 102 ASN 105 -182 LYS 102 SER 106 -183 LYS 102 GLY 107 -184 LYS 102 LYS 108 -185 ASP 103 ASN 105 -186 ASP 103 SER 106 -187 ASP 103 GLY 107 -188 LYS 104 SER 106 -189 ASN 105 GLY 107 -190 SER 106 LYS 108 -191 ILE 114 ALA 116 -192 ILE 114 SER 117 -193 LYS 115 SER 117 -194 ALA 116 SER 118 -195 LEU 120 GLU 122 -196 LEU 120 ASP 123 -197 LEU 120 GLU 124 -198 ASN 121 ASP 123 -199 ASN 121 GLU 124 -200 ASN 121 ILE 125 -201 GLU 122 GLU 124 -202 GLU 122 ILE 125 -203 ASP 123 ILE 125 -204 ASP 123 GLN 126 -205 GLU 124 GLN 126 -206 GLU 124 LYS 127 -207 ILE 125 LYS 127 -208 ILE 125 MET 128 -209 GLN 126 MET 128 -210 GLN 126 VAL 129 -211 GLN 126 ARG 130 -212 LYS 127 VAL 129 -213 LYS 127 ARG 130 -214 LYS 127 ASP 131 -215 MET 128 ARG 130 -216 MET 128 ASP 131 -217 MET 128 ALA 132 -218 VAL 129 ASP 131 -219 VAL 129 ALA 132 -220 ARG 130 ALA 132 -221 ARG 130 GLU 133 -222 ASP 131 GLU 133 -223 ASP 131 ALA 134 -224 ASP 131 ASN 135 -225 ALA 132 ALA 134 -226 ALA 132 ASN 135 -227 GLU 133 ASN 135 -228 ALA 134 ALA 136 -229 ASN 135 GLU 137 -230 ASN 135 ALA 138 -231 ASN 135 ASP 139 -232 ALA 136 ALA 138 -233 ALA 136 ASP 139 -234 ALA 136 ARG 140 -235 GLU 137 ASP 139 -236 GLU 137 ARG 140 -237 ALA 138 ARG 140 -238 ALA 138 LYS 141 -239 ALA 138 PHE 142 -240 ASP 139 LYS 141 -241 ASP 139 PHE 142 -242 ASP 139 GLU 143 -243 ARG 140 PHE 142 -244 ARG 140 GLU 143 -245 LYS 141 GLU 143 -246 LYS 141 GLU 144 -247 PHE 142 GLU 144 -248 PHE 142 LEU 145 -249 GLU 143 LEU 145 -250 GLU 143 VAL 146 -251 GLU 144 VAL 146 -252 GLU 144 GLN 147 -253 GLU 144 THR 148 -254 LEU 145 GLN 147 -255 LEU 145 THR 148 -256 LEU 145 ARG 149 -257 VAL 146 THR 148 -258 VAL 146 ARG 149 -259 VAL 146 ASN 150 -260 GLN 147 ARG 149 -261 GLN 147 ASN 150 -262 THR 148 ASN 150 -263 THR 148 GLN 151 -264 ARG 149 GLN 151 -265 ARG 149 GLY 152 -266 ASN 150 GLY 152 -267 ASN 150 ASP 153 -268 GLN 151 ASP 153 -269 GLN 151 HIS 154 -270 GLN 151 LEU 155 -271 GLY 152 HIS 154 -272 GLY 152 LEU 155 -273 GLY 152 LEU 156 -274 ASP 153 LEU 155 -275 ASP 153 LEU 156 -276 ASP 153 HIS 157 -277 HIS 154 LEU 156 -278 HIS 154 HIS 157 -279 HIS 154 SER 158 -280 LEU 155 HIS 157 -281 LEU 155 SER 158 -282 LEU 155 THR 159 -283 LEU 156 SER 158 -284 LEU 156 THR 159 -285 HIS 157 THR 159 -286 HIS 157 ARG 160 -287 SER 158 ARG 160 -288 SER 158 LYS 161 -289 THR 159 LYS 161 -290 THR 159 GLN 162 -291 ARG 160 GLN 162 -292 ARG 160 VAL 163 -293 LYS 161 VAL 163 -294 LYS 161 GLU 164 -295 GLN 162 GLU 164 -296 GLN 162 GLU 165 -297 VAL 163 GLU 165 -298 VAL 163 ALA 166 -299 GLU 164 ALA 166 -300 GLU 165 GLY 167 -301 ALA 166 ASP 168 -302 ALA 166 LYS 169 -303 GLY 167 LYS 169 -304 ASP 168 LEU 170 -305 LEU 170 ALA 172 -306 LEU 170 ASP 173 -307 LEU 170 ASP 174 -308 PRO 171 ASP 173 -309 PRO 171 ASP 174 -310 PRO 171 LYS 175 -311 ALA 172 ASP 174 -312 ALA 172 LYS 175 -313 ASP 173 LYS 175 -314 ASP 173 THR 176 -315 ASP 174 THR 176 -316 ASP 174 ALA 177 -317 LYS 175 ALA 177 -318 LYS 175 ILE 178 -319 THR 176 ILE 178 -320 THR 176 GLU 179 -321 ALA 177 GLU 179 -322 ALA 177 SER 180 -323 ALA 177 ALA 181 -324 ILE 178 SER 180 -325 ILE 178 ALA 181 -326 ILE 178 LEU 182 -327 GLU 179 ALA 181 -328 GLU 179 LEU 182 -329 SER 180 LEU 182 -330 SER 180 THR 183 -331 ALA 181 THR 183 -332 ALA 181 ALA 184 -333 ALA 181 LEU 185 -334 LEU 182 ALA 184 -335 LEU 182 LEU 185 -336 THR 183 LEU 185 -337 THR 183 GLU 186 -338 ALA 184 GLU 186 -339 ALA 184 THR 187 -340 ALA 184 ALA 188 -341 LEU 185 THR 187 -342 LEU 185 ALA 188 -343 GLU 186 ALA 188 -344 GLU 186 LEU 189 -345 THR 187 LEU 189 -346 THR 187 LYS 190 -347 ALA 188 LYS 190 -348 LEU 189 GLY 191 -349 GLY 191 ASP 193 -350 GLU 192 LYS 194 -351 ASP 193 ALA 195 -352 ASP 193 ALA 196 -353 LYS 194 ALA 196 -354 LYS 194 ILE 197 -355 LYS 194 GLU 198 -356 ALA 195 ILE 197 -357 ALA 195 GLU 198 -358 ALA 196 GLU 198 -359 ALA 196 ALA 199 -360 ILE 197 ALA 199 -361 ILE 197 LYS 200 -362 ILE 197 MET 201 -363 GLU 198 LYS 200 -364 GLU 198 MET 201 -365 ALA 199 MET 201 -366 ALA 199 GLN 202 -367 LYS 200 GLN 202 -368 LYS 200 GLU 203 -369 MET 201 GLU 203 -370 MET 201 LEU 204 -371 MET 201 ALA 205 -372 GLN 202 LEU 204 -373 GLN 202 ALA 205 -374 GLU 203 ALA 205 -375 GLU 203 GLN 206 -376 LEU 204 GLN 206 -377 LEU 204 VAL 207 -378 ALA 205 VAL 207 -379 ALA 205 SER 208 -380 GLN 206 SER 208 -381 VAL 207 GLN 209 -382 SER 208 LYS 210 -383 SER 208 LEU 211 -384 GLN 209 LEU 211 -385 GLN 209 MET 212 -386 LYS 210 MET 212 -387 LYS 210 GLU 213 -388 LYS 210 ILE 214 -389 LEU 211 GLU 213 -390 LEU 211 ILE 214 -391 LEU 211 ALA 215 -392 MET 212 ILE 214 -393 MET 212 ALA 215 -394 GLU 213 ALA 215 - Hairpins: - -LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -207.900997458395 - VDW energy between peptide-group centers: -396.350807185896 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.57889 - 2 VAL 7 ASN 28 -0.68373 - 3 VAL 7 THR 29 -0.64876 - 4 THR 8 LYS 27 -0.36229 - 5 PRO 9 LYS 27 -0.44893 - 6 LEU 10 ALA 26 -0.46584 - 7 LEU 10 GLN 55 -0.46596 - 8 LEU 10 GLY 56 -0.30047 - 9 SER 11 ILE 25 -0.78007 - 10 SER 11 GLN 55 -0.94509 - 11 LEU 12 THR 23 -0.48548 - 12 LEU 12 LEU 24 -0.44423 - 13 LEU 12 LEU 54 -0.54331 - 14 GLY 13 VAL 53 -0.44055 - 15 ILE 14 MET 21 -0.32293 - 16 GLU 15 GLY 19 -0.65260 - 17 GLU 15 VAL 20 -1.15983 - 18 THR 16 GLY 18 -1.67773 - 19 GLY 19 ARG 60 -0.64238 - 20 VAL 20 LYS 59 -0.44905 - 21 VAL 20 ARG 60 -0.68569 - 22 PRO 32 ILE 91 -0.46500 - 23 THR 33 ASP 90 -0.49028 - 24 LYS 34 THR 88 -0.31480 - 25 LYS 34 PHE 89 -0.45521 - 26 HIS 35 THR 88 -0.50930 - 27 SER 36 VAL 87 -0.49889 - 28 PHE 39 ARG 219 -0.90906 - 29 THR 41 ARG 80 -0.33410 - 30 GLU 43 ASN 45 -0.73877 - 31 GLU 43 PRO 79 -0.39800 - 32 ASP 44 ALA 78 -0.31241 - 33 SER 47 ASP 73 -0.34143 - 34 SER 47 GLY 74 -0.33636 - 35 ALA 48 LEU 72 -0.35467 - 36 VAL 49 ASN 71 -0.31945 - 37 VAL 49 THR 223 -0.67926 - 38 SER 50 PHE 70 -0.78969 - 39 ILE 51 GLN 69 -0.80141 - 40 HIS 52 GLY 68 -0.70316 - 41 VAL 53 SER 66 -1.11649 - 42 VAL 53 LEU 67 -0.30190 - 43 LEU 54 ASN 64 -0.40207 - 44 LEU 54 LYS 65 -0.59134 - 45 ARG 60 ALA 62 -0.98077 - 46 ALA 61 ASP 63 -0.87637 - 47 PRO 79 GLY 81 -0.51861 - 48 ILE 85 ALA 101 -0.78734 - 49 PHE 89 HIS 98 -0.43388 - 50 ASP 90 LEU 97 -0.73867 - 51 ILE 91 GLY 95 -0.44490 - 52 ILE 91 ILE 96 -0.41982 - 53 ASP 92 ASP 94 -0.90391 - 54 ILE 96 ILE 114 -0.35172 - 55 LEU 97 THR 113 -0.51949 - 56 HIS 98 ILE 112 -0.53570 - 57 VAL 99 LYS 111 -0.43375 - 58 SER 100 GLU 109 -0.50142 - 59 SER 100 GLN 110 -0.41984 - 60 ALA 101 LYS 108 -0.47497 - 61 LYS 102 GLY 107 -0.86365 - 62 LYS 102 LYS 108 -0.34393 - 63 ASP 103 ASN 105 -0.69759 - 64 LYS 115 SER 117 -0.95193 - 65 LEU 120 GLU 124 -0.37768 - 66 ASN 121 ASP 123 -1.05092 - 67 ASN 121 GLU 124 -0.44961 - 68 GLU 122 GLU 124 -0.97248 - 69 GLU 122 ILE 125 -0.43664 - 70 ASP 123 ILE 125 -1.24993 - 71 ASP 123 GLN 126 -0.48070 - 72 GLU 124 GLN 126 -1.59829 - 73 GLU 124 LYS 127 -0.56090 - 74 ILE 125 LYS 127 -1.07833 - 75 ILE 125 MET 128 -0.36878 - 76 GLN 126 MET 128 -0.98512 - 77 GLN 126 VAL 129 -0.55256 - 78 LYS 127 VAL 129 -1.36710 - 79 LYS 127 ARG 130 -0.62303 - 80 MET 128 ARG 130 -1.02895 - 81 MET 128 ASP 131 -0.48248 - 82 VAL 129 ASP 131 -0.85316 - 83 ARG 130 ALA 132 -0.66091 - 84 ARG 130 GLU 133 -0.36719 - 85 ASP 131 GLU 133 -1.43533 - 86 ASP 131 ALA 134 -0.47143 - 87 ALA 132 ALA 134 -0.92380 - 88 ALA 132 ASN 135 -0.45484 - 89 GLU 133 ASN 135 -0.91404 - 90 ASN 135 GLU 137 -1.42843 - 91 ASN 135 ALA 138 -0.50612 - 92 ALA 136 ALA 138 -1.04271 - 93 ALA 136 ASP 139 -0.51032 - 94 GLU 137 ASP 139 -1.38038 - 95 GLU 137 ARG 140 -0.55412 - 96 ALA 138 ARG 140 -1.40283 - 97 ALA 138 LYS 141 -0.58631 - 98 ASP 139 LYS 141 -1.22133 - 99 ASP 139 PHE 142 -0.50553 -100 ARG 140 PHE 142 -0.83783 -101 ARG 140 GLU 143 -0.45747 -102 LYS 141 GLU 143 -1.36158 -103 LYS 141 GLU 144 -0.38504 -104 PHE 142 GLU 144 -0.78068 -105 PHE 142 LEU 145 -0.34846 -106 GLU 143 LEU 145 -1.04891 -107 GLU 143 VAL 146 -0.38222 -108 GLU 144 VAL 146 -0.95585 -109 GLU 144 GLN 147 -0.38978 -110 LEU 145 GLN 147 -1.01313 -111 LEU 145 THR 148 -0.44137 -112 VAL 146 THR 148 -0.79710 -113 VAL 146 ARG 149 -0.48599 -114 GLN 147 ARG 149 -1.15293 -115 GLN 147 ASN 150 -0.45095 -116 THR 148 ASN 150 -0.80306 -117 ARG 149 GLN 151 -0.89170 -118 ARG 149 GLY 152 -0.38075 -119 ASN 150 GLY 152 -0.97293 -120 ASN 150 ASP 153 -0.38306 -121 GLN 151 ASP 153 -1.36543 -122 GLN 151 HIS 154 -0.66693 -123 GLY 152 HIS 154 -2.12301 -124 GLY 152 LEU 155 -0.81385 -125 ASP 153 LEU 155 -1.19885 -126 ASP 153 LEU 156 -0.50090 -127 HIS 154 LEU 156 -0.98821 -128 HIS 154 HIS 157 -0.47576 -129 LEU 155 HIS 157 -0.90047 -130 LEU 155 SER 158 -0.50083 -131 LEU 156 SER 158 -0.95925 -132 LEU 156 THR 159 -0.50789 -133 HIS 157 THR 159 -1.03258 -134 HIS 157 ARG 160 -0.33879 -135 SER 158 ARG 160 -0.76731 -136 SER 158 LYS 161 -0.44956 -137 THR 159 LYS 161 -1.11742 -138 LYS 161 VAL 163 -1.08542 -139 LYS 161 GLU 164 -0.38323 -140 GLN 162 GLU 164 -1.03474 -141 GLN 162 GLU 165 -0.38615 -142 VAL 163 GLU 165 -1.14641 -143 VAL 163 ALA 166 -0.43893 -144 GLU 164 ALA 166 -0.98527 -145 ALA 166 ASP 168 -1.05251 -146 ALA 166 LYS 169 -0.44870 -147 GLY 167 LYS 169 -0.69774 -148 PRO 171 ASP 173 -1.19491 -149 PRO 171 ASP 174 -0.60633 -150 ALA 172 ASP 174 -1.30668 -151 ALA 172 LYS 175 -0.46377 -152 ASP 173 LYS 175 -0.90311 -153 ASP 174 THR 176 -0.72429 -154 LYS 175 ALA 177 -0.78034 -155 LYS 175 ILE 178 -0.36187 -156 THR 176 ILE 178 -0.94398 -157 THR 176 GLU 179 -0.38509 -158 ALA 177 GLU 179 -1.00606 -159 ALA 177 SER 180 -0.57009 -160 ILE 178 SER 180 -1.41012 -161 ILE 178 ALA 181 -0.63477 -162 GLU 179 ALA 181 -1.10739 -163 GLU 179 LEU 182 -0.42766 -164 SER 180 LEU 182 -0.96680 -165 SER 180 THR 183 -0.39223 -166 ALA 181 THR 183 -1.01551 -167 ALA 181 ALA 184 -0.48924 -168 LEU 182 ALA 184 -1.18770 -169 LEU 182 LEU 185 -0.50998 -170 THR 183 LEU 185 -1.12395 -171 THR 183 GLU 186 -0.40557 -172 ALA 184 GLU 186 -1.02156 -173 ALA 184 THR 187 -0.47730 -174 LEU 185 THR 187 -1.18287 -175 LEU 185 ALA 188 -0.49674 -176 GLU 186 ALA 188 -1.09348 -177 GLU 186 LEU 189 -0.36459 -178 THR 187 LEU 189 -1.11148 -179 ALA 188 LYS 190 -0.78402 -180 ASP 193 ALA 195 -1.07290 -181 ASP 193 ALA 196 -0.41135 -182 LYS 194 ALA 196 -1.17199 -183 LYS 194 ILE 197 -0.56783 -184 ALA 195 ILE 197 -1.28745 -185 ALA 195 GLU 198 -0.66245 -186 ALA 196 GLU 198 -1.23613 -187 ALA 196 ALA 199 -0.34554 -188 ILE 197 ALA 199 -0.72848 -189 ILE 197 LYS 200 -0.38923 -190 GLU 198 LYS 200 -1.14497 -191 GLU 198 MET 201 -0.47186 -192 ALA 199 MET 201 -1.14521 -193 ALA 199 GLN 202 -0.55866 -194 LYS 200 GLN 202 -1.96288 -195 LYS 200 GLU 203 -0.54781 -196 MET 201 GLU 203 -0.96626 -197 MET 201 LEU 204 -0.43072 -198 GLN 202 LEU 204 -1.31522 -199 GLN 202 ALA 205 -0.59227 -200 GLU 203 ALA 205 -1.15211 -201 GLU 203 GLN 206 -0.37629 -202 LEU 204 GLN 206 -0.93401 -203 LEU 204 VAL 207 -0.41862 -204 ALA 205 VAL 207 -0.75545 -205 SER 208 LYS 210 -0.86503 -206 SER 208 LEU 211 -0.36049 -207 GLN 209 LEU 211 -0.81062 -208 GLN 209 MET 212 -0.36740 -209 LYS 210 MET 212 -1.23709 -210 LYS 210 GLU 213 -0.48017 -211 LEU 211 GLU 213 -1.17915 -212 LEU 211 ILE 214 -0.58513 -213 MET 212 ILE 214 -1.09527 -214 MET 212 ALA 215 -0.52116 -215 GLU 213 ALA 215 -0.97777 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.57889 - 2 VAL 7 ASN 28 -0.68373 - 3 PRO 9 LYS 27 -0.44893 - 4 LEU 10 ALA 26 -0.46584 - 5 LEU 10 GLY 56 -0.30047 - 6 SER 11 ILE 25 -0.78007 - 7 SER 11 GLN 55 -0.94509 - 8 LEU 12 THR 23 -0.48548 - 9 LEU 12 LEU 54 -0.54331 - 10 GLY 13 VAL 53 -0.44055 - 11 ILE 14 MET 21 -0.32293 - 12 GLU 15 VAL 20 -1.15983 - 13 THR 16 GLY 18 -1.67773 - 14 VAL 20 ARG 60 -0.68569 - 15 PRO 32 ILE 91 -0.46500 - 16 THR 33 ASP 90 -0.49028 - 17 LYS 34 PHE 89 -0.45521 - 18 HIS 35 THR 88 -0.50930 - 19 SER 36 VAL 87 -0.49889 - 20 PHE 39 ARG 219 -0.90906 - 21 THR 41 ARG 80 -0.33410 - 22 GLU 43 ASN 45 -0.73877 - 23 GLU 43 PRO 79 -0.39800 - 24 ASP 44 ALA 78 -0.31241 - 25 SER 47 ASP 73 -0.34143 - 26 ALA 48 LEU 72 -0.35467 - 27 VAL 49 ASN 71 -0.31945 - 28 VAL 49 THR 223 -0.67926 - 29 SER 50 PHE 70 -0.78969 - 30 ILE 51 GLN 69 -0.80141 - 31 HIS 52 GLY 68 -0.70316 - 32 VAL 53 SER 66 -1.11649 - 33 LEU 54 LYS 65 -0.59134 - 34 ARG 60 ALA 62 -0.98077 - 35 ALA 61 ASP 63 -0.87637 - 36 PRO 79 GLY 81 -0.51861 - 37 ILE 85 ALA 101 -0.78734 - 38 PHE 89 HIS 98 -0.43388 - 39 ASP 90 LEU 97 -0.73867 - 40 ILE 91 GLY 95 -0.44490 - 41 ASP 92 ASP 94 -0.90391 - 42 ILE 96 ILE 114 -0.35172 - 43 LEU 97 THR 113 -0.51949 - 44 HIS 98 ILE 112 -0.53570 - 45 VAL 99 LYS 111 -0.43375 - 46 SER 100 GLU 109 -0.50142 - 47 ALA 101 LYS 108 -0.47497 - 48 LYS 102 GLY 107 -0.86365 - 49 ASP 103 ASN 105 -0.69759 - 50 LYS 115 SER 117 -0.95193 - 51 LEU 120 GLU 124 -0.37768 - 52 ASN 121 ASP 123 -1.05092 - 53 ASN 121 GLU 124 -0.44961 - 54 GLU 122 GLU 124 -0.97248 - 55 GLU 122 ILE 125 -0.43664 - 56 ASP 123 ILE 125 -1.24993 - 57 ASP 123 GLN 126 -0.48070 - 58 GLU 124 GLN 126 -1.59829 - 59 GLU 124 LYS 127 -0.56090 - 60 ILE 125 LYS 127 -1.07833 - 61 ILE 125 MET 128 -0.36878 - 62 GLN 126 MET 128 -0.98512 - 63 GLN 126 VAL 129 -0.55256 - 64 LYS 127 VAL 129 -1.36710 - 65 LYS 127 ARG 130 -0.62303 - 66 MET 128 ARG 130 -1.02895 - 67 MET 128 ASP 131 -0.48248 - 68 VAL 129 ASP 131 -0.85316 - 69 ARG 130 ALA 132 -0.66091 - 70 ARG 130 GLU 133 -0.36719 - 71 ASP 131 GLU 133 -1.43533 - 72 ASP 131 ALA 134 -0.47143 - 73 ALA 132 ALA 134 -0.92380 - 74 ALA 132 ASN 135 -0.45484 - 75 GLU 133 ASN 135 -0.91404 - 76 ASN 135 GLU 137 -1.42843 - 77 ASN 135 ALA 138 -0.50612 - 78 ALA 136 ALA 138 -1.04271 - 79 ALA 136 ASP 139 -0.51032 - 80 GLU 137 ASP 139 -1.38038 - 81 GLU 137 ARG 140 -0.55412 - 82 ALA 138 ARG 140 -1.40283 - 83 ALA 138 LYS 141 -0.58631 - 84 ASP 139 LYS 141 -1.22133 - 85 ASP 139 PHE 142 -0.50553 - 86 ARG 140 PHE 142 -0.83783 - 87 ARG 140 GLU 143 -0.45747 - 88 LYS 141 GLU 143 -1.36158 - 89 LYS 141 GLU 144 -0.38504 - 90 PHE 142 GLU 144 -0.78068 - 91 PHE 142 LEU 145 -0.34846 - 92 GLU 143 LEU 145 -1.04891 - 93 GLU 143 VAL 146 -0.38222 - 94 GLU 144 VAL 146 -0.95585 - 95 GLU 144 GLN 147 -0.38978 - 96 LEU 145 GLN 147 -1.01313 - 97 LEU 145 THR 148 -0.44137 - 98 VAL 146 THR 148 -0.79710 - 99 VAL 146 ARG 149 -0.48599 -100 GLN 147 ARG 149 -1.15293 -101 GLN 147 ASN 150 -0.45095 -102 THR 148 ASN 150 -0.80306 -103 ARG 149 GLN 151 -0.89170 -104 ARG 149 GLY 152 -0.38075 -105 ASN 150 GLY 152 -0.97293 -106 ASN 150 ASP 153 -0.38306 -107 GLN 151 ASP 153 -1.36543 -108 GLN 151 HIS 154 -0.66693 -109 GLY 152 HIS 154 -2.12301 -110 GLY 152 LEU 155 -0.81385 -111 ASP 153 LEU 155 -1.19885 -112 ASP 153 LEU 156 -0.50090 -113 HIS 154 LEU 156 -0.98821 -114 HIS 154 HIS 157 -0.47576 -115 LEU 155 HIS 157 -0.90047 -116 LEU 155 SER 158 -0.50083 -117 LEU 156 SER 158 -0.95925 -118 LEU 156 THR 159 -0.50789 -119 HIS 157 THR 159 -1.03258 -120 HIS 157 ARG 160 -0.33879 -121 SER 158 ARG 160 -0.76731 -122 SER 158 LYS 161 -0.44956 -123 THR 159 LYS 161 -1.11742 -124 LYS 161 VAL 163 -1.08542 -125 LYS 161 GLU 164 -0.38323 -126 GLN 162 GLU 164 -1.03474 -127 GLN 162 GLU 165 -0.38615 -128 VAL 163 GLU 165 -1.14641 -129 VAL 163 ALA 166 -0.43893 -130 GLU 164 ALA 166 -0.98527 -131 ALA 166 ASP 168 -1.05251 -132 ALA 166 LYS 169 -0.44870 -133 GLY 167 LYS 169 -0.69774 -134 PRO 171 ASP 173 -1.19491 -135 PRO 171 ASP 174 -0.60633 -136 ALA 172 ASP 174 -1.30668 -137 ALA 172 LYS 175 -0.46377 -138 ASP 173 LYS 175 -0.90311 -139 ASP 174 THR 176 -0.72429 -140 LYS 175 ALA 177 -0.78034 -141 LYS 175 ILE 178 -0.36187 -142 THR 176 ILE 178 -0.94398 -143 THR 176 GLU 179 -0.38509 -144 ALA 177 GLU 179 -1.00606 -145 ALA 177 SER 180 -0.57009 -146 ILE 178 SER 180 -1.41012 -147 ILE 178 ALA 181 -0.63477 -148 GLU 179 ALA 181 -1.10739 -149 GLU 179 LEU 182 -0.42766 -150 SER 180 LEU 182 -0.96680 -151 SER 180 THR 183 -0.39223 -152 ALA 181 THR 183 -1.01551 -153 ALA 181 ALA 184 -0.48924 -154 LEU 182 ALA 184 -1.18770 -155 LEU 182 LEU 185 -0.50998 -156 THR 183 LEU 185 -1.12395 -157 THR 183 GLU 186 -0.40557 -158 ALA 184 GLU 186 -1.02156 -159 ALA 184 THR 187 -0.47730 -160 LEU 185 THR 187 -1.18287 -161 LEU 185 ALA 188 -0.49674 -162 GLU 186 ALA 188 -1.09348 -163 GLU 186 LEU 189 -0.36459 -164 THR 187 LEU 189 -1.11148 -165 ALA 188 LYS 190 -0.78402 -166 ASP 193 ALA 195 -1.07290 -167 ASP 193 ALA 196 -0.41135 -168 LYS 194 ALA 196 -1.17199 -169 LYS 194 ILE 197 -0.56783 -170 ALA 195 ILE 197 -1.28745 -171 ALA 195 GLU 198 -0.66245 -172 ALA 196 GLU 198 -1.23613 -173 ALA 196 ALA 199 -0.34554 -174 ILE 197 ALA 199 -0.72848 -175 ILE 197 LYS 200 -0.38923 -176 GLU 198 LYS 200 -1.14497 -177 GLU 198 MET 201 -0.47186 -178 ALA 199 MET 201 -1.14521 -179 ALA 199 GLN 202 -0.55866 -180 LYS 200 GLN 202 -1.96288 -181 LYS 200 GLU 203 -0.54781 -182 MET 201 GLU 203 -0.96626 -183 MET 201 LEU 204 -0.43072 -184 GLN 202 LEU 204 -1.31522 -185 GLN 202 ALA 205 -0.59227 -186 GLU 203 ALA 205 -1.15211 -187 GLU 203 GLN 206 -0.37629 -188 LEU 204 GLN 206 -0.93401 -189 LEU 204 VAL 207 -0.41862 -190 ALA 205 VAL 207 -0.75545 -191 SER 208 LYS 210 -0.86503 -192 SER 208 LEU 211 -0.36049 -193 GLN 209 LEU 211 -0.81062 -194 GLN 209 MET 212 -0.36740 -195 LYS 210 MET 212 -1.23709 -196 LYS 210 GLU 213 -0.48017 -197 LEU 211 GLU 213 -1.17915 -198 LEU 211 ILE 214 -0.58513 -199 MET 212 ILE 214 -1.09527 -200 MET 212 ALA 215 -0.52116 -201 GLU 213 ALA 215 -0.97777 -Helix 1 121 132 -Helix 2 135 151 -Helix 3 152 162 -Helix 4 174 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 46 52 73 67 -antiparallel beta 5 95 99 114 110 -antiparallel beta 6 99 102 109 106 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 32 37 92 87 - beta 47 53 74 68 - beta 96 100 115 111 - beta 100 103 110 107 - helix 122 133 - helix 136 152 - helix 153 163 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.362128593336825 1 - roznica 0.362072889657927 1 - roznica 0.362030485045141 1 - roznica 0.362004788150966 1 - roznica 0.361999205543674 1 - roznica 0.362017101397251 1 - roznica 0.362061759295294 1 - roznica 0.362136346626176 1 - roznica 0.362243881889757 1 - roznica 0.362387205262852 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 ILE 14 VAL 20 - 37 ILE 14 MET 21 - 38 ILE 14 ILE 51 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 PRO 32 ASP 92 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 GLU 43 ARG 80 - 94 ASP 44 GLN 46 - 95 ASP 44 PRO 77 - 96 ASP 44 ALA 78 - 97 ASP 44 PRO 79 - 98 ASN 45 SER 47 - 99 ASN 45 PRO 77 -100 GLN 46 ALA 48 -101 SER 47 ASP 73 -102 SER 47 GLY 74 -103 ALA 48 ASN 71 -104 ALA 48 LEU 72 -105 ALA 48 ASP 73 -106 ALA 48 THR 223 -107 VAL 49 PHE 70 -108 VAL 49 ASN 71 -109 VAL 49 LEU 222 -110 VAL 49 THR 223 -111 SER 50 GLN 69 -112 SER 50 PHE 70 -113 SER 50 ASN 71 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 ILE 51 PHE 70 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 LEU 72 GLY 74 -139 ILE 75 PRO 77 -140 ALA 78 ARG 80 -141 PRO 79 GLY 81 -142 ARG 80 MET 82 -143 GLY 81 PRO 83 -144 ILE 85 ALA 101 -145 ILE 85 LYS 102 -146 GLU 86 SER 100 -147 GLU 86 ALA 101 -148 VAL 87 VAL 99 -149 VAL 87 SER 100 -150 THR 88 HIS 98 -151 THR 88 VAL 99 -152 PHE 89 LEU 97 -153 PHE 89 HIS 98 -154 ASP 90 ILE 96 -155 ASP 90 LEU 97 -156 ILE 91 ALA 93 -157 ILE 91 ASP 94 -158 ILE 91 GLY 95 -159 ILE 91 ILE 96 -160 ILE 91 LEU 97 -161 ASP 92 ASP 94 -162 ASP 92 GLY 95 -163 ALA 93 GLY 95 -164 ASP 94 ILE 96 -165 GLY 95 LYS 115 -166 ILE 96 THR 113 -167 ILE 96 ILE 114 -168 ILE 96 LYS 115 -169 LEU 97 ILE 112 -170 LEU 97 THR 113 -171 HIS 98 LYS 111 -172 HIS 98 ILE 112 -173 HIS 98 THR 113 -174 VAL 99 GLN 110 -175 VAL 99 LYS 111 -176 SER 100 GLU 109 -177 SER 100 GLN 110 -178 ALA 101 LYS 108 -179 ALA 101 GLU 109 -180 LYS 102 LYS 104 -181 LYS 102 ASN 105 -182 LYS 102 SER 106 -183 LYS 102 GLY 107 -184 LYS 102 LYS 108 -185 ASP 103 ASN 105 -186 ASP 103 SER 106 -187 ASP 103 GLY 107 -188 LYS 104 SER 106 -189 ASN 105 GLY 107 -190 SER 106 LYS 108 -191 ILE 114 ALA 116 -192 ILE 114 SER 117 -193 LYS 115 SER 117 -194 ALA 116 SER 118 -195 LEU 120 GLU 122 -196 LEU 120 ASP 123 -197 LEU 120 GLU 124 -198 ASN 121 ASP 123 -199 ASN 121 GLU 124 -200 ASN 121 ILE 125 -201 GLU 122 GLU 124 -202 GLU 122 ILE 125 -203 ASP 123 ILE 125 -204 ASP 123 GLN 126 -205 GLU 124 GLN 126 -206 GLU 124 LYS 127 -207 ILE 125 LYS 127 -208 ILE 125 MET 128 -209 GLN 126 MET 128 -210 GLN 126 VAL 129 -211 GLN 126 ARG 130 -212 LYS 127 VAL 129 -213 LYS 127 ARG 130 -214 LYS 127 ASP 131 -215 MET 128 ARG 130 -216 MET 128 ASP 131 -217 VAL 129 ASP 131 -218 VAL 129 ALA 132 -219 ARG 130 ALA 132 -220 ARG 130 GLU 133 -221 ASP 131 GLU 133 -222 ASP 131 ALA 134 -223 ASP 131 ASN 135 -224 ALA 132 ALA 134 -225 ALA 132 ASN 135 -226 GLU 133 ASN 135 -227 ALA 134 ALA 136 -228 ASN 135 GLU 137 -229 ASN 135 ALA 138 -230 ASN 135 ASP 139 -231 ALA 136 ALA 138 -232 ALA 136 ASP 139 -233 ALA 136 ARG 140 -234 GLU 137 ASP 139 -235 GLU 137 ARG 140 -236 ALA 138 ARG 140 -237 ALA 138 LYS 141 -238 ALA 138 PHE 142 -239 ASP 139 LYS 141 -240 ASP 139 PHE 142 -241 ASP 139 GLU 143 -242 ARG 140 PHE 142 -243 ARG 140 GLU 143 -244 LYS 141 GLU 143 -245 LYS 141 GLU 144 -246 PHE 142 GLU 144 -247 PHE 142 LEU 145 -248 GLU 143 LEU 145 -249 GLU 143 VAL 146 -250 GLU 144 VAL 146 -251 GLU 144 GLN 147 -252 LEU 145 GLN 147 -253 LEU 145 THR 148 -254 LEU 145 ARG 149 -255 VAL 146 THR 148 -256 VAL 146 ARG 149 -257 VAL 146 ASN 150 -258 GLN 147 ARG 149 -259 GLN 147 ASN 150 -260 THR 148 ASN 150 -261 THR 148 GLN 151 -262 ARG 149 GLN 151 -263 ARG 149 GLY 152 -264 ASN 150 GLY 152 -265 ASN 150 ASP 153 -266 GLN 151 ASP 153 -267 GLN 151 HIS 154 -268 GLN 151 LEU 155 -269 GLY 152 HIS 154 -270 GLY 152 LEU 155 -271 GLY 152 LEU 156 -272 ASP 153 LEU 155 -273 ASP 153 LEU 156 -274 ASP 153 HIS 157 -275 HIS 154 LEU 156 -276 HIS 154 HIS 157 -277 HIS 154 SER 158 -278 LEU 155 HIS 157 -279 LEU 155 SER 158 -280 LEU 155 THR 159 -281 LEU 156 SER 158 -282 LEU 156 THR 159 -283 HIS 157 THR 159 -284 HIS 157 ARG 160 -285 SER 158 ARG 160 -286 SER 158 LYS 161 -287 THR 159 LYS 161 -288 THR 159 GLN 162 -289 ARG 160 GLN 162 -290 ARG 160 VAL 163 -291 LYS 161 VAL 163 -292 LYS 161 GLU 164 -293 GLN 162 GLU 164 -294 GLN 162 GLU 165 -295 VAL 163 GLU 165 -296 VAL 163 ALA 166 -297 GLU 164 ALA 166 -298 GLU 165 GLY 167 -299 ALA 166 ASP 168 -300 ALA 166 LYS 169 -301 GLY 167 LYS 169 -302 ASP 168 LEU 170 -303 LEU 170 ALA 172 -304 LEU 170 ASP 173 -305 LEU 170 ASP 174 -306 PRO 171 ASP 173 -307 PRO 171 ASP 174 -308 PRO 171 LYS 175 -309 ALA 172 ASP 174 -310 ALA 172 LYS 175 -311 ASP 173 LYS 175 -312 ASP 173 THR 176 -313 ASP 174 THR 176 -314 ASP 174 ALA 177 -315 LYS 175 ALA 177 -316 LYS 175 ILE 178 -317 THR 176 ILE 178 -318 THR 176 GLU 179 -319 ALA 177 GLU 179 -320 ALA 177 SER 180 -321 ALA 177 ALA 181 -322 ILE 178 SER 180 -323 ILE 178 ALA 181 -324 ILE 178 LEU 182 -325 GLU 179 ALA 181 -326 GLU 179 LEU 182 -327 SER 180 LEU 182 -328 SER 180 THR 183 -329 ALA 181 THR 183 -330 ALA 181 ALA 184 -331 ALA 181 LEU 185 -332 LEU 182 ALA 184 -333 LEU 182 LEU 185 -334 THR 183 LEU 185 -335 THR 183 GLU 186 -336 ALA 184 GLU 186 -337 ALA 184 THR 187 -338 ALA 184 ALA 188 -339 LEU 185 THR 187 -340 LEU 185 ALA 188 -341 GLU 186 ALA 188 -342 GLU 186 LEU 189 -343 THR 187 LEU 189 -344 THR 187 LYS 190 -345 ALA 188 LYS 190 -346 LEU 189 GLY 191 -347 GLY 191 ASP 193 -348 GLU 192 LYS 194 -349 ASP 193 ALA 195 -350 ASP 193 ALA 196 -351 LYS 194 ALA 196 -352 LYS 194 ILE 197 -353 LYS 194 GLU 198 -354 ALA 195 ILE 197 -355 ALA 195 GLU 198 -356 ALA 196 GLU 198 -357 ALA 196 ALA 199 -358 ILE 197 ALA 199 -359 ILE 197 LYS 200 -360 ILE 197 MET 201 -361 GLU 198 LYS 200 -362 GLU 198 MET 201 -363 ALA 199 MET 201 -364 ALA 199 GLN 202 -365 LYS 200 GLN 202 -366 LYS 200 GLU 203 -367 MET 201 GLU 203 -368 MET 201 LEU 204 -369 MET 201 ALA 205 -370 GLN 202 LEU 204 -371 GLN 202 ALA 205 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 ALA 205 SER 208 -378 GLN 206 SER 208 -379 VAL 207 GLN 209 -380 SER 208 LYS 210 -381 SER 208 LEU 211 -382 GLN 209 LEU 211 -383 GLN 209 MET 212 -384 LYS 210 MET 212 -385 LYS 210 GLU 213 -386 LYS 210 ILE 214 -387 LEU 211 GLU 213 -388 LEU 211 ILE 214 -389 LEU 211 ALA 215 -390 MET 212 ILE 214 -391 MET 212 ALA 215 -392 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -208.366215548992 - VDW energy between peptide-group centers: -395.523250933555 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.58971 - 2 VAL 7 ASN 28 -0.67832 - 3 VAL 7 THR 29 -0.65164 - 4 THR 8 LYS 27 -0.35933 - 5 PRO 9 LYS 27 -0.44281 - 6 LEU 10 ALA 26 -0.46941 - 7 LEU 10 GLN 55 -0.46723 - 8 SER 11 ILE 25 -0.78818 - 9 SER 11 GLN 55 -0.94538 - 10 LEU 12 THR 23 -0.48720 - 11 LEU 12 LEU 24 -0.43953 - 12 LEU 12 LEU 54 -0.53950 - 13 GLY 13 VAL 53 -0.43725 - 14 ILE 14 MET 21 -0.32721 - 15 GLU 15 GLY 19 -0.65282 - 16 GLU 15 VAL 20 -1.10831 - 17 THR 16 GLY 18 -1.70867 - 18 GLY 19 ARG 60 -0.64403 - 19 VAL 20 LYS 59 -0.45388 - 20 VAL 20 ARG 60 -0.69651 - 21 PRO 32 ILE 91 -0.45777 - 22 THR 33 ASP 90 -0.49096 - 23 LYS 34 THR 88 -0.31574 - 24 LYS 34 PHE 89 -0.45257 - 25 HIS 35 THR 88 -0.50507 - 26 SER 36 VAL 87 -0.49315 - 27 PHE 39 ARG 219 -0.90213 - 28 THR 41 ARG 80 -0.33483 - 29 GLU 43 ASN 45 -0.71127 - 30 GLU 43 PRO 79 -0.42879 - 31 ASP 44 ALA 78 -0.30890 - 32 SER 47 ASP 73 -0.33763 - 33 SER 47 GLY 74 -0.34096 - 34 ALA 48 LEU 72 -0.35732 - 35 VAL 49 ASN 71 -0.31640 - 36 VAL 49 THR 223 -0.69046 - 37 SER 50 PHE 70 -0.77835 - 38 ILE 51 GLN 69 -0.78659 - 39 HIS 52 GLY 68 -0.70540 - 40 VAL 53 SER 66 -1.12338 - 41 LEU 54 ASN 64 -0.39864 - 42 LEU 54 LYS 65 -0.59384 - 43 ARG 60 ALA 62 -0.98676 - 44 ALA 61 ASP 63 -0.87784 - 45 PRO 79 GLY 81 -0.51403 - 46 ILE 85 ALA 101 -0.77164 - 47 PHE 89 HIS 98 -0.43879 - 48 ASP 90 LEU 97 -0.72989 - 49 ILE 91 GLY 95 -0.44386 - 50 ILE 91 ILE 96 -0.42259 - 51 ASP 92 ASP 94 -0.91008 - 52 ILE 96 ILE 114 -0.35180 - 53 LEU 97 THR 113 -0.51228 - 54 HIS 98 ILE 112 -0.54183 - 55 VAL 99 LYS 111 -0.43455 - 56 SER 100 GLU 109 -0.49327 - 57 SER 100 GLN 110 -0.42217 - 58 ALA 101 LYS 108 -0.46445 - 59 LYS 102 GLY 107 -0.83518 - 60 LYS 102 LYS 108 -0.34128 - 61 ASP 103 ASN 105 -0.70080 - 62 LYS 115 SER 117 -0.95862 - 63 LEU 120 GLU 124 -0.38309 - 64 ASN 121 ASP 123 -1.07719 - 65 ASN 121 GLU 124 -0.47120 - 66 GLU 122 GLU 124 -1.04172 - 67 GLU 122 ILE 125 -0.44060 - 68 ASP 123 ILE 125 -1.18458 - 69 ASP 123 GLN 126 -0.46704 - 70 GLU 124 GLN 126 -1.59628 - 71 GLU 124 LYS 127 -0.55771 - 72 ILE 125 LYS 127 -1.13166 - 73 ILE 125 MET 128 -0.37794 - 74 GLN 126 MET 128 -1.03413 - 75 GLN 126 VAL 129 -0.57626 - 76 LYS 127 VAL 129 -1.45973 - 77 LYS 127 ARG 130 -0.62420 - 78 MET 128 ARG 130 -0.99827 - 79 MET 128 ASP 131 -0.47519 - 80 VAL 129 ASP 131 -0.87605 - 81 ARG 130 ALA 132 -0.63642 - 82 ARG 130 GLU 133 -0.35591 - 83 ASP 131 GLU 133 -1.45963 - 84 ASP 131 ALA 134 -0.47329 - 85 ALA 132 ALA 134 -0.93897 - 86 ALA 132 ASN 135 -0.47334 - 87 GLU 133 ASN 135 -0.96633 - 88 ASN 135 GLU 137 -1.42796 - 89 ASN 135 ALA 138 -0.50405 - 90 ALA 136 ALA 138 -1.05519 - 91 ALA 136 ASP 139 -0.52321 - 92 GLU 137 ASP 139 -1.45756 - 93 GLU 137 ARG 140 -0.57078 - 94 ALA 138 ARG 140 -1.37323 - 95 ALA 138 LYS 141 -0.58570 - 96 ASP 139 LYS 141 -1.22129 - 97 ASP 139 PHE 142 -0.47852 - 98 ARG 140 PHE 142 -0.79274 - 99 ARG 140 GLU 143 -0.45198 -100 LYS 141 GLU 143 -1.40009 -101 LYS 141 GLU 144 -0.39105 -102 PHE 142 GLU 144 -0.79941 -103 PHE 142 LEU 145 -0.35810 -104 GLU 143 LEU 145 -1.09659 -105 GLU 143 VAL 146 -0.38732 -106 GLU 144 VAL 146 -0.92932 -107 GLU 144 GLN 147 -0.38489 -108 LEU 145 GLN 147 -1.02392 -109 LEU 145 THR 148 -0.42931 -110 VAL 146 THR 148 -0.77799 -111 VAL 146 ARG 149 -0.48267 -112 GLN 147 ARG 149 -1.19992 -113 GLN 147 ASN 150 -0.45600 -114 THR 148 ASN 150 -0.81676 -115 ARG 149 GLN 151 -0.92736 -116 ARG 149 GLY 152 -0.39113 -117 ASN 150 GLY 152 -0.98821 -118 ASN 150 ASP 153 -0.38369 -119 GLN 151 ASP 153 -1.35236 -120 GLN 151 HIS 154 -0.66524 -121 GLY 152 HIS 154 -2.11850 -122 GLY 152 LEU 155 -0.81435 -123 ASP 153 LEU 155 -1.20074 -124 ASP 153 LEU 156 -0.50271 -125 HIS 154 LEU 156 -0.98804 -126 HIS 154 HIS 157 -0.47391 -127 LEU 155 HIS 157 -0.89292 -128 LEU 155 SER 158 -0.50127 -129 LEU 156 SER 158 -0.97014 -130 LEU 156 THR 159 -0.51433 -131 HIS 157 THR 159 -1.03385 -132 HIS 157 ARG 160 -0.32074 -133 SER 158 ARG 160 -0.73749 -134 SER 158 LYS 161 -0.44374 -135 THR 159 LYS 161 -1.13859 -136 ARG 160 GLN 162 -0.51597 -137 LYS 161 VAL 163 -1.07799 -138 LYS 161 GLU 164 -0.37471 -139 GLN 162 GLU 164 -1.01486 -140 GLN 162 GLU 165 -0.37342 -141 VAL 163 GLU 165 -1.15584 -142 VAL 163 ALA 166 -0.44822 -143 GLU 164 ALA 166 -1.04896 -144 ALA 166 ASP 168 -1.04706 -145 ALA 166 LYS 169 -0.44448 -146 GLY 167 LYS 169 -0.69314 -147 PRO 171 ASP 173 -1.19206 -148 PRO 171 ASP 174 -0.60650 -149 ALA 172 ASP 174 -1.30066 -150 ALA 172 LYS 175 -0.46114 -151 ASP 173 LYS 175 -0.89148 -152 ASP 174 THR 176 -0.73754 -153 LYS 175 ALA 177 -0.78236 -154 LYS 175 ILE 178 -0.36201 -155 THR 176 ILE 178 -0.92301 -156 THR 176 GLU 179 -0.38037 -157 ALA 177 GLU 179 -1.00214 -158 ALA 177 SER 180 -0.56737 -159 ILE 178 SER 180 -1.39929 -160 ILE 178 ALA 181 -0.63483 -161 GLU 179 ALA 181 -1.09399 -162 GLU 179 LEU 182 -0.42488 -163 SER 180 LEU 182 -0.96508 -164 SER 180 THR 183 -0.39138 -165 ALA 181 THR 183 -1.01040 -166 ALA 181 ALA 184 -0.48585 -167 LEU 182 ALA 184 -1.18124 -168 LEU 182 LEU 185 -0.51024 -169 THR 183 LEU 185 -1.12555 -170 THR 183 GLU 186 -0.40916 -171 ALA 184 GLU 186 -1.02374 -172 ALA 184 THR 187 -0.48026 -173 LEU 185 THR 187 -1.18342 -174 LEU 185 ALA 188 -0.49725 -175 GLU 186 ALA 188 -1.08216 -176 GLU 186 LEU 189 -0.36607 -177 THR 187 LEU 189 -1.11646 -178 ALA 188 LYS 190 -0.78499 -179 ASP 193 ALA 195 -1.06869 -180 ASP 193 ALA 196 -0.41198 -181 LYS 194 ALA 196 -1.16557 -182 LYS 194 ILE 197 -0.57171 -183 ALA 195 ILE 197 -1.29271 -184 ALA 195 GLU 198 -0.66801 -185 ALA 196 GLU 198 -1.23987 -186 ALA 196 ALA 199 -0.34140 -187 ILE 197 ALA 199 -0.71351 -188 ILE 197 LYS 200 -0.38220 -189 GLU 198 LYS 200 -1.13622 -190 GLU 198 MET 201 -0.46510 -191 ALA 199 MET 201 -1.11917 -192 ALA 199 GLN 202 -0.56511 -193 LYS 200 GLN 202 -1.98793 -194 LYS 200 GLU 203 -0.55978 -195 MET 201 GLU 203 -0.97314 -196 MET 201 LEU 204 -0.43462 -197 GLN 202 LEU 204 -1.29519 -198 GLN 202 ALA 205 -0.59066 -199 GLU 203 ALA 205 -1.16253 -200 GLU 203 GLN 206 -0.37329 -201 LEU 204 GLN 206 -0.93027 -202 LEU 204 VAL 207 -0.41978 -203 ALA 205 VAL 207 -0.75589 -204 SER 208 LYS 210 -0.86650 -205 SER 208 LEU 211 -0.35475 -206 GLN 209 LEU 211 -0.79459 -207 GLN 209 MET 212 -0.36474 -208 LYS 210 MET 212 -1.26450 -209 LYS 210 GLU 213 -0.48190 -210 LEU 211 GLU 213 -1.17801 -211 LEU 211 ILE 214 -0.59060 -212 MET 212 ILE 214 -1.11401 -213 MET 212 ALA 215 -0.52369 -214 GLU 213 ALA 215 -0.97190 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.58971 - 2 VAL 7 ASN 28 -0.67832 - 3 PRO 9 LYS 27 -0.44281 - 4 LEU 10 ALA 26 -0.46941 - 5 SER 11 ILE 25 -0.78818 - 6 SER 11 GLN 55 -0.94538 - 7 LEU 12 THR 23 -0.48720 - 8 LEU 12 LEU 54 -0.53950 - 9 GLY 13 VAL 53 -0.43725 - 10 ILE 14 MET 21 -0.32721 - 11 GLU 15 VAL 20 -1.10831 - 12 THR 16 GLY 18 -1.70867 - 13 VAL 20 ARG 60 -0.69651 - 14 PRO 32 ILE 91 -0.45777 - 15 THR 33 ASP 90 -0.49096 - 16 LYS 34 PHE 89 -0.45257 - 17 HIS 35 THR 88 -0.50507 - 18 SER 36 VAL 87 -0.49315 - 19 PHE 39 ARG 219 -0.90213 - 20 THR 41 ARG 80 -0.33483 - 21 GLU 43 ASN 45 -0.71127 - 22 GLU 43 PRO 79 -0.42879 - 23 ASP 44 ALA 78 -0.30890 - 24 SER 47 GLY 74 -0.34096 - 25 ALA 48 LEU 72 -0.35732 - 26 VAL 49 ASN 71 -0.31640 - 27 VAL 49 THR 223 -0.69046 - 28 SER 50 PHE 70 -0.77835 - 29 ILE 51 GLN 69 -0.78659 - 30 HIS 52 GLY 68 -0.70540 - 31 VAL 53 SER 66 -1.12338 - 32 LEU 54 LYS 65 -0.59384 - 33 ARG 60 ALA 62 -0.98676 - 34 ALA 61 ASP 63 -0.87784 - 35 PRO 79 GLY 81 -0.51403 - 36 ILE 85 ALA 101 -0.77164 - 37 PHE 89 HIS 98 -0.43879 - 38 ASP 90 LEU 97 -0.72989 - 39 ILE 91 GLY 95 -0.44386 - 40 ASP 92 ASP 94 -0.91008 - 41 ILE 96 ILE 114 -0.35180 - 42 LEU 97 THR 113 -0.51228 - 43 HIS 98 ILE 112 -0.54183 - 44 VAL 99 LYS 111 -0.43455 - 45 SER 100 GLU 109 -0.49327 - 46 ALA 101 LYS 108 -0.46445 - 47 LYS 102 GLY 107 -0.83518 - 48 ASP 103 ASN 105 -0.70080 - 49 LYS 115 SER 117 -0.95862 - 50 LEU 120 GLU 124 -0.38309 - 51 ASN 121 ASP 123 -1.07719 - 52 ASN 121 GLU 124 -0.47120 - 53 GLU 122 GLU 124 -1.04172 - 54 GLU 122 ILE 125 -0.44060 - 55 ASP 123 ILE 125 -1.18458 - 56 ASP 123 GLN 126 -0.46704 - 57 GLU 124 GLN 126 -1.59628 - 58 GLU 124 LYS 127 -0.55771 - 59 ILE 125 LYS 127 -1.13166 - 60 ILE 125 MET 128 -0.37794 - 61 GLN 126 MET 128 -1.03413 - 62 GLN 126 VAL 129 -0.57626 - 63 LYS 127 VAL 129 -1.45973 - 64 LYS 127 ARG 130 -0.62420 - 65 MET 128 ARG 130 -0.99827 - 66 MET 128 ASP 131 -0.47519 - 67 VAL 129 ASP 131 -0.87605 - 68 ARG 130 ALA 132 -0.63642 - 69 ARG 130 GLU 133 -0.35591 - 70 ASP 131 GLU 133 -1.45963 - 71 ASP 131 ALA 134 -0.47329 - 72 ALA 132 ALA 134 -0.93897 - 73 ALA 132 ASN 135 -0.47334 - 74 GLU 133 ASN 135 -0.96633 - 75 ASN 135 GLU 137 -1.42796 - 76 ASN 135 ALA 138 -0.50405 - 77 ALA 136 ALA 138 -1.05519 - 78 ALA 136 ASP 139 -0.52321 - 79 GLU 137 ASP 139 -1.45756 - 80 GLU 137 ARG 140 -0.57078 - 81 ALA 138 ARG 140 -1.37323 - 82 ALA 138 LYS 141 -0.58570 - 83 ASP 139 LYS 141 -1.22129 - 84 ASP 139 PHE 142 -0.47852 - 85 ARG 140 PHE 142 -0.79274 - 86 ARG 140 GLU 143 -0.45198 - 87 LYS 141 GLU 143 -1.40009 - 88 LYS 141 GLU 144 -0.39105 - 89 PHE 142 GLU 144 -0.79941 - 90 PHE 142 LEU 145 -0.35810 - 91 GLU 143 LEU 145 -1.09659 - 92 GLU 143 VAL 146 -0.38732 - 93 GLU 144 VAL 146 -0.92932 - 94 GLU 144 GLN 147 -0.38489 - 95 LEU 145 GLN 147 -1.02392 - 96 LEU 145 THR 148 -0.42931 - 97 VAL 146 THR 148 -0.77799 - 98 VAL 146 ARG 149 -0.48267 - 99 GLN 147 ARG 149 -1.19992 -100 GLN 147 ASN 150 -0.45600 -101 THR 148 ASN 150 -0.81676 -102 ARG 149 GLN 151 -0.92736 -103 ARG 149 GLY 152 -0.39113 -104 ASN 150 GLY 152 -0.98821 -105 ASN 150 ASP 153 -0.38369 -106 GLN 151 ASP 153 -1.35236 -107 GLN 151 HIS 154 -0.66524 -108 GLY 152 HIS 154 -2.11850 -109 GLY 152 LEU 155 -0.81435 -110 ASP 153 LEU 155 -1.20074 -111 ASP 153 LEU 156 -0.50271 -112 HIS 154 LEU 156 -0.98804 -113 HIS 154 HIS 157 -0.47391 -114 LEU 155 HIS 157 -0.89292 -115 LEU 155 SER 158 -0.50127 -116 LEU 156 SER 158 -0.97014 -117 LEU 156 THR 159 -0.51433 -118 HIS 157 THR 159 -1.03385 -119 HIS 157 ARG 160 -0.32074 -120 SER 158 ARG 160 -0.73749 -121 SER 158 LYS 161 -0.44374 -122 THR 159 LYS 161 -1.13859 -123 ARG 160 GLN 162 -0.51597 -124 LYS 161 VAL 163 -1.07799 -125 LYS 161 GLU 164 -0.37471 -126 GLN 162 GLU 164 -1.01486 -127 GLN 162 GLU 165 -0.37342 -128 VAL 163 GLU 165 -1.15584 -129 VAL 163 ALA 166 -0.44822 -130 GLU 164 ALA 166 -1.04896 -131 ALA 166 ASP 168 -1.04706 -132 ALA 166 LYS 169 -0.44448 -133 GLY 167 LYS 169 -0.69314 -134 PRO 171 ASP 173 -1.19206 -135 PRO 171 ASP 174 -0.60650 -136 ALA 172 ASP 174 -1.30066 -137 ALA 172 LYS 175 -0.46114 -138 ASP 173 LYS 175 -0.89148 -139 ASP 174 THR 176 -0.73754 -140 LYS 175 ALA 177 -0.78236 -141 LYS 175 ILE 178 -0.36201 -142 THR 176 ILE 178 -0.92301 -143 THR 176 GLU 179 -0.38037 -144 ALA 177 GLU 179 -1.00214 -145 ALA 177 SER 180 -0.56737 -146 ILE 178 SER 180 -1.39929 -147 ILE 178 ALA 181 -0.63483 -148 GLU 179 ALA 181 -1.09399 -149 GLU 179 LEU 182 -0.42488 -150 SER 180 LEU 182 -0.96508 -151 SER 180 THR 183 -0.39138 -152 ALA 181 THR 183 -1.01040 -153 ALA 181 ALA 184 -0.48585 -154 LEU 182 ALA 184 -1.18124 -155 LEU 182 LEU 185 -0.51024 -156 THR 183 LEU 185 -1.12555 -157 THR 183 GLU 186 -0.40916 -158 ALA 184 GLU 186 -1.02374 -159 ALA 184 THR 187 -0.48026 -160 LEU 185 THR 187 -1.18342 -161 LEU 185 ALA 188 -0.49725 -162 GLU 186 ALA 188 -1.08216 -163 GLU 186 LEU 189 -0.36607 -164 THR 187 LEU 189 -1.11646 -165 ALA 188 LYS 190 -0.78499 -166 ASP 193 ALA 195 -1.06869 -167 ASP 193 ALA 196 -0.41198 -168 LYS 194 ALA 196 -1.16557 -169 LYS 194 ILE 197 -0.57171 -170 ALA 195 ILE 197 -1.29271 -171 ALA 195 GLU 198 -0.66801 -172 ALA 196 GLU 198 -1.23987 -173 ALA 196 ALA 199 -0.34140 -174 ILE 197 ALA 199 -0.71351 -175 ILE 197 LYS 200 -0.38220 -176 GLU 198 LYS 200 -1.13622 -177 GLU 198 MET 201 -0.46510 -178 ALA 199 MET 201 -1.11917 -179 ALA 199 GLN 202 -0.56511 -180 LYS 200 GLN 202 -1.98793 -181 LYS 200 GLU 203 -0.55978 -182 MET 201 GLU 203 -0.97314 -183 MET 201 LEU 204 -0.43462 -184 GLN 202 LEU 204 -1.29519 -185 GLN 202 ALA 205 -0.59066 -186 GLU 203 ALA 205 -1.16253 -187 GLU 203 GLN 206 -0.37329 -188 LEU 204 GLN 206 -0.93027 -189 LEU 204 VAL 207 -0.41978 -190 ALA 205 VAL 207 -0.75589 -191 SER 208 LYS 210 -0.86650 -192 SER 208 LEU 211 -0.35475 -193 GLN 209 LEU 211 -0.79459 -194 GLN 209 MET 212 -0.36474 -195 LYS 210 MET 212 -1.26450 -196 LYS 210 GLU 213 -0.48190 -197 LEU 211 GLU 213 -1.17801 -198 LEU 211 ILE 214 -0.59060 -199 MET 212 ILE 214 -1.11401 -200 MET 212 ALA 215 -0.52369 -201 GLU 213 ALA 215 -0.97190 -Helix 1 121 132 -Helix 2 135 151 -Helix 3 152 162 -Helix 4 174 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 47 52 72 67 -antiparallel beta 5 95 99 114 110 -antiparallel beta 6 99 102 109 106 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 32 37 92 87 - beta 48 53 73 68 - beta 96 100 115 111 - beta 100 103 110 107 - helix 122 133 - helix 136 152 - helix 153 163 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.362568365893399 1 - roznica 0.362790362637293 1 - roznica 0.363055359840756 1 - roznica 0.363365262538282 1 - roznica 0.363721705913527 1 - roznica 0.364126048660260 1 - roznica 0.364579370134416 1 - roznica 0.365082471210987 1 - roznica 0.365635878652911 1 - roznica 0.366239852773464 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 ILE 14 VAL 20 - 37 ILE 14 MET 21 - 38 ILE 14 ILE 51 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 PRO 32 ASP 92 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 GLU 43 ARG 80 - 94 ASP 44 GLN 46 - 95 ASP 44 PRO 77 - 96 ASP 44 ALA 78 - 97 ASP 44 PRO 79 - 98 ASN 45 SER 47 - 99 ASN 45 PRO 77 -100 GLN 46 ALA 48 -101 SER 47 ASP 73 -102 SER 47 GLY 74 -103 ALA 48 ASN 71 -104 ALA 48 LEU 72 -105 ALA 48 ASP 73 -106 ALA 48 THR 223 -107 VAL 49 PHE 70 -108 VAL 49 ASN 71 -109 VAL 49 LEU 222 -110 VAL 49 THR 223 -111 SER 50 GLN 69 -112 SER 50 PHE 70 -113 SER 50 ASN 71 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 LEU 72 GLY 74 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 ILE 85 ASP 103 -146 GLU 86 SER 100 -147 GLU 86 ALA 101 -148 VAL 87 VAL 99 -149 VAL 87 SER 100 -150 THR 88 HIS 98 -151 THR 88 VAL 99 -152 PHE 89 LEU 97 -153 PHE 89 HIS 98 -154 ASP 90 ILE 96 -155 ASP 90 LEU 97 -156 ILE 91 ALA 93 -157 ILE 91 ASP 94 -158 ILE 91 GLY 95 -159 ILE 91 ILE 96 -160 ILE 91 LEU 97 -161 ASP 92 ASP 94 -162 ASP 92 GLY 95 -163 ALA 93 GLY 95 -164 ASP 94 ILE 96 -165 GLY 95 LYS 115 -166 ILE 96 THR 113 -167 ILE 96 ILE 114 -168 ILE 96 LYS 115 -169 LEU 97 ILE 112 -170 LEU 97 THR 113 -171 HIS 98 LYS 111 -172 HIS 98 ILE 112 -173 HIS 98 THR 113 -174 VAL 99 GLN 110 -175 VAL 99 LYS 111 -176 SER 100 GLU 109 -177 SER 100 GLN 110 -178 ALA 101 LYS 108 -179 ALA 101 GLU 109 -180 LYS 102 LYS 104 -181 LYS 102 ASN 105 -182 LYS 102 SER 106 -183 LYS 102 GLY 107 -184 LYS 102 LYS 108 -185 ASP 103 ASN 105 -186 ASP 103 SER 106 -187 ASP 103 GLY 107 -188 LYS 104 SER 106 -189 ASN 105 GLY 107 -190 SER 106 LYS 108 -191 ILE 114 ALA 116 -192 ILE 114 SER 117 -193 LYS 115 SER 117 -194 ALA 116 SER 118 -195 LEU 120 GLU 122 -196 LEU 120 ASP 123 -197 LEU 120 GLU 124 -198 ASN 121 ASP 123 -199 ASN 121 GLU 124 -200 ASN 121 ILE 125 -201 GLU 122 GLU 124 -202 GLU 122 ILE 125 -203 ASP 123 ILE 125 -204 ASP 123 GLN 126 -205 GLU 124 GLN 126 -206 GLU 124 LYS 127 -207 ILE 125 LYS 127 -208 ILE 125 MET 128 -209 GLN 126 MET 128 -210 GLN 126 VAL 129 -211 GLN 126 ARG 130 -212 LYS 127 VAL 129 -213 LYS 127 ARG 130 -214 LYS 127 ASP 131 -215 MET 128 ARG 130 -216 MET 128 ASP 131 -217 VAL 129 ASP 131 -218 VAL 129 ALA 132 -219 ARG 130 ALA 132 -220 ARG 130 GLU 133 -221 ASP 131 GLU 133 -222 ASP 131 ALA 134 -223 ASP 131 ASN 135 -224 ALA 132 ALA 134 -225 ALA 132 ASN 135 -226 GLU 133 ASN 135 -227 ALA 134 ALA 136 -228 ASN 135 GLU 137 -229 ASN 135 ALA 138 -230 ALA 136 ALA 138 -231 ALA 136 ASP 139 -232 ALA 136 ARG 140 -233 GLU 137 ASP 139 -234 GLU 137 ARG 140 -235 ALA 138 ARG 140 -236 ALA 138 LYS 141 -237 ALA 138 PHE 142 -238 ASP 139 LYS 141 -239 ASP 139 PHE 142 -240 ASP 139 GLU 143 -241 ARG 140 PHE 142 -242 ARG 140 GLU 143 -243 LYS 141 GLU 143 -244 LYS 141 GLU 144 -245 PHE 142 GLU 144 -246 PHE 142 LEU 145 -247 GLU 143 LEU 145 -248 GLU 143 VAL 146 -249 GLU 144 VAL 146 -250 GLU 144 GLN 147 -251 LEU 145 GLN 147 -252 LEU 145 THR 148 -253 LEU 145 ARG 149 -254 VAL 146 THR 148 -255 VAL 146 ARG 149 -256 VAL 146 ASN 150 -257 GLN 147 ARG 149 -258 GLN 147 ASN 150 -259 THR 148 ASN 150 -260 THR 148 GLN 151 -261 ARG 149 GLN 151 -262 ARG 149 GLY 152 -263 ASN 150 GLY 152 -264 ASN 150 ASP 153 -265 GLN 151 ASP 153 -266 GLN 151 HIS 154 -267 GLN 151 LEU 155 -268 GLY 152 HIS 154 -269 GLY 152 LEU 155 -270 GLY 152 LEU 156 -271 ASP 153 LEU 155 -272 ASP 153 LEU 156 -273 ASP 153 HIS 157 -274 HIS 154 LEU 156 -275 HIS 154 HIS 157 -276 HIS 154 SER 158 -277 LEU 155 HIS 157 -278 LEU 155 SER 158 -279 LEU 155 THR 159 -280 LEU 156 SER 158 -281 LEU 156 THR 159 -282 HIS 157 THR 159 -283 HIS 157 ARG 160 -284 SER 158 ARG 160 -285 SER 158 LYS 161 -286 THR 159 LYS 161 -287 THR 159 GLN 162 -288 ARG 160 GLN 162 -289 ARG 160 VAL 163 -290 LYS 161 VAL 163 -291 LYS 161 GLU 164 -292 GLN 162 GLU 164 -293 GLN 162 GLU 165 -294 VAL 163 GLU 165 -295 VAL 163 ALA 166 -296 GLU 164 ALA 166 -297 GLU 165 GLY 167 -298 ALA 166 ASP 168 -299 ALA 166 LYS 169 -300 GLY 167 LYS 169 -301 ASP 168 LEU 170 -302 LEU 170 ALA 172 -303 LEU 170 ASP 173 -304 LEU 170 ASP 174 -305 PRO 171 ASP 173 -306 PRO 171 ASP 174 -307 PRO 171 LYS 175 -308 ALA 172 ASP 174 -309 ALA 172 LYS 175 -310 ASP 173 LYS 175 -311 ASP 173 THR 176 -312 ASP 174 THR 176 -313 ASP 174 ALA 177 -314 LYS 175 ALA 177 -315 LYS 175 ILE 178 -316 THR 176 ILE 178 -317 THR 176 GLU 179 -318 ALA 177 GLU 179 -319 ALA 177 SER 180 -320 ALA 177 ALA 181 -321 ILE 178 SER 180 -322 ILE 178 ALA 181 -323 ILE 178 LEU 182 -324 GLU 179 ALA 181 -325 GLU 179 LEU 182 -326 SER 180 LEU 182 -327 SER 180 THR 183 -328 ALA 181 THR 183 -329 ALA 181 ALA 184 -330 ALA 181 LEU 185 -331 LEU 182 ALA 184 -332 LEU 182 LEU 185 -333 THR 183 LEU 185 -334 THR 183 GLU 186 -335 ALA 184 GLU 186 -336 ALA 184 THR 187 -337 ALA 184 ALA 188 -338 LEU 185 THR 187 -339 LEU 185 ALA 188 -340 GLU 186 ALA 188 -341 GLU 186 LEU 189 -342 THR 187 LEU 189 -343 THR 187 LYS 190 -344 ALA 188 LYS 190 -345 LEU 189 GLY 191 -346 GLY 191 ASP 193 -347 GLU 192 LYS 194 -348 ASP 193 ALA 195 -349 ASP 193 ALA 196 -350 LYS 194 ALA 196 -351 LYS 194 ILE 197 -352 LYS 194 GLU 198 -353 ALA 195 ILE 197 -354 ALA 195 GLU 198 -355 ALA 196 GLU 198 -356 ALA 196 ALA 199 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 - -GLY 95 ILE 96 LEU 97 HIS 98 VAL 99 SER100 ALA101 LYS102 ASP103 LYS104 -LYS115 ILE114 THR113 ILE112 LYS111 GLN110 GLU109 LYS108 GLY107 SER106 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -209.114340259904 - VDW energy between peptide-group centers: -393.826934890054 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.60225 - 2 VAL 7 ASN 28 -0.67114 - 3 VAL 7 THR 29 -0.65397 - 4 THR 8 LYS 27 -0.35459 - 5 PRO 9 LYS 27 -0.43460 - 6 LEU 10 ALA 26 -0.47309 - 7 LEU 10 GLN 55 -0.46887 - 8 SER 11 ILE 25 -0.79428 - 9 SER 11 GLN 55 -0.94601 - 10 LEU 12 THR 23 -0.48828 - 11 LEU 12 LEU 24 -0.42971 - 12 LEU 12 LEU 54 -0.53675 - 13 GLY 13 VAL 53 -0.43531 - 14 ILE 14 MET 21 -0.33513 - 15 GLU 15 GLY 19 -0.65541 - 16 GLU 15 VAL 20 -1.03951 - 17 THR 16 GLY 18 -1.75481 - 18 GLY 19 ARG 60 -0.64761 - 19 VAL 20 LYS 59 -0.46170 - 20 VAL 20 ARG 60 -0.70794 - 21 ALA 26 ASN 28 -0.50071 - 22 PRO 32 ILE 91 -0.44876 - 23 THR 33 ASP 90 -0.49238 - 24 LYS 34 THR 88 -0.31689 - 25 LYS 34 PHE 89 -0.44894 - 26 HIS 35 THR 88 -0.49734 - 27 SER 36 VAL 87 -0.48656 - 28 PHE 39 ARG 219 -0.89499 - 29 THR 41 ARG 80 -0.33485 - 30 GLU 43 ASN 45 -0.67406 - 31 GLU 43 PRO 79 -0.48290 - 32 ASP 44 ALA 78 -0.30652 - 33 SER 47 ASP 73 -0.33234 - 34 SER 47 GLY 74 -0.34835 - 35 ALA 48 LEU 72 -0.36083 - 36 VAL 49 ASN 71 -0.31071 - 37 VAL 49 THR 223 -0.70961 - 38 SER 50 PHE 70 -0.75732 - 39 ILE 51 GLN 69 -0.76983 - 40 HIS 52 GLY 68 -0.70785 - 41 VAL 53 SER 66 -1.12710 - 42 LEU 54 ASN 64 -0.39419 - 43 LEU 54 LYS 65 -0.59720 - 44 ARG 60 ALA 62 -0.99503 - 45 ALA 61 ASP 63 -0.87896 - 46 PRO 79 GLY 81 -0.50780 - 47 ILE 85 ALA 101 -0.74937 - 48 ILE 85 LYS 102 -0.31094 - 49 PHE 89 HIS 98 -0.44561 - 50 ASP 90 LEU 97 -0.71936 - 51 ILE 91 GLY 95 -0.44348 - 52 ILE 91 ILE 96 -0.42664 - 53 ASP 92 ASP 94 -0.92133 - 54 ILE 96 ILE 114 -0.35085 - 55 LEU 97 THR 113 -0.50537 - 56 HIS 98 ILE 112 -0.54929 - 57 VAL 99 LYS 111 -0.43566 - 58 SER 100 GLU 109 -0.48425 - 59 SER 100 GLN 110 -0.42458 - 60 ALA 101 LYS 108 -0.45022 - 61 LYS 102 GLY 107 -0.79909 - 62 LYS 102 LYS 108 -0.33820 - 63 ASP 103 ASN 105 -0.70706 - 64 LYS 115 SER 117 -0.96031 - 65 LEU 120 GLU 124 -0.39278 - 66 ASN 121 ASP 123 -1.11733 - 67 ASN 121 GLU 124 -0.50919 - 68 GLU 122 GLU 124 -1.15171 - 69 GLU 122 ILE 125 -0.44688 - 70 ASP 123 ILE 125 -1.09684 - 71 ASP 123 GLN 126 -0.44584 - 72 GLU 124 GLN 126 -1.57383 - 73 GLU 124 LYS 127 -0.55385 - 74 ILE 125 LYS 127 -1.20996 - 75 ILE 125 MET 128 -0.39180 - 76 GLN 126 MET 128 -1.10654 - 77 GLN 126 VAL 129 -0.61329 - 78 LYS 127 VAL 129 -1.57534 - 79 LYS 127 ARG 130 -0.62317 - 80 MET 128 ARG 130 -0.95555 - 81 MET 128 ASP 131 -0.46700 - 82 VAL 129 ASP 131 -0.91085 - 83 ARG 130 ALA 132 -0.59629 - 84 ARG 130 GLU 133 -0.33706 - 85 ASP 131 GLU 133 -1.47432 - 86 ASP 131 ALA 134 -0.47247 - 87 ALA 132 ALA 134 -0.95729 - 88 ALA 132 ASN 135 -0.50356 - 89 GLU 133 ASN 135 -1.05424 - 90 ASN 135 GLU 137 -1.41413 - 91 ASN 135 ALA 138 -0.49953 - 92 ALA 136 ALA 138 -1.07762 - 93 ALA 136 ASP 139 -0.54185 - 94 GLU 137 ASP 139 -1.57965 - 95 GLU 137 ARG 140 -0.59779 - 96 ALA 138 ARG 140 -1.33934 - 97 ALA 138 LYS 141 -0.58667 - 98 ASP 139 LYS 141 -1.22526 - 99 ASP 139 PHE 142 -0.44294 -100 ARG 140 PHE 142 -0.73331 -101 ARG 140 GLU 143 -0.44343 -102 LYS 141 GLU 143 -1.45410 -103 LYS 141 GLU 144 -0.39897 -104 PHE 142 GLU 144 -0.82311 -105 PHE 142 LEU 145 -0.37188 -106 GLU 143 LEU 145 -1.17978 -107 GLU 143 VAL 146 -0.39685 -108 GLU 144 VAL 146 -0.89646 -109 GLU 144 GLN 147 -0.37930 -110 LEU 145 GLN 147 -1.04361 -111 LEU 145 THR 148 -0.41049 -112 VAL 146 THR 148 -0.74974 -113 VAL 146 ARG 149 -0.47471 -114 GLN 147 ARG 149 -1.25488 -115 GLN 147 ASN 150 -0.46279 -116 THR 148 ASN 150 -0.84343 -117 ARG 149 GLN 151 -0.99156 -118 ARG 149 GLY 152 -0.40881 -119 ASN 150 GLY 152 -1.01069 -120 ASN 150 ASP 153 -0.38186 -121 GLN 151 ASP 153 -1.31953 -122 GLN 151 HIS 154 -0.65626 -123 GLY 152 HIS 154 -2.10987 -124 GLY 152 LEU 155 -0.81233 -125 ASP 153 LEU 155 -1.20284 -126 ASP 153 LEU 156 -0.50592 -127 HIS 154 LEU 156 -0.99065 -128 HIS 154 HIS 157 -0.47222 -129 LEU 155 HIS 157 -0.88404 -130 LEU 155 SER 158 -0.50348 -131 LEU 156 SER 158 -0.99104 -132 LEU 156 THR 159 -0.52627 -133 HIS 157 THR 159 -1.03904 -134 SER 158 ARG 160 -0.69304 -135 SER 158 LYS 161 -0.43233 -136 THR 159 LYS 161 -1.16381 -137 ARG 160 GLN 162 -0.54162 -138 LYS 161 VAL 163 -1.08502 -139 LYS 161 GLU 164 -0.36367 -140 GLN 162 GLU 164 -0.97208 -141 GLN 162 GLU 165 -0.35310 -142 VAL 163 GLU 165 -1.15679 -143 VAL 163 ALA 166 -0.45889 -144 GLU 164 ALA 166 -1.15084 -145 ALA 166 ASP 168 -1.04214 -146 ALA 166 LYS 169 -0.44076 -147 GLY 167 LYS 169 -0.68917 -148 PRO 171 ASP 173 -1.19321 -149 PRO 171 ASP 174 -0.60859 -150 ALA 172 ASP 174 -1.29846 -151 ALA 172 LYS 175 -0.45616 -152 ASP 173 LYS 175 -0.87307 -153 ASP 174 THR 176 -0.75198 -154 LYS 175 ALA 177 -0.78403 -155 LYS 175 ILE 178 -0.36260 -156 THR 176 ILE 178 -0.90034 -157 THR 176 GLU 179 -0.37645 -158 ALA 177 GLU 179 -1.00102 -159 ALA 177 SER 180 -0.56519 -160 ILE 178 SER 180 -1.38997 -161 ILE 178 ALA 181 -0.63665 -162 GLU 179 ALA 181 -1.08105 -163 GLU 179 LEU 182 -0.42113 -164 SER 180 LEU 182 -0.96594 -165 SER 180 THR 183 -0.39049 -166 ALA 181 THR 183 -1.00527 -167 ALA 181 ALA 184 -0.48246 -168 LEU 182 ALA 184 -1.17829 -169 LEU 182 LEU 185 -0.51087 -170 THR 183 LEU 185 -1.12889 -171 THR 183 GLU 186 -0.41351 -172 ALA 184 GLU 186 -1.02790 -173 ALA 184 THR 187 -0.48310 -174 LEU 185 THR 187 -1.18327 -175 LEU 185 ALA 188 -0.49683 -176 GLU 186 ALA 188 -1.06966 -177 GLU 186 LEU 189 -0.36780 -178 THR 187 LEU 189 -1.12518 -179 ALA 188 LYS 190 -0.78752 -180 ASP 193 ALA 195 -1.06354 -181 ASP 193 ALA 196 -0.41176 -182 LYS 194 ALA 196 -1.15229 -183 LYS 194 ILE 197 -0.57617 -184 ALA 195 ILE 197 -1.29661 -185 ALA 195 GLU 198 -0.67666 -186 ALA 196 GLU 198 -1.24758 -187 ALA 196 ALA 199 -0.33688 -188 ILE 197 ALA 199 -0.69258 -189 ILE 197 LYS 200 -0.37272 -190 GLU 198 LYS 200 -1.11927 -191 GLU 198 MET 201 -0.45496 -192 ALA 199 MET 201 -1.09240 -193 ALA 199 GLN 202 -0.57304 -194 LYS 200 GLN 202 -2.01699 -195 LYS 200 GLU 203 -0.57495 -196 MET 201 GLU 203 -0.98395 -197 MET 201 LEU 204 -0.43923 -198 GLN 202 LEU 204 -1.27139 -199 GLN 202 ALA 205 -0.59037 -200 GLU 203 ALA 205 -1.17509 -201 GLU 203 GLN 206 -0.37060 -202 LEU 204 GLN 206 -0.92850 -203 LEU 204 VAL 207 -0.42233 -204 ALA 205 VAL 207 -0.75376 -205 SER 208 LYS 210 -0.86512 -206 SER 208 LEU 211 -0.34744 -207 GLN 209 LEU 211 -0.77714 -208 GLN 209 MET 212 -0.36149 -209 LYS 210 MET 212 -1.29236 -210 LYS 210 GLU 213 -0.48447 -211 LEU 211 GLU 213 -1.17932 -212 LEU 211 ILE 214 -0.59893 -213 MET 212 ILE 214 -1.13808 -214 MET 212 ALA 215 -0.52594 -215 GLU 213 ALA 215 -0.95955 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.60225 - 2 VAL 7 ASN 28 -0.67114 - 3 PRO 9 LYS 27 -0.43460 - 4 LEU 10 ALA 26 -0.47309 - 5 SER 11 ILE 25 -0.79428 - 6 SER 11 GLN 55 -0.94601 - 7 LEU 12 THR 23 -0.48828 - 8 LEU 12 LEU 54 -0.53675 - 9 GLY 13 VAL 53 -0.43531 - 10 ILE 14 MET 21 -0.33513 - 11 GLU 15 VAL 20 -1.03951 - 12 THR 16 GLY 18 -1.75481 - 13 VAL 20 ARG 60 -0.70794 - 14 ALA 26 ASN 28 -0.50071 - 15 PRO 32 ILE 91 -0.44876 - 16 THR 33 ASP 90 -0.49238 - 17 LYS 34 PHE 89 -0.44894 - 18 HIS 35 THR 88 -0.49734 - 19 SER 36 VAL 87 -0.48656 - 20 PHE 39 ARG 219 -0.89499 - 21 THR 41 ARG 80 -0.33485 - 22 GLU 43 ASN 45 -0.67406 - 23 GLU 43 PRO 79 -0.48290 - 24 ASP 44 ALA 78 -0.30652 - 25 SER 47 GLY 74 -0.34835 - 26 ALA 48 LEU 72 -0.36083 - 27 VAL 49 ASN 71 -0.31071 - 28 VAL 49 THR 223 -0.70961 - 29 SER 50 PHE 70 -0.75732 - 30 ILE 51 GLN 69 -0.76983 - 31 HIS 52 GLY 68 -0.70785 - 32 VAL 53 SER 66 -1.12710 - 33 LEU 54 LYS 65 -0.59720 - 34 ARG 60 ALA 62 -0.99503 - 35 ALA 61 ASP 63 -0.87896 - 36 PRO 79 GLY 81 -0.50780 - 37 ILE 85 ALA 101 -0.74937 - 38 PHE 89 HIS 98 -0.44561 - 39 ASP 90 LEU 97 -0.71936 - 40 ILE 91 GLY 95 -0.44348 - 41 ASP 92 ASP 94 -0.92133 - 42 ILE 96 ILE 114 -0.35085 - 43 LEU 97 THR 113 -0.50537 - 44 HIS 98 ILE 112 -0.54929 - 45 VAL 99 LYS 111 -0.43566 - 46 SER 100 GLU 109 -0.48425 - 47 ALA 101 LYS 108 -0.45022 - 48 LYS 102 GLY 107 -0.79909 - 49 ASP 103 ASN 105 -0.70706 - 50 LYS 115 SER 117 -0.96031 - 51 LEU 120 GLU 124 -0.39278 - 52 ASN 121 ASP 123 -1.11733 - 53 ASN 121 GLU 124 -0.50919 - 54 GLU 122 GLU 124 -1.15171 - 55 GLU 122 ILE 125 -0.44688 - 56 ASP 123 ILE 125 -1.09684 - 57 ASP 123 GLN 126 -0.44584 - 58 GLU 124 GLN 126 -1.57383 - 59 GLU 124 LYS 127 -0.55385 - 60 ILE 125 LYS 127 -1.20996 - 61 ILE 125 MET 128 -0.39180 - 62 GLN 126 MET 128 -1.10654 - 63 GLN 126 VAL 129 -0.61329 - 64 LYS 127 VAL 129 -1.57534 - 65 LYS 127 ARG 130 -0.62317 - 66 MET 128 ARG 130 -0.95555 - 67 MET 128 ASP 131 -0.46700 - 68 VAL 129 ASP 131 -0.91085 - 69 ARG 130 ALA 132 -0.59629 - 70 ARG 130 GLU 133 -0.33706 - 71 ASP 131 GLU 133 -1.47432 - 72 ASP 131 ALA 134 -0.47247 - 73 ALA 132 ALA 134 -0.95729 - 74 ALA 132 ASN 135 -0.50356 - 75 GLU 133 ASN 135 -1.05424 - 76 ASN 135 GLU 137 -1.41413 - 77 ASN 135 ALA 138 -0.49953 - 78 ALA 136 ALA 138 -1.07762 - 79 ALA 136 ASP 139 -0.54185 - 80 GLU 137 ASP 139 -1.57965 - 81 GLU 137 ARG 140 -0.59779 - 82 ALA 138 ARG 140 -1.33934 - 83 ALA 138 LYS 141 -0.58667 - 84 ASP 139 LYS 141 -1.22526 - 85 ASP 139 PHE 142 -0.44294 - 86 ARG 140 PHE 142 -0.73331 - 87 ARG 140 GLU 143 -0.44343 - 88 LYS 141 GLU 143 -1.45410 - 89 LYS 141 GLU 144 -0.39897 - 90 PHE 142 GLU 144 -0.82311 - 91 PHE 142 LEU 145 -0.37188 - 92 GLU 143 LEU 145 -1.17978 - 93 GLU 143 VAL 146 -0.39685 - 94 GLU 144 VAL 146 -0.89646 - 95 GLU 144 GLN 147 -0.37930 - 96 LEU 145 GLN 147 -1.04361 - 97 LEU 145 THR 148 -0.41049 - 98 VAL 146 THR 148 -0.74974 - 99 VAL 146 ARG 149 -0.47471 -100 GLN 147 ARG 149 -1.25488 -101 GLN 147 ASN 150 -0.46279 -102 THR 148 ASN 150 -0.84343 -103 ARG 149 GLN 151 -0.99156 -104 ARG 149 GLY 152 -0.40881 -105 ASN 150 GLY 152 -1.01069 -106 ASN 150 ASP 153 -0.38186 -107 GLN 151 ASP 153 -1.31953 -108 GLN 151 HIS 154 -0.65626 -109 GLY 152 HIS 154 -2.10987 -110 GLY 152 LEU 155 -0.81233 -111 ASP 153 LEU 155 -1.20284 -112 ASP 153 LEU 156 -0.50592 -113 HIS 154 LEU 156 -0.99065 -114 HIS 154 HIS 157 -0.47222 -115 LEU 155 HIS 157 -0.88404 -116 LEU 155 SER 158 -0.50348 -117 LEU 156 SER 158 -0.99104 -118 LEU 156 THR 159 -0.52627 -119 HIS 157 THR 159 -1.03904 -120 SER 158 ARG 160 -0.69304 -121 SER 158 LYS 161 -0.43233 -122 THR 159 LYS 161 -1.16381 -123 ARG 160 GLN 162 -0.54162 -124 LYS 161 VAL 163 -1.08502 -125 LYS 161 GLU 164 -0.36367 -126 GLN 162 GLU 164 -0.97208 -127 GLN 162 GLU 165 -0.35310 -128 VAL 163 GLU 165 -1.15679 -129 VAL 163 ALA 166 -0.45889 -130 GLU 164 ALA 166 -1.15084 -131 ALA 166 ASP 168 -1.04214 -132 ALA 166 LYS 169 -0.44076 -133 GLY 167 LYS 169 -0.68917 -134 PRO 171 ASP 173 -1.19321 -135 PRO 171 ASP 174 -0.60859 -136 ALA 172 ASP 174 -1.29846 -137 ALA 172 LYS 175 -0.45616 -138 ASP 173 LYS 175 -0.87307 -139 ASP 174 THR 176 -0.75198 -140 LYS 175 ALA 177 -0.78403 -141 LYS 175 ILE 178 -0.36260 -142 THR 176 ILE 178 -0.90034 -143 THR 176 GLU 179 -0.37645 -144 ALA 177 GLU 179 -1.00102 -145 ALA 177 SER 180 -0.56519 -146 ILE 178 SER 180 -1.38997 -147 ILE 178 ALA 181 -0.63665 -148 GLU 179 ALA 181 -1.08105 -149 GLU 179 LEU 182 -0.42113 -150 SER 180 LEU 182 -0.96594 -151 SER 180 THR 183 -0.39049 -152 ALA 181 THR 183 -1.00527 -153 ALA 181 ALA 184 -0.48246 -154 LEU 182 ALA 184 -1.17829 -155 LEU 182 LEU 185 -0.51087 -156 THR 183 LEU 185 -1.12889 -157 THR 183 GLU 186 -0.41351 -158 ALA 184 GLU 186 -1.02790 -159 ALA 184 THR 187 -0.48310 -160 LEU 185 THR 187 -1.18327 -161 LEU 185 ALA 188 -0.49683 -162 GLU 186 ALA 188 -1.06966 -163 GLU 186 LEU 189 -0.36780 -164 THR 187 LEU 189 -1.12518 -165 ALA 188 LYS 190 -0.78752 -166 ASP 193 ALA 195 -1.06354 -167 ASP 193 ALA 196 -0.41176 -168 LYS 194 ALA 196 -1.15229 -169 LYS 194 ILE 197 -0.57617 -170 ALA 195 ILE 197 -1.29661 -171 ALA 195 GLU 198 -0.67666 -172 ALA 196 GLU 198 -1.24758 -173 ALA 196 ALA 199 -0.33688 -174 ILE 197 ALA 199 -0.69258 -175 ILE 197 LYS 200 -0.37272 -176 GLU 198 LYS 200 -1.11927 -177 GLU 198 MET 201 -0.45496 -178 ALA 199 MET 201 -1.09240 -179 ALA 199 GLN 202 -0.57304 -180 LYS 200 GLN 202 -2.01699 -181 LYS 200 GLU 203 -0.57495 -182 MET 201 GLU 203 -0.98395 -183 MET 201 LEU 204 -0.43923 -184 GLN 202 LEU 204 -1.27139 -185 GLN 202 ALA 205 -0.59037 -186 GLU 203 ALA 205 -1.17509 -187 GLU 203 GLN 206 -0.37060 -188 LEU 204 GLN 206 -0.92850 -189 LEU 204 VAL 207 -0.42233 -190 ALA 205 VAL 207 -0.75376 -191 SER 208 LYS 210 -0.86512 -192 SER 208 LEU 211 -0.34744 -193 GLN 209 LEU 211 -0.77714 -194 GLN 209 MET 212 -0.36149 -195 LYS 210 MET 212 -1.29236 -196 LYS 210 GLU 213 -0.48447 -197 LEU 211 GLU 213 -1.17932 -198 LEU 211 ILE 214 -0.59893 -199 MET 212 ILE 214 -1.13808 -200 MET 212 ALA 215 -0.52594 -201 GLU 213 ALA 215 -0.95955 -Helix 1 121 132 -Helix 2 135 151 -Helix 3 152 160 -Helix 4 174 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 47 52 72 67 -antiparallel beta 5 95 99 114 110 -antiparallel beta 6 99 102 109 106 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 32 37 92 87 - beta 48 53 73 68 - beta 96 100 115 111 - beta 100 103 110 107 - helix 122 133 - helix 136 152 - helix 153 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.366893160381669 1 - roznica 0.367596807830248 1 - roznica 0.368350330943748 1 - roznica 0.369153056843706 1 - roznica 0.370004123346318 1 - roznica 0.370902499516463 1 - roznica 0.371847007036791 1 - roznica 0.372836341959515 1 - roznica 0.373869096438997 1 - roznica 0.374943780076501 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 ILE 14 VAL 20 - 37 ILE 14 MET 21 - 38 ILE 14 ILE 51 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 PRO 32 ASP 92 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 GLU 43 ARG 80 - 94 ASP 44 GLN 46 - 95 ASP 44 PRO 77 - 96 ASP 44 ALA 78 - 97 ASP 44 PRO 79 - 98 ASN 45 SER 47 - 99 ASN 45 PRO 77 -100 GLN 46 ALA 48 -101 SER 47 ASP 73 -102 SER 47 GLY 74 -103 ALA 48 ASN 71 -104 ALA 48 LEU 72 -105 ALA 48 ASP 73 -106 ALA 48 THR 223 -107 VAL 49 PHE 70 -108 VAL 49 ASN 71 -109 VAL 49 LEU 222 -110 VAL 49 THR 223 -111 SER 50 GLN 69 -112 SER 50 PHE 70 -113 SER 50 ASN 71 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 LEU 72 GLY 74 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 ILE 85 ASP 103 -146 GLU 86 SER 100 -147 GLU 86 ALA 101 -148 VAL 87 VAL 99 -149 VAL 87 SER 100 -150 THR 88 HIS 98 -151 THR 88 VAL 99 -152 PHE 89 LEU 97 -153 PHE 89 HIS 98 -154 ASP 90 ILE 96 -155 ASP 90 LEU 97 -156 ILE 91 ALA 93 -157 ILE 91 ASP 94 -158 ILE 91 GLY 95 -159 ILE 91 ILE 96 -160 ILE 91 LEU 97 -161 ASP 92 ASP 94 -162 ASP 92 GLY 95 -163 ALA 93 GLY 95 -164 ASP 94 ILE 96 -165 GLY 95 LYS 115 -166 ILE 96 THR 113 -167 ILE 96 ILE 114 -168 ILE 96 LYS 115 -169 LEU 97 ILE 112 -170 LEU 97 THR 113 -171 HIS 98 LYS 111 -172 HIS 98 ILE 112 -173 HIS 98 THR 113 -174 VAL 99 GLN 110 -175 VAL 99 LYS 111 -176 SER 100 GLU 109 -177 SER 100 GLN 110 -178 ALA 101 LYS 108 -179 ALA 101 GLU 109 -180 LYS 102 LYS 104 -181 LYS 102 ASN 105 -182 LYS 102 SER 106 -183 LYS 102 GLY 107 -184 LYS 102 LYS 108 -185 ASP 103 ASN 105 -186 ASP 103 SER 106 -187 LYS 104 SER 106 -188 ASN 105 GLY 107 -189 SER 106 LYS 108 -190 ILE 114 ALA 116 -191 ILE 114 SER 117 -192 LYS 115 SER 117 -193 ALA 116 SER 118 -194 LEU 120 GLU 122 -195 LEU 120 ASP 123 -196 LEU 120 GLU 124 -197 ASN 121 ASP 123 -198 ASN 121 GLU 124 -199 ASN 121 ILE 125 -200 GLU 122 GLU 124 -201 GLU 122 ILE 125 -202 ASP 123 ILE 125 -203 ASP 123 GLN 126 -204 GLU 124 GLN 126 -205 GLU 124 LYS 127 -206 ILE 125 LYS 127 -207 ILE 125 MET 128 -208 GLN 126 MET 128 -209 GLN 126 VAL 129 -210 GLN 126 ARG 130 -211 LYS 127 VAL 129 -212 LYS 127 ARG 130 -213 LYS 127 ASP 131 -214 MET 128 ARG 130 -215 MET 128 ASP 131 -216 VAL 129 ASP 131 -217 VAL 129 ALA 132 -218 ARG 130 ALA 132 -219 ARG 130 GLU 133 -220 ASP 131 GLU 133 -221 ASP 131 ALA 134 -222 ASP 131 ASN 135 -223 ALA 132 ALA 134 -224 ALA 132 ASN 135 -225 GLU 133 ASN 135 -226 ALA 134 ALA 136 -227 ASN 135 GLU 137 -228 ASN 135 ALA 138 -229 ALA 136 ALA 138 -230 ALA 136 ASP 139 -231 ALA 136 ARG 140 -232 GLU 137 ASP 139 -233 GLU 137 ARG 140 -234 GLU 137 LYS 141 -235 ALA 138 ARG 140 -236 ALA 138 LYS 141 -237 ALA 138 PHE 142 -238 ASP 139 LYS 141 -239 ASP 139 PHE 142 -240 ASP 139 GLU 143 -241 ARG 140 PHE 142 -242 ARG 140 GLU 143 -243 LYS 141 GLU 143 -244 LYS 141 GLU 144 -245 PHE 142 GLU 144 -246 PHE 142 LEU 145 -247 GLU 143 LEU 145 -248 GLU 143 VAL 146 -249 GLU 144 VAL 146 -250 GLU 144 GLN 147 -251 LEU 145 GLN 147 -252 LEU 145 THR 148 -253 LEU 145 ARG 149 -254 VAL 146 THR 148 -255 VAL 146 ARG 149 -256 VAL 146 ASN 150 -257 GLN 147 ARG 149 -258 GLN 147 ASN 150 -259 THR 148 ASN 150 -260 THR 148 GLN 151 -261 ARG 149 GLN 151 -262 ARG 149 GLY 152 -263 ASN 150 GLY 152 -264 ASN 150 ASP 153 -265 GLN 151 ASP 153 -266 GLN 151 HIS 154 -267 GLN 151 LEU 155 -268 GLY 152 HIS 154 -269 GLY 152 LEU 155 -270 GLY 152 LEU 156 -271 ASP 153 LEU 155 -272 ASP 153 LEU 156 -273 ASP 153 HIS 157 -274 HIS 154 LEU 156 -275 HIS 154 HIS 157 -276 HIS 154 SER 158 -277 LEU 155 HIS 157 -278 LEU 155 SER 158 -279 LEU 155 THR 159 -280 LEU 156 SER 158 -281 LEU 156 THR 159 -282 HIS 157 THR 159 -283 HIS 157 ARG 160 -284 SER 158 ARG 160 -285 SER 158 LYS 161 -286 THR 159 LYS 161 -287 THR 159 GLN 162 -288 ARG 160 GLN 162 -289 ARG 160 VAL 163 -290 LYS 161 VAL 163 -291 LYS 161 GLU 164 -292 GLN 162 GLU 164 -293 GLN 162 GLU 165 -294 VAL 163 GLU 165 -295 VAL 163 ALA 166 -296 GLU 164 ALA 166 -297 GLU 165 GLY 167 -298 ALA 166 ASP 168 -299 ALA 166 LYS 169 -300 GLY 167 LYS 169 -301 ASP 168 LEU 170 -302 LEU 170 ALA 172 -303 LEU 170 ASP 173 -304 LEU 170 ASP 174 -305 PRO 171 ASP 173 -306 PRO 171 ASP 174 -307 PRO 171 LYS 175 -308 ALA 172 ASP 174 -309 ALA 172 LYS 175 -310 ASP 173 LYS 175 -311 ASP 173 THR 176 -312 ASP 174 THR 176 -313 ASP 174 ALA 177 -314 LYS 175 ALA 177 -315 LYS 175 ILE 178 -316 THR 176 ILE 178 -317 THR 176 GLU 179 -318 ALA 177 GLU 179 -319 ALA 177 SER 180 -320 ALA 177 ALA 181 -321 ILE 178 SER 180 -322 ILE 178 ALA 181 -323 ILE 178 LEU 182 -324 GLU 179 ALA 181 -325 GLU 179 LEU 182 -326 SER 180 LEU 182 -327 SER 180 THR 183 -328 ALA 181 THR 183 -329 ALA 181 ALA 184 -330 ALA 181 LEU 185 -331 LEU 182 ALA 184 -332 LEU 182 LEU 185 -333 THR 183 LEU 185 -334 THR 183 GLU 186 -335 ALA 184 GLU 186 -336 ALA 184 THR 187 -337 ALA 184 ALA 188 -338 LEU 185 THR 187 -339 LEU 185 ALA 188 -340 GLU 186 ALA 188 -341 GLU 186 LEU 189 -342 THR 187 LEU 189 -343 THR 187 LYS 190 -344 ALA 188 LYS 190 -345 LEU 189 GLY 191 -346 GLY 191 ASP 193 -347 GLU 192 LYS 194 -348 ASP 193 ALA 195 -349 ASP 193 ALA 196 -350 LYS 194 ALA 196 -351 LYS 194 ILE 197 -352 LYS 194 GLU 198 -353 ALA 195 ILE 197 -354 ALA 195 GLU 198 -355 ALA 196 GLU 198 -356 ALA 196 ALA 199 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -210.038702778990 - VDW energy between peptide-group centers: -390.971748298954 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.61267 - 2 VAL 7 ASN 28 -0.66395 - 3 VAL 7 THR 29 -0.65568 - 4 THR 8 LYS 27 -0.34802 - 5 PRO 9 LYS 27 -0.42607 - 6 LEU 10 ALA 26 -0.47769 - 7 LEU 10 GLN 55 -0.47104 - 8 SER 11 ILE 25 -0.79698 - 9 SER 11 GLN 55 -0.94672 - 10 LEU 12 THR 23 -0.48801 - 11 LEU 12 LEU 24 -0.41731 - 12 LEU 12 LEU 54 -0.53559 - 13 GLY 13 VAL 53 -0.43631 - 14 ILE 14 MET 21 -0.34630 - 15 GLU 15 GLY 19 -0.66012 - 16 GLU 15 VAL 20 -0.96682 - 17 THR 16 GLY 18 -1.80509 - 18 GLY 19 ARG 60 -0.65032 - 19 VAL 20 LYS 59 -0.47080 - 20 VAL 20 ARG 60 -0.71538 - 21 ALA 26 ASN 28 -0.51655 - 22 PRO 32 ILE 91 -0.43791 - 23 THR 33 ASP 90 -0.49354 - 24 LYS 34 THR 88 -0.31786 - 25 LYS 34 PHE 89 -0.44460 - 26 HIS 35 THR 88 -0.48691 - 27 SER 36 VAL 87 -0.48107 - 28 PHE 39 ARG 219 -0.88773 - 29 THR 41 ARG 80 -0.33339 - 30 GLU 43 ASN 45 -0.63505 - 31 GLU 43 PRO 79 -0.56035 - 32 ASP 44 ALA 78 -0.30550 - 33 SER 47 ASP 73 -0.32719 - 34 SER 47 GLY 74 -0.35791 - 35 ALA 48 LEU 72 -0.36598 - 36 VAL 49 ASN 71 -0.30325 - 37 VAL 49 THR 223 -0.73399 - 38 SER 50 PHE 70 -0.72927 - 39 ILE 51 GLN 69 -0.75560 - 40 HIS 52 GLY 68 -0.70840 - 41 VAL 53 SER 66 -1.12510 - 42 LEU 54 ASN 64 -0.38943 - 43 LEU 54 LYS 65 -0.60014 - 44 ARG 60 ALA 62 -1.00504 - 45 ALA 61 ASP 63 -0.87877 - 46 PRO 79 GLY 81 -0.50096 - 47 ILE 85 ALA 101 -0.72487 - 48 ILE 85 LYS 102 -0.33511 - 49 PHE 89 HIS 98 -0.45171 - 50 ASP 90 LEU 97 -0.70906 - 51 ILE 91 GLY 95 -0.44439 - 52 ILE 91 ILE 96 -0.43083 - 53 ASP 92 ASP 94 -0.93695 - 54 ILE 96 ILE 114 -0.34808 - 55 LEU 97 THR 113 -0.50052 - 56 HIS 98 ILE 112 -0.55490 - 57 VAL 99 LYS 111 -0.43874 - 58 SER 100 GLU 109 -0.47767 - 59 SER 100 GLN 110 -0.42593 - 60 ALA 101 LYS 108 -0.43304 - 61 LYS 102 GLY 107 -0.76148 - 62 LYS 102 LYS 108 -0.33445 - 63 ASP 103 ASN 105 -0.71630 - 64 LYS 115 SER 117 -0.96003 - 65 LEU 120 GLU 124 -0.40622 - 66 ASN 121 ASP 123 -1.16261 - 67 ASN 121 GLU 124 -0.56303 - 68 GLU 122 GLU 124 -1.30132 - 69 GLU 122 ILE 125 -0.45458 - 70 ASP 123 ILE 125 -1.00193 - 71 ASP 123 GLN 126 -0.41944 - 72 GLU 124 GLN 126 -1.51988 - 73 GLU 124 LYS 127 -0.55140 - 74 ILE 125 LYS 127 -1.30599 - 75 ILE 125 MET 128 -0.40828 - 76 GLN 126 MET 128 -1.19300 - 77 GLN 126 VAL 129 -0.65900 - 78 LYS 127 VAL 129 -1.66488 - 79 LYS 127 ARG 130 -0.61640 - 80 MET 128 ARG 130 -0.90968 - 81 MET 128 ASP 131 -0.45998 - 82 VAL 129 ASP 131 -0.95227 - 83 ARG 130 ALA 132 -0.54770 - 84 ARG 130 GLU 133 -0.31244 - 85 ASP 131 GLU 133 -1.45797 - 86 ASP 131 ALA 134 -0.46678 - 87 ALA 132 ALA 134 -0.97020 - 88 ALA 132 ASN 135 -0.54610 - 89 GLU 133 ASN 135 -1.18748 - 90 ASN 135 GLU 137 -1.37154 - 91 ASN 135 ALA 138 -0.49048 - 92 ALA 136 ALA 138 -1.10323 - 93 ALA 136 ASP 139 -0.56291 - 94 GLU 137 ASP 139 -1.74761 - 95 GLU 137 ARG 140 -0.63420 - 96 ALA 138 ARG 140 -1.30606 - 97 ALA 138 LYS 141 -0.58969 - 98 ASP 139 LYS 141 -1.23117 - 99 ASP 139 PHE 142 -0.40427 -100 ARG 140 PHE 142 -0.67033 -101 ARG 140 GLU 143 -0.43134 -102 LYS 141 GLU 143 -1.50332 -103 LYS 141 GLU 144 -0.40762 -104 PHE 142 GLU 144 -0.84707 -105 PHE 142 LEU 145 -0.38820 -106 GLU 143 LEU 145 -1.29850 -107 GLU 143 VAL 146 -0.41007 -108 GLU 144 VAL 146 -0.85833 -109 GLU 144 GLN 147 -0.37327 -110 LEU 145 GLN 147 -1.06851 -111 LEU 145 THR 148 -0.38724 -112 VAL 146 THR 148 -0.71742 -113 VAL 146 ARG 149 -0.46221 -114 GLN 147 ARG 149 -1.29670 -115 GLN 147 ASN 150 -0.46928 -116 THR 148 ASN 150 -0.87831 -117 THR 148 GLN 151 -0.30059 -118 ARG 149 GLN 151 -1.08664 -119 ARG 149 GLY 152 -0.43321 -120 ASN 150 GLY 152 -1.03566 -121 ASN 150 ASP 153 -0.37758 -122 GLN 151 ASP 153 -1.27586 -123 GLN 151 HIS 154 -0.64157 -124 GLY 152 HIS 154 -2.10267 -125 GLY 152 LEU 155 -0.80835 -126 ASP 153 LEU 155 -1.20486 -127 ASP 153 LEU 156 -0.51005 -128 HIS 154 LEU 156 -0.99499 -129 HIS 154 HIS 157 -0.47100 -130 LEU 155 HIS 157 -0.87627 -131 LEU 155 SER 158 -0.50685 -132 LEU 156 SER 158 -1.01807 -133 LEU 156 THR 159 -0.54237 -134 HIS 157 THR 159 -1.04432 -135 SER 158 ARG 160 -0.64126 -136 SER 158 LYS 161 -0.41538 -137 THR 159 LYS 161 -1.18069 -138 ARG 160 GLN 162 -0.56487 -139 LYS 161 VAL 163 -1.11548 -140 LYS 161 GLU 164 -0.35198 -141 GLN 162 GLU 164 -0.90328 -142 GLN 162 GLU 165 -0.32784 -143 VAL 163 GLU 165 -1.14132 -144 VAL 163 ALA 166 -0.46768 -145 GLU 164 ALA 166 -1.28447 -146 ALA 166 ASP 168 -1.03974 -147 ALA 166 LYS 169 -0.43995 -148 GLY 167 LYS 169 -0.68834 -149 PRO 171 ASP 173 -1.19798 -150 PRO 171 ASP 174 -0.61201 -151 ALA 172 ASP 174 -1.30056 -152 ALA 172 LYS 175 -0.45055 -153 ASP 173 LYS 175 -0.85351 -154 ASP 174 THR 176 -0.76565 -155 LYS 175 ALA 177 -0.78492 -156 LYS 175 ILE 178 -0.36343 -157 THR 176 ILE 178 -0.88278 -158 THR 176 GLU 179 -0.37384 -159 ALA 177 GLU 179 -1.00064 -160 ALA 177 SER 180 -0.56450 -161 ILE 178 SER 180 -1.38906 -162 ILE 178 ALA 181 -0.63944 -163 GLU 179 ALA 181 -1.06836 -164 GLU 179 LEU 182 -0.41685 -165 SER 180 LEU 182 -0.96843 -166 SER 180 THR 183 -0.38959 -167 ALA 181 THR 183 -1.00295 -168 ALA 181 ALA 184 -0.47914 -169 LEU 182 ALA 184 -1.17708 -170 LEU 182 LEU 185 -0.51149 -171 THR 183 LEU 185 -1.13443 -172 THR 183 GLU 186 -0.41855 -173 ALA 184 GLU 186 -1.03682 -174 ALA 184 THR 187 -0.48638 -175 LEU 185 THR 187 -1.18341 -176 LEU 185 ALA 188 -0.49559 -177 GLU 186 ALA 188 -1.05643 -178 GLU 186 LEU 189 -0.36904 -179 THR 187 LEU 189 -1.13629 -180 ALA 188 LYS 190 -0.79220 -181 ASP 193 ALA 195 -1.05957 -182 ASP 193 ALA 196 -0.41064 -183 LYS 194 ALA 196 -1.13256 -184 LYS 194 ILE 197 -0.58033 -185 ALA 195 ILE 197 -1.30264 -186 ALA 195 GLU 198 -0.69006 -187 ALA 196 GLU 198 -1.26000 -188 ALA 196 ALA 199 -0.33317 -189 ILE 197 ALA 199 -0.67174 -190 ILE 197 LYS 200 -0.36127 -191 GLU 198 LYS 200 -1.08788 -192 GLU 198 MET 201 -0.44210 -193 ALA 199 MET 201 -1.07480 -194 ALA 199 GLN 202 -0.58143 -195 LYS 200 GLN 202 -2.05843 -196 LYS 200 GLU 203 -0.59315 -197 MET 201 GLU 203 -0.99864 -198 MET 201 LEU 204 -0.44367 -199 GLN 202 LEU 204 -1.24868 -200 GLN 202 ALA 205 -0.59016 -201 GLU 203 ALA 205 -1.18427 -202 GLU 203 GLN 206 -0.36864 -203 LEU 204 GLN 206 -0.93046 -204 LEU 204 VAL 207 -0.42547 -205 ALA 205 VAL 207 -0.74962 -206 SER 208 LYS 210 -0.86250 -207 SER 208 LEU 211 -0.33978 -208 GLN 209 LEU 211 -0.76021 -209 GLN 209 MET 212 -0.35765 -210 LYS 210 MET 212 -1.31566 -211 LYS 210 GLU 213 -0.48755 -212 LEU 211 GLU 213 -1.18331 -213 LEU 211 ILE 214 -0.60932 -214 MET 212 ILE 214 -1.16421 -215 MET 212 ALA 215 -0.52775 -216 GLU 213 ALA 215 -0.94227 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.61267 - 2 VAL 7 ASN 28 -0.66395 - 3 PRO 9 LYS 27 -0.42607 - 4 LEU 10 ALA 26 -0.47769 - 5 SER 11 ILE 25 -0.79698 - 6 SER 11 GLN 55 -0.94672 - 7 LEU 12 THR 23 -0.48801 - 8 LEU 12 LEU 54 -0.53559 - 9 GLY 13 VAL 53 -0.43631 - 10 ILE 14 MET 21 -0.34630 - 11 GLU 15 VAL 20 -0.96682 - 12 THR 16 GLY 18 -1.80509 - 13 VAL 20 ARG 60 -0.71538 - 14 ALA 26 ASN 28 -0.51655 - 15 PRO 32 ILE 91 -0.43791 - 16 THR 33 ASP 90 -0.49354 - 17 LYS 34 PHE 89 -0.44460 - 18 HIS 35 THR 88 -0.48691 - 19 SER 36 VAL 87 -0.48107 - 20 PHE 39 ARG 219 -0.88773 - 21 THR 41 ARG 80 -0.33339 - 22 GLU 43 ASN 45 -0.63505 - 23 GLU 43 PRO 79 -0.56035 - 24 ASP 44 ALA 78 -0.30550 - 25 SER 47 GLY 74 -0.35791 - 26 ALA 48 LEU 72 -0.36598 - 27 VAL 49 ASN 71 -0.30325 - 28 VAL 49 THR 223 -0.73399 - 29 SER 50 PHE 70 -0.72927 - 30 ILE 51 GLN 69 -0.75560 - 31 HIS 52 GLY 68 -0.70840 - 32 VAL 53 SER 66 -1.12510 - 33 LEU 54 LYS 65 -0.60014 - 34 ARG 60 ALA 62 -1.00504 - 35 ALA 61 ASP 63 -0.87877 - 36 PRO 79 GLY 81 -0.50096 - 37 ILE 85 ALA 101 -0.72487 - 38 PHE 89 HIS 98 -0.45171 - 39 ASP 90 LEU 97 -0.70906 - 40 ILE 91 GLY 95 -0.44439 - 41 ASP 92 ASP 94 -0.93695 - 42 ILE 96 ILE 114 -0.34808 - 43 LEU 97 THR 113 -0.50052 - 44 HIS 98 ILE 112 -0.55490 - 45 VAL 99 LYS 111 -0.43874 - 46 SER 100 GLU 109 -0.47767 - 47 ALA 101 LYS 108 -0.43304 - 48 LYS 102 GLY 107 -0.76148 - 49 ASP 103 ASN 105 -0.71630 - 50 LYS 115 SER 117 -0.96003 - 51 LEU 120 GLU 124 -0.40622 - 52 ASN 121 ASP 123 -1.16261 - 53 ASN 121 GLU 124 -0.56303 - 54 GLU 122 GLU 124 -1.30132 - 55 GLU 122 ILE 125 -0.45458 - 56 ASP 123 ILE 125 -1.00193 - 57 ASP 123 GLN 126 -0.41944 - 58 GLU 124 GLN 126 -1.51988 - 59 GLU 124 LYS 127 -0.55140 - 60 ILE 125 LYS 127 -1.30599 - 61 ILE 125 MET 128 -0.40828 - 62 GLN 126 MET 128 -1.19300 - 63 GLN 126 VAL 129 -0.65900 - 64 LYS 127 VAL 129 -1.66488 - 65 LYS 127 ARG 130 -0.61640 - 66 MET 128 ARG 130 -0.90968 - 67 MET 128 ASP 131 -0.45998 - 68 VAL 129 ASP 131 -0.95227 - 69 ARG 130 ALA 132 -0.54770 - 70 ARG 130 GLU 133 -0.31244 - 71 ASP 131 GLU 133 -1.45797 - 72 ASP 131 ALA 134 -0.46678 - 73 ALA 132 ALA 134 -0.97020 - 74 ALA 132 ASN 135 -0.54610 - 75 GLU 133 ASN 135 -1.18748 - 76 ASN 135 GLU 137 -1.37154 - 77 ASN 135 ALA 138 -0.49048 - 78 ALA 136 ALA 138 -1.10323 - 79 ALA 136 ASP 139 -0.56291 - 80 GLU 137 ASP 139 -1.74761 - 81 GLU 137 ARG 140 -0.63420 - 82 ALA 138 ARG 140 -1.30606 - 83 ALA 138 LYS 141 -0.58969 - 84 ASP 139 LYS 141 -1.23117 - 85 ASP 139 PHE 142 -0.40427 - 86 ARG 140 PHE 142 -0.67033 - 87 ARG 140 GLU 143 -0.43134 - 88 LYS 141 GLU 143 -1.50332 - 89 LYS 141 GLU 144 -0.40762 - 90 PHE 142 GLU 144 -0.84707 - 91 PHE 142 LEU 145 -0.38820 - 92 GLU 143 LEU 145 -1.29850 - 93 GLU 143 VAL 146 -0.41007 - 94 GLU 144 VAL 146 -0.85833 - 95 GLU 144 GLN 147 -0.37327 - 96 LEU 145 GLN 147 -1.06851 - 97 LEU 145 THR 148 -0.38724 - 98 VAL 146 THR 148 -0.71742 - 99 VAL 146 ARG 149 -0.46221 -100 GLN 147 ARG 149 -1.29670 -101 GLN 147 ASN 150 -0.46928 -102 THR 148 ASN 150 -0.87831 -103 THR 148 GLN 151 -0.30059 -104 ARG 149 GLN 151 -1.08664 -105 ARG 149 GLY 152 -0.43321 -106 ASN 150 GLY 152 -1.03566 -107 ASN 150 ASP 153 -0.37758 -108 GLN 151 ASP 153 -1.27586 -109 GLN 151 HIS 154 -0.64157 -110 GLY 152 HIS 154 -2.10267 -111 GLY 152 LEU 155 -0.80835 -112 ASP 153 LEU 155 -1.20486 -113 ASP 153 LEU 156 -0.51005 -114 HIS 154 LEU 156 -0.99499 -115 HIS 154 HIS 157 -0.47100 -116 LEU 155 HIS 157 -0.87627 -117 LEU 155 SER 158 -0.50685 -118 LEU 156 SER 158 -1.01807 -119 LEU 156 THR 159 -0.54237 -120 HIS 157 THR 159 -1.04432 -121 SER 158 ARG 160 -0.64126 -122 SER 158 LYS 161 -0.41538 -123 THR 159 LYS 161 -1.18069 -124 ARG 160 GLN 162 -0.56487 -125 LYS 161 VAL 163 -1.11548 -126 LYS 161 GLU 164 -0.35198 -127 GLN 162 GLU 164 -0.90328 -128 GLN 162 GLU 165 -0.32784 -129 VAL 163 GLU 165 -1.14132 -130 VAL 163 ALA 166 -0.46768 -131 GLU 164 ALA 166 -1.28447 -132 ALA 166 ASP 168 -1.03974 -133 ALA 166 LYS 169 -0.43995 -134 GLY 167 LYS 169 -0.68834 -135 PRO 171 ASP 173 -1.19798 -136 PRO 171 ASP 174 -0.61201 -137 ALA 172 ASP 174 -1.30056 -138 ALA 172 LYS 175 -0.45055 -139 ASP 173 LYS 175 -0.85351 -140 ASP 174 THR 176 -0.76565 -141 LYS 175 ALA 177 -0.78492 -142 LYS 175 ILE 178 -0.36343 -143 THR 176 ILE 178 -0.88278 -144 THR 176 GLU 179 -0.37384 -145 ALA 177 GLU 179 -1.00064 -146 ALA 177 SER 180 -0.56450 -147 ILE 178 SER 180 -1.38906 -148 ILE 178 ALA 181 -0.63944 -149 GLU 179 ALA 181 -1.06836 -150 GLU 179 LEU 182 -0.41685 -151 SER 180 LEU 182 -0.96843 -152 SER 180 THR 183 -0.38959 -153 ALA 181 THR 183 -1.00295 -154 ALA 181 ALA 184 -0.47914 -155 LEU 182 ALA 184 -1.17708 -156 LEU 182 LEU 185 -0.51149 -157 THR 183 LEU 185 -1.13443 -158 THR 183 GLU 186 -0.41855 -159 ALA 184 GLU 186 -1.03682 -160 ALA 184 THR 187 -0.48638 -161 LEU 185 THR 187 -1.18341 -162 LEU 185 ALA 188 -0.49559 -163 GLU 186 ALA 188 -1.05643 -164 GLU 186 LEU 189 -0.36904 -165 THR 187 LEU 189 -1.13629 -166 ALA 188 LYS 190 -0.79220 -167 ASP 193 ALA 195 -1.05957 -168 ASP 193 ALA 196 -0.41064 -169 LYS 194 ALA 196 -1.13256 -170 LYS 194 ILE 197 -0.58033 -171 ALA 195 ILE 197 -1.30264 -172 ALA 195 GLU 198 -0.69006 -173 ALA 196 GLU 198 -1.26000 -174 ALA 196 ALA 199 -0.33317 -175 ILE 197 ALA 199 -0.67174 -176 ILE 197 LYS 200 -0.36127 -177 GLU 198 LYS 200 -1.08788 -178 GLU 198 MET 201 -0.44210 -179 ALA 199 MET 201 -1.07480 -180 ALA 199 GLN 202 -0.58143 -181 LYS 200 GLN 202 -2.05843 -182 LYS 200 GLU 203 -0.59315 -183 MET 201 GLU 203 -0.99864 -184 MET 201 LEU 204 -0.44367 -185 GLN 202 LEU 204 -1.24868 -186 GLN 202 ALA 205 -0.59016 -187 GLU 203 ALA 205 -1.18427 -188 GLU 203 GLN 206 -0.36864 -189 LEU 204 GLN 206 -0.93046 -190 LEU 204 VAL 207 -0.42547 -191 ALA 205 VAL 207 -0.74962 -192 SER 208 LYS 210 -0.86250 -193 SER 208 LEU 211 -0.33978 -194 GLN 209 LEU 211 -0.76021 -195 GLN 209 MET 212 -0.35765 -196 LYS 210 MET 212 -1.31566 -197 LYS 210 GLU 213 -0.48755 -198 LEU 211 GLU 213 -1.18331 -199 LEU 211 ILE 214 -0.60932 -200 MET 212 ILE 214 -1.16421 -201 MET 212 ALA 215 -0.52775 -202 GLU 213 ALA 215 -0.94227 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 47 52 72 67 -antiparallel beta 5 95 99 114 110 -antiparallel beta 6 99 102 109 106 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 32 37 92 87 - beta 48 53 73 68 - beta 96 100 115 111 - beta 100 103 110 107 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.376057255919345 1 - roznica 0.377209522679585 1 - roznica 0.378398962079987 1 - roznica 0.379623948073055 1 - roznica 0.380882861497499 1 - roznica 0.382174102707012 1 - roznica 0.383496102033661 1 - roznica 0.384847327989785 1 - roznica 0.386226293139531 1 - roznica 0.387631557554942 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 ILE 14 VAL 20 - 37 ILE 14 MET 21 - 38 ILE 14 ILE 51 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 PRO 32 ASP 92 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 GLU 43 ARG 80 - 94 ASP 44 GLN 46 - 95 ASP 44 PRO 77 - 96 ASP 44 ALA 78 - 97 ASP 44 PRO 79 - 98 ASN 45 SER 47 - 99 ASN 45 PRO 77 -100 GLN 46 ALA 48 -101 SER 47 ASP 73 -102 SER 47 GLY 74 -103 ALA 48 ASN 71 -104 ALA 48 LEU 72 -105 ALA 48 ASP 73 -106 ALA 48 THR 223 -107 VAL 49 PHE 70 -108 VAL 49 ASN 71 -109 VAL 49 LEU 222 -110 VAL 49 THR 223 -111 SER 50 GLN 69 -112 SER 50 PHE 70 -113 ILE 51 GLY 68 -114 ILE 51 GLN 69 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 LEU 72 GLY 74 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 ILE 85 ASP 103 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 ASN 105 -181 LYS 102 SER 106 -182 LYS 102 GLY 107 -183 LYS 102 LYS 108 -184 ASP 103 ASN 105 -185 ASP 103 SER 106 -186 LYS 104 SER 106 -187 ASN 105 GLY 107 -188 SER 106 LYS 108 -189 ILE 114 ALA 116 -190 ILE 114 SER 117 -191 LYS 115 SER 117 -192 ALA 116 SER 118 -193 LEU 120 GLU 122 -194 LEU 120 ASP 123 -195 LEU 120 GLU 124 -196 ASN 121 ASP 123 -197 ASN 121 GLU 124 -198 ASN 121 ILE 125 -199 GLU 122 GLU 124 -200 GLU 122 ILE 125 -201 ASP 123 ILE 125 -202 ASP 123 GLN 126 -203 GLU 124 GLN 126 -204 GLU 124 LYS 127 -205 ILE 125 LYS 127 -206 ILE 125 MET 128 -207 GLN 126 MET 128 -208 GLN 126 VAL 129 -209 GLN 126 ARG 130 -210 LYS 127 VAL 129 -211 LYS 127 ARG 130 -212 LYS 127 ASP 131 -213 MET 128 ARG 130 -214 MET 128 ASP 131 -215 VAL 129 ASP 131 -216 VAL 129 ALA 132 -217 ARG 130 ALA 132 -218 ARG 130 GLU 133 -219 ASP 131 GLU 133 -220 ASP 131 ALA 134 -221 ASP 131 ASN 135 -222 ALA 132 ALA 134 -223 ALA 132 ASN 135 -224 GLU 133 ASN 135 -225 ALA 134 ALA 136 -226 ASN 135 GLU 137 -227 ASN 135 ALA 138 -228 ALA 136 ALA 138 -229 ALA 136 ASP 139 -230 ALA 136 ARG 140 -231 GLU 137 ASP 139 -232 GLU 137 ARG 140 -233 GLU 137 LYS 141 -234 ALA 138 ARG 140 -235 ALA 138 LYS 141 -236 ALA 138 PHE 142 -237 ASP 139 LYS 141 -238 ASP 139 PHE 142 -239 ASP 139 GLU 143 -240 ARG 140 PHE 142 -241 ARG 140 GLU 143 -242 LYS 141 GLU 143 -243 LYS 141 GLU 144 -244 PHE 142 GLU 144 -245 PHE 142 LEU 145 -246 GLU 143 LEU 145 -247 GLU 143 VAL 146 -248 GLU 144 VAL 146 -249 GLU 144 GLN 147 -250 LEU 145 GLN 147 -251 LEU 145 THR 148 -252 LEU 145 ARG 149 -253 VAL 146 THR 148 -254 VAL 146 ARG 149 -255 VAL 146 ASN 150 -256 GLN 147 ARG 149 -257 GLN 147 ASN 150 -258 THR 148 ASN 150 -259 THR 148 GLN 151 -260 ARG 149 GLN 151 -261 ARG 149 GLY 152 -262 ASN 150 GLY 152 -263 ASN 150 ASP 153 -264 GLN 151 ASP 153 -265 GLN 151 HIS 154 -266 GLN 151 LEU 155 -267 GLY 152 HIS 154 -268 GLY 152 LEU 155 -269 GLY 152 LEU 156 -270 ASP 153 LEU 155 -271 ASP 153 LEU 156 -272 ASP 153 HIS 157 -273 HIS 154 LEU 156 -274 HIS 154 HIS 157 -275 HIS 154 SER 158 -276 LEU 155 HIS 157 -277 LEU 155 SER 158 -278 LEU 155 THR 159 -279 LEU 156 SER 158 -280 LEU 156 THR 159 -281 HIS 157 THR 159 -282 HIS 157 ARG 160 -283 SER 158 ARG 160 -284 SER 158 LYS 161 -285 SER 158 GLN 162 -286 THR 159 LYS 161 -287 THR 159 GLN 162 -288 ARG 160 GLN 162 -289 ARG 160 VAL 163 -290 LYS 161 VAL 163 -291 LYS 161 GLU 164 -292 GLN 162 GLU 164 -293 GLN 162 GLU 165 -294 VAL 163 GLU 165 -295 VAL 163 ALA 166 -296 GLU 164 ALA 166 -297 GLU 165 GLY 167 -298 ALA 166 ASP 168 -299 ALA 166 LYS 169 -300 GLY 167 LYS 169 -301 ASP 168 LEU 170 -302 LEU 170 ALA 172 -303 LEU 170 ASP 173 -304 LEU 170 ASP 174 -305 PRO 171 ASP 173 -306 PRO 171 ASP 174 -307 PRO 171 LYS 175 -308 ALA 172 ASP 174 -309 ALA 172 LYS 175 -310 ASP 173 LYS 175 -311 ASP 173 THR 176 -312 ASP 174 THR 176 -313 ASP 174 ALA 177 -314 LYS 175 ALA 177 -315 LYS 175 ILE 178 -316 THR 176 ILE 178 -317 THR 176 GLU 179 -318 ALA 177 GLU 179 -319 ALA 177 SER 180 -320 ALA 177 ALA 181 -321 ILE 178 SER 180 -322 ILE 178 ALA 181 -323 ILE 178 LEU 182 -324 GLU 179 ALA 181 -325 GLU 179 LEU 182 -326 SER 180 LEU 182 -327 SER 180 THR 183 -328 ALA 181 THR 183 -329 ALA 181 ALA 184 -330 ALA 181 LEU 185 -331 LEU 182 ALA 184 -332 LEU 182 LEU 185 -333 THR 183 LEU 185 -334 THR 183 GLU 186 -335 ALA 184 GLU 186 -336 ALA 184 THR 187 -337 ALA 184 ALA 188 -338 LEU 185 THR 187 -339 LEU 185 ALA 188 -340 GLU 186 ALA 188 -341 GLU 186 LEU 189 -342 THR 187 LEU 189 -343 THR 187 LYS 190 -344 ALA 188 LYS 190 -345 LEU 189 GLY 191 -346 GLY 191 ASP 193 -347 GLU 192 LYS 194 -348 ASP 193 ALA 195 -349 ASP 193 ALA 196 -350 LYS 194 ALA 196 -351 LYS 194 ILE 197 -352 LYS 194 GLU 198 -353 ALA 195 ILE 197 -354 ALA 195 GLU 198 -355 ALA 195 ALA 199 -356 ALA 196 GLU 198 -357 ALA 196 ALA 199 -358 ILE 197 ALA 199 -359 ILE 197 LYS 200 -360 GLU 198 LYS 200 -361 GLU 198 MET 201 -362 ALA 199 MET 201 -363 ALA 199 GLN 202 -364 LYS 200 GLN 202 -365 LYS 200 GLU 203 -366 LYS 200 LEU 204 -367 MET 201 GLU 203 -368 MET 201 LEU 204 -369 MET 201 ALA 205 -370 GLN 202 LEU 204 -371 GLN 202 ALA 205 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 ALA 205 SER 208 -378 GLN 206 SER 208 -379 VAL 207 GLN 209 -380 SER 208 LYS 210 -381 SER 208 LEU 211 -382 GLN 209 LEU 211 -383 GLN 209 MET 212 -384 LYS 210 MET 212 -385 LYS 210 GLU 213 -386 LYS 210 ILE 214 -387 LEU 211 GLU 213 -388 LEU 211 ILE 214 -389 LEU 211 ALA 215 -390 MET 212 ILE 214 -391 MET 212 ALA 215 -392 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.050809385824 - VDW energy between peptide-group centers: -386.563493225314 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.61803 - 2 VAL 7 ASN 28 -0.65778 - 3 VAL 7 THR 29 -0.65722 - 4 THR 8 LYS 27 -0.33986 - 5 PRO 9 LYS 27 -0.41858 - 6 LEU 10 ALA 26 -0.48314 - 7 LEU 10 GLN 55 -0.47393 - 8 SER 11 ILE 25 -0.79543 - 9 SER 11 GLN 55 -0.94810 - 10 LEU 12 THR 23 -0.48576 - 11 LEU 12 LEU 24 -0.40465 - 12 LEU 12 LEU 54 -0.53619 - 13 GLY 13 VAL 53 -0.44113 - 14 ILE 14 MET 21 -0.35947 - 15 GLU 15 GLY 19 -0.66348 - 16 GLU 15 VAL 20 -0.90208 - 17 THR 16 GLY 18 -1.84579 - 18 GLY 19 ARG 60 -0.65014 - 19 VAL 20 LYS 59 -0.47965 - 20 VAL 20 ARG 60 -0.71641 - 21 ALA 26 ASN 28 -0.53074 - 22 PRO 32 ILE 91 -0.42563 - 23 THR 33 ASP 90 -0.49378 - 24 LYS 34 THR 88 -0.31834 - 25 LYS 34 PHE 89 -0.43969 - 26 HIS 35 THR 88 -0.47505 - 27 SER 36 VAL 87 -0.47832 - 28 PHE 39 ARG 219 -0.88092 - 29 THR 41 ARG 80 -0.33017 - 30 GLU 43 ASN 45 -0.60043 - 31 GLU 43 PRO 79 -0.65924 - 32 ASP 44 ALA 78 -0.30576 - 33 SER 47 ASP 73 -0.32332 - 34 SER 47 GLY 74 -0.36862 - 35 ALA 48 LEU 72 -0.37350 - 36 VAL 49 THR 223 -0.76061 - 37 SER 50 PHE 70 -0.69917 - 38 ILE 51 GLN 69 -0.74605 - 39 HIS 52 GLY 68 -0.70504 - 40 VAL 53 SER 66 -1.11574 - 41 LEU 54 ASN 64 -0.38478 - 42 LEU 54 LYS 65 -0.60170 - 43 ARG 60 ALA 62 -1.01592 - 44 ALA 61 ASP 63 -0.87670 - 45 ILE 85 ALA 101 -0.70202 - 46 ILE 85 LYS 102 -0.35548 - 47 PHE 89 HIS 98 -0.45457 - 48 ASP 90 LEU 97 -0.70033 - 49 ILE 91 GLY 95 -0.44688 - 50 ILE 91 ILE 96 -0.43422 - 51 ASP 92 ASP 94 -0.95558 - 52 ILE 96 ILE 114 -0.34335 - 53 LEU 97 THR 113 -0.49852 - 54 HIS 98 ILE 112 -0.55655 - 55 VAL 99 LYS 111 -0.44462 - 56 SER 100 GLU 109 -0.47537 - 57 SER 100 GLN 110 -0.42610 - 58 ALA 101 LYS 108 -0.41455 - 59 LYS 102 GLY 107 -0.72671 - 60 LYS 102 LYS 108 -0.33017 - 61 ASP 103 ASN 105 -0.72976 - 62 LYS 115 SER 117 -0.96125 - 63 LEU 120 GLU 124 -0.42245 - 64 ASN 121 ASP 123 -1.20425 - 65 ASN 121 GLU 124 -0.63117 - 66 GLU 122 GLU 124 -1.48780 - 67 GLU 122 ILE 125 -0.46329 - 68 ASP 123 ILE 125 -0.91222 - 69 ASP 123 GLN 126 -0.39064 - 70 GLU 124 GLN 126 -1.43262 - 71 GLU 124 LYS 127 -0.55144 - 72 ILE 125 LYS 127 -1.41302 - 73 ILE 125 MET 128 -0.42423 - 74 GLN 126 MET 128 -1.28464 - 75 GLN 126 VAL 129 -0.70799 - 76 LYS 127 VAL 129 -1.68619 - 77 LYS 127 ARG 130 -0.60252 - 78 MET 128 ARG 130 -0.86803 - 79 MET 128 ASP 131 -0.45554 - 80 VAL 129 ASP 131 -0.99386 - 81 ASP 131 GLU 133 -1.40077 - 82 ASP 131 ALA 134 -0.45534 - 83 ALA 132 ALA 134 -0.97065 - 84 ALA 132 ASN 135 -0.60064 - 85 GLU 133 ASN 135 -1.37806 - 86 ASN 135 GLU 137 -1.29566 - 87 ASN 135 ALA 138 -0.47607 - 88 ALA 136 ALA 138 -1.12521 - 89 ALA 136 ASP 139 -0.58293 - 90 GLU 137 ASP 139 -1.96068 - 91 GLU 137 ARG 140 -0.67820 - 92 ALA 138 ARG 140 -1.27714 - 93 ALA 138 LYS 141 -0.59531 - 94 ASP 139 LYS 141 -1.23677 - 95 ASP 139 PHE 142 -0.36710 - 96 ARG 140 PHE 142 -0.61241 - 97 ARG 140 GLU 143 -0.41575 - 98 LYS 141 GLU 143 -1.52738 - 99 LYS 141 GLU 144 -0.41575 -100 PHE 142 GLU 144 -0.86770 -101 PHE 142 LEU 145 -0.40498 -102 GLU 143 LEU 145 -1.45169 -103 GLU 143 VAL 146 -0.42609 -104 GLU 144 VAL 146 -0.81628 -105 GLU 144 GLN 147 -0.36735 -106 LEU 145 GLN 147 -1.09489 -107 LEU 145 THR 148 -0.36187 -108 VAL 146 THR 148 -0.68464 -109 VAL 146 ARG 149 -0.44539 -110 GLN 147 ARG 149 -1.30519 -111 GLN 147 ASN 150 -0.47336 -112 THR 148 ASN 150 -0.91542 -113 THR 148 GLN 151 -0.30982 -114 ARG 149 GLN 151 -1.21546 -115 ARG 149 GLY 152 -0.46377 -116 ASN 150 GLY 152 -1.05793 -117 ASN 150 ASP 153 -0.37103 -118 GLN 151 ASP 153 -1.23040 -119 GLN 151 HIS 154 -0.62316 -120 GLY 152 HIS 154 -2.10202 -121 GLY 152 LEU 155 -0.80314 -122 ASP 153 LEU 155 -1.20695 -123 ASP 153 LEU 156 -0.51461 -124 HIS 154 LEU 156 -0.99963 -125 HIS 154 HIS 157 -0.47048 -126 LEU 155 HIS 157 -0.87165 -127 LEU 155 SER 158 -0.51071 -128 LEU 156 SER 158 -1.04630 -129 LEU 156 THR 159 -0.56091 -130 HIS 157 THR 159 -1.04594 -131 SER 158 ARG 160 -0.58885 -132 SER 158 LYS 161 -0.39350 -133 THR 159 LYS 161 -1.17926 -134 ARG 160 GLN 162 -0.57907 -135 LYS 161 VAL 163 -1.17576 -136 LYS 161 GLU 164 -0.34111 -137 GLN 162 GLU 164 -0.81285 -138 GLN 162 GLU 165 -0.30045 -139 VAL 163 GLU 165 -1.10615 -140 VAL 163 ALA 166 -0.47196 -141 GLU 164 ALA 166 -1.43817 -142 ALA 166 ASP 168 -1.04151 -143 ALA 166 LYS 169 -0.44382 -144 GLY 167 LYS 169 -0.69237 -145 PRO 171 ASP 173 -1.20592 -146 PRO 171 ASP 174 -0.61610 -147 ALA 172 ASP 174 -1.30629 -148 ALA 172 LYS 175 -0.44579 -149 ASP 173 LYS 175 -0.83764 -150 ASP 174 THR 176 -0.77704 -151 LYS 175 ALA 177 -0.78462 -152 LYS 175 ILE 178 -0.36421 -153 THR 176 ILE 178 -0.87519 -154 THR 176 GLU 179 -0.37284 -155 ALA 177 GLU 179 -0.99921 -156 ALA 177 SER 180 -0.56620 -157 ILE 178 SER 180 -1.40219 -158 ILE 178 ALA 181 -0.64241 -159 GLU 179 ALA 181 -1.05463 -160 GLU 179 LEU 182 -0.41240 -161 SER 180 LEU 182 -0.97138 -162 SER 180 THR 183 -0.38869 -163 ALA 181 THR 183 -1.00593 -164 ALA 181 ALA 184 -0.47605 -165 LEU 182 ALA 184 -1.17533 -166 LEU 182 LEU 185 -0.51171 -167 THR 183 LEU 185 -1.14202 -168 THR 183 GLU 186 -0.42411 -169 ALA 184 GLU 186 -1.05246 -170 ALA 184 THR 187 -0.49071 -171 LEU 185 THR 187 -1.18480 -172 LEU 185 ALA 188 -0.49389 -173 GLU 186 ALA 188 -1.04323 -174 GLU 186 LEU 189 -0.36929 -175 THR 187 LEU 189 -1.14771 -176 ALA 188 LYS 190 -0.79895 -177 ASP 193 ALA 195 -1.05801 -178 ASP 193 ALA 196 -0.40874 -179 LYS 194 ALA 196 -1.10814 -180 LYS 194 ILE 197 -0.58354 -181 ALA 195 ILE 197 -1.31493 -182 ALA 195 GLU 198 -0.70918 -183 ALA 196 GLU 198 -1.27719 -184 ALA 196 ALA 199 -0.33099 -185 ILE 197 ALA 199 -0.65550 -186 ILE 197 LYS 200 -0.34843 -187 GLU 198 LYS 200 -1.04109 -188 GLU 198 MET 201 -0.42714 -189 ALA 199 MET 201 -1.06961 -190 ALA 199 GLN 202 -0.58886 -191 LYS 200 GLN 202 -2.12198 -192 LYS 200 GLU 203 -0.61458 -193 MET 201 GLU 203 -1.01781 -194 MET 201 LEU 204 -0.44787 -195 GLN 202 LEU 204 -1.23098 -196 GLN 202 ALA 205 -0.58894 -197 GLU 203 ALA 205 -1.18630 -198 GLU 203 GLN 206 -0.36781 -199 LEU 204 GLN 206 -0.93750 -200 LEU 204 VAL 207 -0.42840 -201 ALA 205 VAL 207 -0.74473 -202 SER 208 LYS 210 -0.86065 -203 SER 208 LEU 211 -0.33290 -204 GLN 209 LEU 211 -0.74557 -205 GLN 209 MET 212 -0.35334 -206 LYS 210 MET 212 -1.33058 -207 LYS 210 GLU 213 -0.49071 -208 LEU 211 GLU 213 -1.18995 -209 LEU 211 ILE 214 -0.62087 -210 MET 212 ILE 214 -1.18945 -211 MET 212 ALA 215 -0.52909 -212 GLU 213 ALA 215 -0.92237 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.61803 - 2 VAL 7 ASN 28 -0.65778 - 3 PRO 9 LYS 27 -0.41858 - 4 LEU 10 ALA 26 -0.48314 - 5 SER 11 ILE 25 -0.79543 - 6 SER 11 GLN 55 -0.94810 - 7 LEU 12 THR 23 -0.48576 - 8 LEU 12 LEU 54 -0.53619 - 9 GLY 13 VAL 53 -0.44113 - 10 ILE 14 MET 21 -0.35947 - 11 GLU 15 VAL 20 -0.90208 - 12 THR 16 GLY 18 -1.84579 - 13 VAL 20 ARG 60 -0.71641 - 14 ALA 26 ASN 28 -0.53074 - 15 PRO 32 ILE 91 -0.42563 - 16 THR 33 ASP 90 -0.49378 - 17 LYS 34 PHE 89 -0.43969 - 18 HIS 35 THR 88 -0.47505 - 19 SER 36 VAL 87 -0.47832 - 20 PHE 39 ARG 219 -0.88092 - 21 THR 41 ARG 80 -0.33017 - 22 GLU 43 ASN 45 -0.60043 - 23 GLU 43 PRO 79 -0.65924 - 24 ASP 44 ALA 78 -0.30576 - 25 SER 47 GLY 74 -0.36862 - 26 ALA 48 LEU 72 -0.37350 - 27 VAL 49 THR 223 -0.76061 - 28 SER 50 PHE 70 -0.69917 - 29 ILE 51 GLN 69 -0.74605 - 30 HIS 52 GLY 68 -0.70504 - 31 VAL 53 SER 66 -1.11574 - 32 LEU 54 LYS 65 -0.60170 - 33 ARG 60 ALA 62 -1.01592 - 34 ALA 61 ASP 63 -0.87670 - 35 ILE 85 ALA 101 -0.70202 - 36 PHE 89 HIS 98 -0.45457 - 37 ASP 90 LEU 97 -0.70033 - 38 ILE 91 GLY 95 -0.44688 - 39 ASP 92 ASP 94 -0.95558 - 40 ILE 96 ILE 114 -0.34335 - 41 LEU 97 THR 113 -0.49852 - 42 HIS 98 ILE 112 -0.55655 - 43 VAL 99 LYS 111 -0.44462 - 44 SER 100 GLU 109 -0.47537 - 45 ALA 101 LYS 108 -0.41455 - 46 LYS 102 GLY 107 -0.72671 - 47 ASP 103 ASN 105 -0.72976 - 48 LYS 115 SER 117 -0.96125 - 49 LEU 120 GLU 124 -0.42245 - 50 ASN 121 ASP 123 -1.20425 - 51 ASN 121 GLU 124 -0.63117 - 52 GLU 122 GLU 124 -1.48780 - 53 GLU 122 ILE 125 -0.46329 - 54 ASP 123 ILE 125 -0.91222 - 55 ASP 123 GLN 126 -0.39064 - 56 GLU 124 GLN 126 -1.43262 - 57 GLU 124 LYS 127 -0.55144 - 58 ILE 125 LYS 127 -1.41302 - 59 ILE 125 MET 128 -0.42423 - 60 GLN 126 MET 128 -1.28464 - 61 GLN 126 VAL 129 -0.70799 - 62 LYS 127 VAL 129 -1.68619 - 63 LYS 127 ARG 130 -0.60252 - 64 MET 128 ARG 130 -0.86803 - 65 MET 128 ASP 131 -0.45554 - 66 VAL 129 ASP 131 -0.99386 - 67 ASP 131 GLU 133 -1.40077 - 68 ASP 131 ALA 134 -0.45534 - 69 ALA 132 ALA 134 -0.97065 - 70 ALA 132 ASN 135 -0.60064 - 71 GLU 133 ASN 135 -1.37806 - 72 ASN 135 GLU 137 -1.29566 - 73 ASN 135 ALA 138 -0.47607 - 74 ALA 136 ALA 138 -1.12521 - 75 ALA 136 ASP 139 -0.58293 - 76 GLU 137 ASP 139 -1.96068 - 77 GLU 137 ARG 140 -0.67820 - 78 ALA 138 ARG 140 -1.27714 - 79 ALA 138 LYS 141 -0.59531 - 80 ASP 139 LYS 141 -1.23677 - 81 ASP 139 PHE 142 -0.36710 - 82 ARG 140 PHE 142 -0.61241 - 83 ARG 140 GLU 143 -0.41575 - 84 LYS 141 GLU 143 -1.52738 - 85 LYS 141 GLU 144 -0.41575 - 86 PHE 142 GLU 144 -0.86770 - 87 PHE 142 LEU 145 -0.40498 - 88 GLU 143 LEU 145 -1.45169 - 89 GLU 143 VAL 146 -0.42609 - 90 GLU 144 VAL 146 -0.81628 - 91 GLU 144 GLN 147 -0.36735 - 92 LEU 145 GLN 147 -1.09489 - 93 LEU 145 THR 148 -0.36187 - 94 VAL 146 THR 148 -0.68464 - 95 VAL 146 ARG 149 -0.44539 - 96 GLN 147 ARG 149 -1.30519 - 97 GLN 147 ASN 150 -0.47336 - 98 THR 148 ASN 150 -0.91542 - 99 THR 148 GLN 151 -0.30982 -100 ARG 149 GLN 151 -1.21546 -101 ARG 149 GLY 152 -0.46377 -102 ASN 150 GLY 152 -1.05793 -103 ASN 150 ASP 153 -0.37103 -104 GLN 151 ASP 153 -1.23040 -105 GLN 151 HIS 154 -0.62316 -106 GLY 152 HIS 154 -2.10202 -107 GLY 152 LEU 155 -0.80314 -108 ASP 153 LEU 155 -1.20695 -109 ASP 153 LEU 156 -0.51461 -110 HIS 154 LEU 156 -0.99963 -111 HIS 154 HIS 157 -0.47048 -112 LEU 155 HIS 157 -0.87165 -113 LEU 155 SER 158 -0.51071 -114 LEU 156 SER 158 -1.04630 -115 LEU 156 THR 159 -0.56091 -116 HIS 157 THR 159 -1.04594 -117 SER 158 ARG 160 -0.58885 -118 SER 158 LYS 161 -0.39350 -119 THR 159 LYS 161 -1.17926 -120 ARG 160 GLN 162 -0.57907 -121 LYS 161 VAL 163 -1.17576 -122 LYS 161 GLU 164 -0.34111 -123 GLN 162 GLU 164 -0.81285 -124 GLN 162 GLU 165 -0.30045 -125 VAL 163 GLU 165 -1.10615 -126 VAL 163 ALA 166 -0.47196 -127 GLU 164 ALA 166 -1.43817 -128 ALA 166 ASP 168 -1.04151 -129 ALA 166 LYS 169 -0.44382 -130 GLY 167 LYS 169 -0.69237 -131 PRO 171 ASP 173 -1.20592 -132 PRO 171 ASP 174 -0.61610 -133 ALA 172 ASP 174 -1.30629 -134 ALA 172 LYS 175 -0.44579 -135 ASP 173 LYS 175 -0.83764 -136 ASP 174 THR 176 -0.77704 -137 LYS 175 ALA 177 -0.78462 -138 LYS 175 ILE 178 -0.36421 -139 THR 176 ILE 178 -0.87519 -140 THR 176 GLU 179 -0.37284 -141 ALA 177 GLU 179 -0.99921 -142 ALA 177 SER 180 -0.56620 -143 ILE 178 SER 180 -1.40219 -144 ILE 178 ALA 181 -0.64241 -145 GLU 179 ALA 181 -1.05463 -146 GLU 179 LEU 182 -0.41240 -147 SER 180 LEU 182 -0.97138 -148 SER 180 THR 183 -0.38869 -149 ALA 181 THR 183 -1.00593 -150 ALA 181 ALA 184 -0.47605 -151 LEU 182 ALA 184 -1.17533 -152 LEU 182 LEU 185 -0.51171 -153 THR 183 LEU 185 -1.14202 -154 THR 183 GLU 186 -0.42411 -155 ALA 184 GLU 186 -1.05246 -156 ALA 184 THR 187 -0.49071 -157 LEU 185 THR 187 -1.18480 -158 LEU 185 ALA 188 -0.49389 -159 GLU 186 ALA 188 -1.04323 -160 GLU 186 LEU 189 -0.36929 -161 THR 187 LEU 189 -1.14771 -162 ALA 188 LYS 190 -0.79895 -163 ASP 193 ALA 195 -1.05801 -164 ASP 193 ALA 196 -0.40874 -165 LYS 194 ALA 196 -1.10814 -166 LYS 194 ILE 197 -0.58354 -167 ALA 195 ILE 197 -1.31493 -168 ALA 195 GLU 198 -0.70918 -169 ALA 196 GLU 198 -1.27719 -170 ALA 196 ALA 199 -0.33099 -171 ILE 197 ALA 199 -0.65550 -172 ILE 197 LYS 200 -0.34843 -173 GLU 198 LYS 200 -1.04109 -174 GLU 198 MET 201 -0.42714 -175 ALA 199 MET 201 -1.06961 -176 ALA 199 GLN 202 -0.58886 -177 LYS 200 GLN 202 -2.12198 -178 LYS 200 GLU 203 -0.61458 -179 MET 201 GLU 203 -1.01781 -180 MET 201 LEU 204 -0.44787 -181 GLN 202 LEU 204 -1.23098 -182 GLN 202 ALA 205 -0.58894 -183 GLU 203 ALA 205 -1.18630 -184 GLU 203 GLN 206 -0.36781 -185 LEU 204 GLN 206 -0.93750 -186 LEU 204 VAL 207 -0.42840 -187 ALA 205 VAL 207 -0.74473 -188 SER 208 LYS 210 -0.86065 -189 SER 208 LEU 211 -0.33290 -190 GLN 209 LEU 211 -0.74557 -191 GLN 209 MET 212 -0.35334 -192 LYS 210 MET 212 -1.33058 -193 LYS 210 GLU 213 -0.49071 -194 LEU 211 GLU 213 -1.18995 -195 LEU 211 ILE 214 -0.62087 -196 MET 212 ILE 214 -1.18945 -197 MET 212 ALA 215 -0.52909 -198 GLU 213 ALA 215 -0.92237 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 31 36 91 86 -antiparallel beta 4 49 52 70 67 -antiparallel beta 5 95 99 114 110 -antiparallel beta 6 99 102 109 106 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 32 37 92 87 - beta 50 53 71 68 - beta 96 100 115 111 - beta 100 103 110 107 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.389060362110241 1 - roznica 0.390512738931234 1 - roznica 0.391987388953200 1 - roznica 0.393483050977759 1 - roznica 0.394998493880660 1 - roznica 0.396532507006434 1 - roznica 0.398083889098560 1 - roznica 0.399651435997800 1 - roznica 0.401233927524961 1 - roznica 0.402830113859788 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 ILE 14 VAL 20 - 37 ILE 14 MET 21 - 38 ILE 14 ILE 51 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ALA 42 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 PRO 79 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 ASN 45 PRO 77 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 LEU 72 GLY 74 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 ILE 85 ASP 103 -146 GLU 86 SER 100 -147 GLU 86 ALA 101 -148 VAL 87 VAL 99 -149 VAL 87 SER 100 -150 THR 88 HIS 98 -151 THR 88 VAL 99 -152 PHE 89 LEU 97 -153 PHE 89 HIS 98 -154 ASP 90 ILE 96 -155 ASP 90 LEU 97 -156 ILE 91 ALA 93 -157 ILE 91 ASP 94 -158 ILE 91 GLY 95 -159 ILE 91 ILE 96 -160 ILE 91 LEU 97 -161 ASP 92 ASP 94 -162 ASP 92 GLY 95 -163 ALA 93 GLY 95 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 ASN 105 -181 LYS 102 SER 106 -182 LYS 102 GLY 107 -183 LYS 102 LYS 108 -184 ASP 103 ASN 105 -185 ASP 103 SER 106 -186 LYS 104 SER 106 -187 ASN 105 GLY 107 -188 SER 106 LYS 108 -189 ILE 114 ALA 116 -190 ILE 114 SER 117 -191 LYS 115 SER 117 -192 ALA 116 SER 118 -193 LEU 120 GLU 122 -194 LEU 120 ASP 123 -195 LEU 120 GLU 124 -196 ASN 121 ASP 123 -197 ASN 121 GLU 124 -198 ASN 121 ILE 125 -199 GLU 122 GLU 124 -200 GLU 122 ILE 125 -201 ASP 123 ILE 125 -202 ASP 123 GLN 126 -203 GLU 124 GLN 126 -204 GLU 124 LYS 127 -205 ILE 125 LYS 127 -206 ILE 125 MET 128 -207 GLN 126 MET 128 -208 GLN 126 VAL 129 -209 GLN 126 ARG 130 -210 LYS 127 VAL 129 -211 LYS 127 ARG 130 -212 LYS 127 ASP 131 -213 MET 128 ARG 130 -214 MET 128 ASP 131 -215 VAL 129 ASP 131 -216 VAL 129 ALA 132 -217 ARG 130 ALA 132 -218 ARG 130 GLU 133 -219 ASP 131 GLU 133 -220 ASP 131 ALA 134 -221 ASP 131 ASN 135 -222 ALA 132 ALA 134 -223 ALA 132 ASN 135 -224 GLU 133 ASN 135 -225 ALA 134 ALA 136 -226 ASN 135 GLU 137 -227 ASN 135 ALA 138 -228 ALA 136 ALA 138 -229 ALA 136 ASP 139 -230 ALA 136 ARG 140 -231 GLU 137 ASP 139 -232 GLU 137 ARG 140 -233 GLU 137 LYS 141 -234 ALA 138 ARG 140 -235 ALA 138 LYS 141 -236 ALA 138 PHE 142 -237 ASP 139 LYS 141 -238 ASP 139 PHE 142 -239 ASP 139 GLU 143 -240 ARG 140 PHE 142 -241 ARG 140 GLU 143 -242 LYS 141 GLU 143 -243 LYS 141 GLU 144 -244 PHE 142 GLU 144 -245 PHE 142 LEU 145 -246 GLU 143 LEU 145 -247 GLU 143 VAL 146 -248 GLU 144 VAL 146 -249 GLU 144 GLN 147 -250 LEU 145 GLN 147 -251 LEU 145 THR 148 -252 LEU 145 ARG 149 -253 VAL 146 THR 148 -254 VAL 146 ARG 149 -255 VAL 146 ASN 150 -256 GLN 147 ARG 149 -257 GLN 147 ASN 150 -258 THR 148 ASN 150 -259 THR 148 GLN 151 -260 ARG 149 GLN 151 -261 ARG 149 GLY 152 -262 ASN 150 GLY 152 -263 ASN 150 ASP 153 -264 GLN 151 ASP 153 -265 GLN 151 HIS 154 -266 GLN 151 LEU 155 -267 GLY 152 HIS 154 -268 GLY 152 LEU 155 -269 GLY 152 LEU 156 -270 ASP 153 LEU 155 -271 ASP 153 LEU 156 -272 ASP 153 HIS 157 -273 HIS 154 LEU 156 -274 HIS 154 HIS 157 -275 HIS 154 SER 158 -276 LEU 155 HIS 157 -277 LEU 155 SER 158 -278 LEU 155 THR 159 -279 LEU 156 SER 158 -280 LEU 156 THR 159 -281 HIS 157 THR 159 -282 HIS 157 ARG 160 -283 SER 158 ARG 160 -284 SER 158 LYS 161 -285 SER 158 GLN 162 -286 THR 159 LYS 161 -287 THR 159 GLN 162 -288 ARG 160 GLN 162 -289 ARG 160 VAL 163 -290 LYS 161 VAL 163 -291 LYS 161 GLU 164 -292 GLN 162 GLU 164 -293 GLN 162 GLU 165 -294 VAL 163 GLU 165 -295 VAL 163 ALA 166 -296 GLU 164 ALA 166 -297 GLU 165 GLY 167 -298 ALA 166 ASP 168 -299 ALA 166 LYS 169 -300 GLY 167 LYS 169 -301 ASP 168 LEU 170 -302 LEU 170 ALA 172 -303 LEU 170 ASP 173 -304 LEU 170 ASP 174 -305 PRO 171 ASP 173 -306 PRO 171 ASP 174 -307 PRO 171 LYS 175 -308 ALA 172 ASP 174 -309 ALA 172 LYS 175 -310 ASP 173 LYS 175 -311 ASP 173 THR 176 -312 ASP 174 THR 176 -313 ASP 174 ALA 177 -314 LYS 175 ALA 177 -315 LYS 175 ILE 178 -316 THR 176 ILE 178 -317 THR 176 GLU 179 -318 ALA 177 GLU 179 -319 ALA 177 SER 180 -320 ALA 177 ALA 181 -321 ILE 178 SER 180 -322 ILE 178 ALA 181 -323 ILE 178 LEU 182 -324 GLU 179 ALA 181 -325 GLU 179 LEU 182 -326 SER 180 LEU 182 -327 SER 180 THR 183 -328 ALA 181 THR 183 -329 ALA 181 ALA 184 -330 ALA 181 LEU 185 -331 LEU 182 ALA 184 -332 LEU 182 LEU 185 -333 THR 183 LEU 185 -334 THR 183 GLU 186 -335 ALA 184 GLU 186 -336 ALA 184 THR 187 -337 ALA 184 ALA 188 -338 LEU 185 THR 187 -339 LEU 185 ALA 188 -340 GLU 186 ALA 188 -341 GLU 186 LEU 189 -342 THR 187 LEU 189 -343 THR 187 LYS 190 -344 ALA 188 LYS 190 -345 LEU 189 GLY 191 -346 GLY 191 ASP 193 -347 GLU 192 LYS 194 -348 ASP 193 ALA 195 -349 ASP 193 ALA 196 -350 LYS 194 ALA 196 -351 LYS 194 ILE 197 -352 LYS 194 GLU 198 -353 ALA 195 ILE 197 -354 ALA 195 GLU 198 -355 ALA 195 ALA 199 -356 ALA 196 GLU 198 -357 ALA 196 ALA 199 -358 ILE 197 ALA 199 -359 ILE 197 LYS 200 -360 GLU 198 LYS 200 -361 GLU 198 MET 201 -362 ALA 199 MET 201 -363 ALA 199 GLN 202 -364 LYS 200 GLN 202 -365 LYS 200 GLU 203 -366 LYS 200 LEU 204 -367 MET 201 GLU 203 -368 MET 201 LEU 204 -369 MET 201 ALA 205 -370 GLN 202 LEU 204 -371 GLN 202 ALA 205 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 ALA 205 SER 208 -378 GLN 206 SER 208 -379 VAL 207 GLN 209 -380 SER 208 LYS 210 -381 SER 208 LEU 211 -382 GLN 209 LEU 211 -383 GLN 209 MET 212 -384 LYS 210 MET 212 -385 LYS 210 GLU 213 -386 LYS 210 ILE 214 -387 LEU 211 GLU 213 -388 LEU 211 ILE 214 -389 LEU 211 ALA 215 -390 MET 212 ILE 214 -391 MET 212 ALA 215 -392 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.119427703367 - VDW energy between peptide-group centers: -380.001129325201 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.61723 - 2 VAL 7 ASN 28 -0.65262 - 3 VAL 7 THR 29 -0.65933 - 4 THR 8 LYS 27 -0.33071 - 5 PRO 9 LYS 27 -0.41280 - 6 LEU 10 ALA 26 -0.48850 - 7 LEU 10 GLN 55 -0.47768 - 8 SER 11 ILE 25 -0.78945 - 9 SER 11 GLN 55 -0.95103 - 10 LEU 12 THR 23 -0.48111 - 11 LEU 12 LEU 24 -0.39347 - 12 LEU 12 LEU 54 -0.53858 - 13 GLY 13 THR 22 -0.30462 - 14 GLY 13 VAL 53 -0.44982 - 15 ILE 14 MET 21 -0.37242 - 16 GLU 15 GLY 19 -0.66033 - 17 GLU 15 VAL 20 -0.85320 - 18 THR 16 GLY 18 -1.86432 - 19 GLY 19 ARG 60 -0.64670 - 20 VAL 20 LYS 59 -0.48696 - 21 VAL 20 ARG 60 -0.71099 - 22 ALA 26 ASN 28 -0.54130 - 23 PRO 32 ILE 91 -0.41284 - 24 THR 33 ASP 90 -0.49292 - 25 LYS 34 THR 88 -0.31816 - 26 LYS 34 PHE 89 -0.43426 - 27 HIS 35 THR 88 -0.46329 - 28 SER 36 VAL 87 -0.47907 - 29 PHE 39 ARG 219 -0.87546 - 30 THR 41 ARG 80 -0.32561 - 31 ALA 42 ARG 80 -0.30976 - 32 GLU 43 ASN 45 -0.57389 - 33 GLU 43 PRO 79 -0.77335 - 34 ASP 44 ALA 78 -0.30694 - 35 SER 47 ASP 73 -0.32139 - 36 SER 47 GLY 74 -0.37943 - 37 ALA 48 LEU 72 -0.38373 - 38 VAL 49 THR 223 -0.78621 - 39 SER 50 PHE 70 -0.67221 - 40 ILE 51 GLN 69 -0.74150 - 41 HIS 52 GLY 68 -0.69664 - 42 VAL 53 SER 66 -1.09898 - 43 LEU 54 ASN 64 -0.38023 - 44 LEU 54 LYS 65 -0.60162 - 45 ARG 60 ALA 62 -1.02659 - 46 ALA 61 ASP 63 -0.87276 - 47 ILE 85 ALA 101 -0.68320 - 48 ILE 85 LYS 102 -0.36882 - 49 PHE 89 HIS 98 -0.45301 - 50 ASP 90 LEU 97 -0.69362 - 51 ILE 91 GLY 95 -0.45070 - 52 ILE 91 ILE 96 -0.43638 - 53 ASP 92 ASP 94 -0.97518 - 54 ILE 96 ILE 114 -0.33735 - 55 LEU 97 THR 113 -0.49909 - 56 HIS 98 ILE 112 -0.55432 - 57 VAL 99 LYS 111 -0.45293 - 58 SER 100 GLU 109 -0.47697 - 59 SER 100 GLN 110 -0.42640 - 60 ALA 101 LYS 108 -0.39694 - 61 LYS 102 GLY 107 -0.69688 - 62 LYS 102 LYS 108 -0.32592 - 63 ASP 103 ASN 105 -0.74698 - 64 LYS 115 SER 117 -0.96625 - 65 LEU 120 GLU 124 -0.44004 - 66 ASN 121 ASP 123 -1.23610 - 67 ASN 121 GLU 124 -0.70963 - 68 GLU 122 GLU 124 -1.70388 - 69 GLU 122 ILE 125 -0.47275 - 70 ASP 123 ILE 125 -0.83564 - 71 ASP 123 GLN 126 -0.36243 - 72 GLU 124 GLN 126 -1.32294 - 73 GLU 124 LYS 127 -0.55394 - 74 ILE 125 LYS 127 -1.52550 - 75 ILE 125 MET 128 -0.43612 - 76 GLN 126 MET 128 -1.37453 - 77 GLN 126 VAL 129 -0.75471 - 78 LYS 127 VAL 129 -1.62942 - 79 LYS 127 ARG 130 -0.58288 - 80 MET 128 ARG 130 -0.83521 - 81 MET 128 ASP 131 -0.45391 - 82 VAL 129 ASP 131 -1.02849 - 83 ASP 131 GLU 133 -1.31159 - 84 ASP 131 ALA 134 -0.43931 - 85 ALA 132 ALA 134 -0.95627 - 86 ALA 132 ASN 135 -0.66461 - 87 GLU 133 ASN 135 -1.63380 - 88 ASN 135 GLU 137 -1.19708 - 89 ASN 135 ALA 138 -0.45747 - 90 ALA 136 ALA 138 -1.13819 - 91 ALA 136 ASP 139 -0.59881 - 92 GLU 137 ASP 139 -2.21080 - 93 GLU 137 ARG 140 -0.72649 - 94 ALA 138 ARG 140 -1.25499 - 95 ALA 138 LYS 141 -0.60382 - 96 ASP 139 LYS 141 -1.24001 - 97 ASP 139 PHE 142 -0.33460 - 98 ARG 140 PHE 142 -0.56480 - 99 ARG 140 GLU 143 -0.39778 -100 LYS 141 GLU 143 -1.51449 -101 LYS 141 GLU 144 -0.42228 -102 PHE 142 GLU 144 -0.88346 -103 PHE 142 LEU 145 -0.41993 -104 GLU 143 LEU 145 -1.63436 -105 GLU 143 VAL 146 -0.44370 -106 GLU 144 VAL 146 -0.77249 -107 GLU 144 GLN 147 -0.36214 -108 LEU 145 GLN 147 -1.11914 -109 LEU 145 THR 148 -0.33643 -110 VAL 146 THR 148 -0.65318 -111 VAL 146 ARG 149 -0.42493 -112 GLN 147 ARG 149 -1.27110 -113 GLN 147 ASN 150 -0.47352 -114 THR 148 ASN 150 -0.94830 -115 THR 148 GLN 151 -0.31799 -116 ARG 149 GLN 151 -1.37921 -117 ARG 149 GLY 152 -0.49967 -118 ASN 150 GLY 152 -1.07326 -119 ASN 150 ASP 153 -0.36262 -120 GLN 151 ASP 153 -1.18989 -121 GLN 151 HIS 154 -0.60302 -122 GLY 152 HIS 154 -2.11069 -123 GLY 152 LEU 155 -0.79736 -124 ASP 153 LEU 155 -1.20960 -125 ASP 153 LEU 156 -0.51919 -126 HIS 154 LEU 156 -1.00343 -127 HIS 154 HIS 157 -0.47087 -128 LEU 155 HIS 157 -0.87131 -129 LEU 155 SER 158 -0.51445 -130 LEU 156 SER 158 -1.07075 -131 LEU 156 THR 159 -0.57973 -132 HIS 157 THR 159 -1.04133 -133 SER 158 ARG 160 -0.54090 -134 SER 158 LYS 161 -0.36857 -135 THR 159 LYS 161 -1.15702 -136 THR 159 GLN 162 -0.30245 -137 ARG 160 GLN 162 -0.58134 -138 LYS 161 VAL 163 -1.26730 -139 LYS 161 GLU 164 -0.33180 -140 GLN 162 GLU 164 -0.71206 -141 VAL 163 GLU 165 -1.05434 -142 VAL 163 ALA 166 -0.47077 -143 GLU 164 ALA 166 -1.59472 -144 ALA 166 ASP 168 -1.04819 -145 ALA 166 LYS 169 -0.45289 -146 GLY 167 LYS 169 -0.70162 -147 PRO 171 ASP 173 -1.21672 -148 PRO 171 ASP 174 -0.62025 -149 ALA 172 ASP 174 -1.31405 -150 ALA 172 LYS 175 -0.44282 -151 ASP 173 LYS 175 -0.82836 -152 ASP 174 THR 176 -0.78540 -153 LYS 175 ALA 177 -0.78302 -154 LYS 175 ILE 178 -0.36469 -155 THR 176 ILE 178 -0.87928 -156 THR 176 GLU 179 -0.37344 -157 ALA 177 GLU 179 -0.99587 -158 ALA 177 SER 180 -0.57073 -159 ILE 178 SER 180 -1.43188 -160 ILE 178 ALA 181 -0.64496 -161 GLU 179 ALA 181 -1.03882 -162 GLU 179 LEU 182 -0.40810 -163 SER 180 LEU 182 -0.97391 -164 SER 180 THR 183 -0.38782 -165 ALA 181 THR 183 -1.01546 -166 ALA 181 ALA 184 -0.47335 -167 LEU 182 ALA 184 -1.17153 -168 LEU 182 LEU 185 -0.51128 -169 THR 183 LEU 185 -1.15084 -170 THR 183 GLU 186 -0.42987 -171 ALA 184 GLU 186 -1.07535 -172 ALA 184 THR 187 -0.49646 -173 LEU 185 THR 187 -1.18810 -174 LEU 185 ALA 188 -0.49224 -175 GLU 186 ALA 188 -1.03133 -176 GLU 186 LEU 189 -0.36845 -177 THR 187 LEU 189 -1.15720 -178 ALA 188 LYS 190 -0.80688 -179 ASP 193 ALA 195 -1.05893 -180 ASP 193 ALA 196 -0.40634 -181 LYS 194 ALA 196 -1.08234 -182 LYS 194 ILE 197 -0.58555 -183 ALA 195 ILE 197 -1.33666 -184 ALA 195 GLU 198 -0.73377 -185 ALA 196 GLU 198 -1.29807 -186 ALA 196 ALA 199 -0.33075 -187 ILE 197 ALA 199 -0.64661 -188 ILE 197 LYS 200 -0.33527 -189 GLU 198 LYS 200 -0.98401 -190 GLU 198 MET 201 -0.41109 -191 ALA 199 MET 201 -1.07518 -192 ALA 199 GLN 202 -0.59363 -193 LYS 200 GLN 202 -2.21146 -194 LYS 200 GLU 203 -0.63863 -195 MET 201 GLU 203 -1.04154 -196 MET 201 LEU 204 -0.45206 -197 GLN 202 LEU 204 -1.22075 -198 GLN 202 ALA 205 -0.58636 -199 GLU 203 ALA 205 -1.18057 -200 GLU 203 GLN 206 -0.36830 -201 LEU 204 GLN 206 -0.95001 -202 LEU 204 VAL 207 -0.43054 -203 ALA 205 VAL 207 -0.74060 -204 SER 208 LYS 210 -0.86121 -205 SER 208 LEU 211 -0.32754 -206 GLN 209 LEU 211 -0.73460 -207 GLN 209 MET 212 -0.34888 -208 LYS 210 MET 212 -1.33544 -209 LYS 210 GLU 213 -0.49350 -210 LEU 211 GLU 213 -1.19882 -211 LEU 211 ILE 214 -0.63268 -212 MET 212 ILE 214 -1.21182 -213 MET 212 ALA 215 -0.53017 -214 GLU 213 ALA 215 -0.90253 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.61723 - 2 VAL 7 THR 29 -0.65933 - 3 PRO 9 LYS 27 -0.41280 - 4 LEU 10 ALA 26 -0.48850 - 5 SER 11 ILE 25 -0.78945 - 6 SER 11 GLN 55 -0.95103 - 7 LEU 12 THR 23 -0.48111 - 8 LEU 12 LEU 54 -0.53858 - 9 GLY 13 THR 22 -0.30462 - 10 GLY 13 VAL 53 -0.44982 - 11 ILE 14 MET 21 -0.37242 - 12 GLU 15 VAL 20 -0.85320 - 13 THR 16 GLY 18 -1.86432 - 14 VAL 20 ARG 60 -0.71099 - 15 ALA 26 ASN 28 -0.54130 - 16 PRO 32 ILE 91 -0.41284 - 17 THR 33 ASP 90 -0.49292 - 18 LYS 34 PHE 89 -0.43426 - 19 HIS 35 THR 88 -0.46329 - 20 SER 36 VAL 87 -0.47907 - 21 PHE 39 ARG 219 -0.87546 - 22 THR 41 ARG 80 -0.32561 - 23 GLU 43 ASN 45 -0.57389 - 24 GLU 43 PRO 79 -0.77335 - 25 ASP 44 ALA 78 -0.30694 - 26 SER 47 GLY 74 -0.37943 - 27 ALA 48 LEU 72 -0.38373 - 28 VAL 49 THR 223 -0.78621 - 29 SER 50 PHE 70 -0.67221 - 30 ILE 51 GLN 69 -0.74150 - 31 HIS 52 GLY 68 -0.69664 - 32 VAL 53 SER 66 -1.09898 - 33 LEU 54 LYS 65 -0.60162 - 34 ARG 60 ALA 62 -1.02659 - 35 ALA 61 ASP 63 -0.87276 - 36 ILE 85 ALA 101 -0.68320 - 37 PHE 89 HIS 98 -0.45301 - 38 ASP 90 LEU 97 -0.69362 - 39 ILE 91 GLY 95 -0.45070 - 40 ASP 92 ASP 94 -0.97518 - 41 ILE 96 ILE 114 -0.33735 - 42 LEU 97 THR 113 -0.49909 - 43 HIS 98 ILE 112 -0.55432 - 44 VAL 99 LYS 111 -0.45293 - 45 SER 100 GLU 109 -0.47697 - 46 ALA 101 LYS 108 -0.39694 - 47 LYS 102 GLY 107 -0.69688 - 48 ASP 103 ASN 105 -0.74698 - 49 LYS 115 SER 117 -0.96625 - 50 LEU 120 GLU 124 -0.44004 - 51 ASN 121 ASP 123 -1.23610 - 52 ASN 121 GLU 124 -0.70963 - 53 GLU 122 GLU 124 -1.70388 - 54 GLU 122 ILE 125 -0.47275 - 55 ASP 123 ILE 125 -0.83564 - 56 ASP 123 GLN 126 -0.36243 - 57 GLU 124 GLN 126 -1.32294 - 58 GLU 124 LYS 127 -0.55394 - 59 ILE 125 LYS 127 -1.52550 - 60 ILE 125 MET 128 -0.43612 - 61 GLN 126 MET 128 -1.37453 - 62 GLN 126 VAL 129 -0.75471 - 63 LYS 127 VAL 129 -1.62942 - 64 LYS 127 ARG 130 -0.58288 - 65 MET 128 ARG 130 -0.83521 - 66 MET 128 ASP 131 -0.45391 - 67 VAL 129 ASP 131 -1.02849 - 68 ASP 131 GLU 133 -1.31159 - 69 ASP 131 ALA 134 -0.43931 - 70 ALA 132 ALA 134 -0.95627 - 71 ALA 132 ASN 135 -0.66461 - 72 GLU 133 ASN 135 -1.63380 - 73 ASN 135 GLU 137 -1.19708 - 74 ASN 135 ALA 138 -0.45747 - 75 ALA 136 ALA 138 -1.13819 - 76 ALA 136 ASP 139 -0.59881 - 77 GLU 137 ASP 139 -2.21080 - 78 GLU 137 ARG 140 -0.72649 - 79 ALA 138 ARG 140 -1.25499 - 80 ALA 138 LYS 141 -0.60382 - 81 ASP 139 LYS 141 -1.24001 - 82 ASP 139 PHE 142 -0.33460 - 83 ARG 140 PHE 142 -0.56480 - 84 ARG 140 GLU 143 -0.39778 - 85 LYS 141 GLU 143 -1.51449 - 86 LYS 141 GLU 144 -0.42228 - 87 PHE 142 GLU 144 -0.88346 - 88 PHE 142 LEU 145 -0.41993 - 89 GLU 143 LEU 145 -1.63436 - 90 GLU 143 VAL 146 -0.44370 - 91 GLU 144 VAL 146 -0.77249 - 92 GLU 144 GLN 147 -0.36214 - 93 LEU 145 GLN 147 -1.11914 - 94 LEU 145 THR 148 -0.33643 - 95 VAL 146 THR 148 -0.65318 - 96 VAL 146 ARG 149 -0.42493 - 97 GLN 147 ARG 149 -1.27110 - 98 GLN 147 ASN 150 -0.47352 - 99 THR 148 ASN 150 -0.94830 -100 THR 148 GLN 151 -0.31799 -101 ARG 149 GLN 151 -1.37921 -102 ARG 149 GLY 152 -0.49967 -103 ASN 150 GLY 152 -1.07326 -104 ASN 150 ASP 153 -0.36262 -105 GLN 151 ASP 153 -1.18989 -106 GLN 151 HIS 154 -0.60302 -107 GLY 152 HIS 154 -2.11069 -108 GLY 152 LEU 155 -0.79736 -109 ASP 153 LEU 155 -1.20960 -110 ASP 153 LEU 156 -0.51919 -111 HIS 154 LEU 156 -1.00343 -112 HIS 154 HIS 157 -0.47087 -113 LEU 155 HIS 157 -0.87131 -114 LEU 155 SER 158 -0.51445 -115 LEU 156 SER 158 -1.07075 -116 LEU 156 THR 159 -0.57973 -117 HIS 157 THR 159 -1.04133 -118 SER 158 ARG 160 -0.54090 -119 SER 158 LYS 161 -0.36857 -120 THR 159 LYS 161 -1.15702 -121 THR 159 GLN 162 -0.30245 -122 ARG 160 GLN 162 -0.58134 -123 LYS 161 VAL 163 -1.26730 -124 LYS 161 GLU 164 -0.33180 -125 GLN 162 GLU 164 -0.71206 -126 VAL 163 GLU 165 -1.05434 -127 VAL 163 ALA 166 -0.47077 -128 GLU 164 ALA 166 -1.59472 -129 ALA 166 ASP 168 -1.04819 -130 ALA 166 LYS 169 -0.45289 -131 GLY 167 LYS 169 -0.70162 -132 PRO 171 ASP 173 -1.21672 -133 PRO 171 ASP 174 -0.62025 -134 ALA 172 ASP 174 -1.31405 -135 ALA 172 LYS 175 -0.44282 -136 ASP 173 LYS 175 -0.82836 -137 ASP 174 THR 176 -0.78540 -138 LYS 175 ALA 177 -0.78302 -139 LYS 175 ILE 178 -0.36469 -140 THR 176 ILE 178 -0.87928 -141 THR 176 GLU 179 -0.37344 -142 ALA 177 GLU 179 -0.99587 -143 ALA 177 SER 180 -0.57073 -144 ILE 178 SER 180 -1.43188 -145 ILE 178 ALA 181 -0.64496 -146 GLU 179 ALA 181 -1.03882 -147 GLU 179 LEU 182 -0.40810 -148 SER 180 LEU 182 -0.97391 -149 SER 180 THR 183 -0.38782 -150 ALA 181 THR 183 -1.01546 -151 ALA 181 ALA 184 -0.47335 -152 LEU 182 ALA 184 -1.17153 -153 LEU 182 LEU 185 -0.51128 -154 THR 183 LEU 185 -1.15084 -155 THR 183 GLU 186 -0.42987 -156 ALA 184 GLU 186 -1.07535 -157 ALA 184 THR 187 -0.49646 -158 LEU 185 THR 187 -1.18810 -159 LEU 185 ALA 188 -0.49224 -160 GLU 186 ALA 188 -1.03133 -161 GLU 186 LEU 189 -0.36845 -162 THR 187 LEU 189 -1.15720 -163 ALA 188 LYS 190 -0.80688 -164 ASP 193 ALA 195 -1.05893 -165 ASP 193 ALA 196 -0.40634 -166 LYS 194 ALA 196 -1.08234 -167 LYS 194 ILE 197 -0.58555 -168 ALA 195 ILE 197 -1.33666 -169 ALA 195 GLU 198 -0.73377 -170 ALA 196 GLU 198 -1.29807 -171 ALA 196 ALA 199 -0.33075 -172 ILE 197 ALA 199 -0.64661 -173 ILE 197 LYS 200 -0.33527 -174 GLU 198 LYS 200 -0.98401 -175 GLU 198 MET 201 -0.41109 -176 ALA 199 MET 201 -1.07518 -177 ALA 199 GLN 202 -0.59363 -178 LYS 200 GLN 202 -2.21146 -179 LYS 200 GLU 203 -0.63863 -180 MET 201 GLU 203 -1.04154 -181 MET 201 LEU 204 -0.45206 -182 GLN 202 LEU 204 -1.22075 -183 GLN 202 ALA 205 -0.58636 -184 GLU 203 ALA 205 -1.18057 -185 GLU 203 GLN 206 -0.36830 -186 LEU 204 GLN 206 -0.95001 -187 LEU 204 VAL 207 -0.43054 -188 ALA 205 VAL 207 -0.74060 -189 SER 208 LYS 210 -0.86121 -190 SER 208 LEU 211 -0.32754 -191 GLN 209 LEU 211 -0.73460 -192 GLN 209 MET 212 -0.34888 -193 LYS 210 MET 212 -1.33544 -194 LYS 210 GLU 213 -0.49350 -195 LEU 211 GLU 213 -1.19882 -196 LEU 211 ILE 214 -0.63268 -197 MET 212 ILE 214 -1.21182 -198 MET 212 ALA 215 -0.53017 -199 GLU 213 ALA 215 -0.90253 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 95 99 114 110 -antiparallel beta 7 99 102 109 106 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 96 100 115 111 - beta 100 103 110 107 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.404438030912883 1 - roznica 0.406057003961135 1 - roznica 0.407685613716998 1 - roznica 0.409322358334576 1 - roznica 0.410965641948307 1 - roznica 0.412613764407831 1 - roznica 0.414264912493520 1 - roznica 0.415917152880108 1 - roznica 0.417568427069508 1 - roznica 0.419216548419376 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 ILE 14 VAL 20 - 37 ILE 14 MET 21 - 38 ILE 14 ILE 51 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ALA 42 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 PRO 79 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 GLN 46 ALA 48 -101 SER 47 ASP 73 -102 SER 47 GLY 74 -103 ALA 48 ASN 71 -104 ALA 48 LEU 72 -105 ALA 48 ASP 73 -106 ALA 48 THR 223 -107 VAL 49 PHE 70 -108 VAL 49 ASN 71 -109 VAL 49 LEU 222 -110 VAL 49 THR 223 -111 SER 50 GLN 69 -112 SER 50 PHE 70 -113 ILE 51 GLY 68 -114 ILE 51 GLN 69 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 LEU 72 GLY 74 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 ILE 85 ASP 103 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 ASN 105 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 SER 106 LYS 108 -188 ILE 114 ALA 116 -189 ILE 114 SER 117 -190 LYS 115 SER 117 -191 ALA 116 SER 118 -192 LEU 120 GLU 122 -193 LEU 120 ASP 123 -194 LEU 120 GLU 124 -195 ASN 121 ASP 123 -196 ASN 121 GLU 124 -197 ASN 121 ILE 125 -198 GLU 122 GLU 124 -199 GLU 122 ILE 125 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 ALA 134 ALA 136 -225 ASN 135 GLU 137 -226 ASN 135 ALA 138 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 ALA 136 ARG 140 -230 GLU 137 ASP 139 -231 GLU 137 ARG 140 -232 GLU 137 LYS 141 -233 ALA 138 ARG 140 -234 ALA 138 LYS 141 -235 ALA 138 PHE 142 -236 ASP 139 LYS 141 -237 ASP 139 PHE 142 -238 ASP 139 GLU 143 -239 ARG 140 PHE 142 -240 ARG 140 GLU 143 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 LEU 145 GLN 147 -250 LEU 145 THR 148 -251 LEU 145 ARG 149 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLN 151 LEU 155 -266 GLY 152 HIS 154 -267 GLY 152 LEU 155 -268 GLY 152 LEU 156 -269 ASP 153 LEU 155 -270 ASP 153 LEU 156 -271 ASP 153 HIS 157 -272 HIS 154 LEU 156 -273 HIS 154 HIS 157 -274 HIS 154 SER 158 -275 LEU 155 HIS 157 -276 LEU 155 SER 158 -277 LEU 155 THR 159 -278 LEU 156 SER 158 -279 LEU 156 THR 159 -280 HIS 157 THR 159 -281 HIS 157 ARG 160 -282 SER 158 ARG 160 -283 SER 158 LYS 161 -284 SER 158 GLN 162 -285 THR 159 LYS 161 -286 THR 159 GLN 162 -287 ARG 160 GLN 162 -288 ARG 160 VAL 163 -289 LYS 161 VAL 163 -290 LYS 161 GLU 164 -291 GLN 162 GLU 164 -292 GLN 162 GLU 165 -293 VAL 163 GLU 165 -294 VAL 163 ALA 166 -295 GLU 164 ALA 166 -296 GLU 165 GLY 167 -297 ALA 166 ASP 168 -298 ALA 166 LYS 169 -299 GLY 167 LYS 169 -300 ASP 168 LEU 170 -301 LEU 170 ALA 172 -302 LEU 170 ASP 173 -303 LEU 170 ASP 174 -304 PRO 171 ASP 173 -305 PRO 171 ASP 174 -306 PRO 171 LYS 175 -307 ALA 172 ASP 174 -308 ALA 172 LYS 175 -309 ASP 173 LYS 175 -310 ASP 173 THR 176 -311 ASP 174 THR 176 -312 ASP 174 ALA 177 -313 LYS 175 ALA 177 -314 LYS 175 ILE 178 -315 THR 176 ILE 178 -316 THR 176 GLU 179 -317 ALA 177 GLU 179 -318 ALA 177 SER 180 -319 ALA 177 ALA 181 -320 ILE 178 SER 180 -321 ILE 178 ALA 181 -322 ILE 178 LEU 182 -323 GLU 179 ALA 181 -324 GLU 179 LEU 182 -325 SER 180 LEU 182 -326 SER 180 THR 183 -327 ALA 181 THR 183 -328 ALA 181 ALA 184 -329 LEU 182 ALA 184 -330 LEU 182 LEU 185 -331 THR 183 LEU 185 -332 THR 183 GLU 186 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 ASP 193 ILE 197 -349 LYS 194 ALA 196 -350 LYS 194 ILE 197 -351 LYS 194 GLU 198 -352 ALA 195 ILE 197 -353 ALA 195 GLU 198 -354 ALA 195 ALA 199 -355 ALA 196 GLU 198 -356 ALA 196 ALA 199 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 LYS 200 LEU 204 -366 MET 201 GLU 203 -367 MET 201 LEU 204 -368 MET 201 ALA 205 -369 GLN 202 LEU 204 -370 GLN 202 ALA 205 -371 GLU 203 ALA 205 -372 GLU 203 GLN 206 -373 LEU 204 GLN 206 -374 LEU 204 VAL 207 -375 ALA 205 VAL 207 -376 ALA 205 SER 208 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -213.235806350190 - VDW energy between peptide-group centers: -370.924567744562 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.61117 - 2 VAL 7 ASN 28 -0.64774 - 3 VAL 7 THR 29 -0.66253 - 4 THR 8 LYS 27 -0.32134 - 5 PRO 9 LYS 27 -0.40875 - 6 LEU 10 ALA 26 -0.49241 - 7 LEU 10 GLN 55 -0.48234 - 8 SER 11 ILE 25 -0.77946 - 9 SER 11 GLN 55 -0.95581 - 10 LEU 12 THR 23 -0.47388 - 11 LEU 12 LEU 24 -0.38491 - 12 LEU 12 LEU 54 -0.54306 - 13 GLY 13 THR 22 -0.30949 - 14 GLY 13 VAL 53 -0.46197 - 15 ILE 14 MET 21 -0.38233 - 16 GLU 15 GLY 19 -0.64656 - 17 GLU 15 VAL 20 -0.82345 - 18 THR 16 GLY 18 -1.85398 - 19 GLY 19 ARG 60 -0.64139 - 20 VAL 20 LYS 59 -0.49185 - 21 VAL 20 ARG 60 -0.70094 - 22 ALA 26 ASN 28 -0.54768 - 23 PRO 32 ILE 91 -0.40076 - 24 THR 33 ASP 90 -0.49121 - 25 LYS 34 THR 88 -0.31730 - 26 LYS 34 PHE 89 -0.42849 - 27 HIS 35 THR 88 -0.45316 - 28 SER 36 VAL 87 -0.48268 - 29 PHE 39 ARG 219 -0.87198 - 30 THR 41 ARG 80 -0.32059 - 31 ALA 42 ARG 80 -0.34243 - 32 GLU 43 ASN 45 -0.55688 - 33 GLU 43 PRO 79 -0.89038 - 34 ASP 44 ALA 78 -0.30847 - 35 SER 47 ASP 73 -0.32147 - 36 SER 47 GLY 74 -0.38958 - 37 ALA 48 LEU 72 -0.39646 - 38 VAL 49 THR 223 -0.80800 - 39 SER 50 PHE 70 -0.65201 - 40 ILE 51 GLN 69 -0.74119 - 41 HIS 52 GLY 68 -0.68346 - 42 VAL 53 SER 66 -1.07631 - 43 LEU 54 ASN 64 -0.37547 - 44 LEU 54 LYS 65 -0.60035 - 45 ARG 60 ALA 62 -1.03602 - 46 ALA 61 ASP 63 -0.86756 - 47 ILE 85 ALA 101 -0.66875 - 48 ILE 85 LYS 102 -0.37352 - 49 PHE 89 HIS 98 -0.44778 - 50 ASP 90 LEU 97 -0.68859 - 51 ILE 91 GLY 95 -0.45491 - 52 ILE 91 ILE 96 -0.43743 - 53 ASP 92 ASP 94 -0.99302 - 54 ILE 96 ILE 114 -0.33135 - 55 LEU 97 THR 113 -0.50103 - 56 HIS 98 ILE 112 -0.55033 - 57 VAL 99 LYS 111 -0.46224 - 58 SER 100 GLU 109 -0.48006 - 59 SER 100 GLN 110 -0.42925 - 60 ALA 101 LYS 108 -0.38223 - 61 LYS 102 GLY 107 -0.67215 - 62 LYS 102 LYS 108 -0.32231 - 63 ASP 103 ASN 105 -0.76414 - 64 LYS 115 SER 117 -0.97500 - 65 LEU 120 GLU 124 -0.45718 - 66 ASN 121 ASP 123 -1.25639 - 67 ASN 121 GLU 124 -0.79066 - 68 GLU 122 GLU 124 -1.93389 - 69 GLU 122 ILE 125 -0.48235 - 70 ASP 123 ILE 125 -0.77591 - 71 ASP 123 GLN 126 -0.33753 - 72 GLU 124 GLN 126 -1.20984 - 73 GLU 124 LYS 127 -0.55838 - 74 ILE 125 LYS 127 -1.63858 - 75 ILE 125 MET 128 -0.44166 - 76 GLN 126 MET 128 -1.45826 - 77 GLN 126 VAL 129 -0.79459 - 78 LYS 127 VAL 129 -1.52039 - 79 LYS 127 ARG 130 -0.56072 - 80 MET 128 ARG 130 -0.81332 - 81 MET 128 ASP 131 -0.45407 - 82 VAL 129 ASP 131 -1.04975 - 83 ASP 131 GLU 133 -1.21262 - 84 ASP 131 ALA 134 -0.42152 - 85 ALA 132 ALA 134 -0.93002 - 86 ALA 132 ASN 135 -0.73243 - 87 GLU 133 ASN 135 -1.94645 - 88 ASN 135 GLU 137 -1.09586 - 89 ASN 135 ALA 138 -0.43763 - 90 ALA 136 ALA 138 -1.13955 - 91 ALA 136 ASP 139 -0.60865 - 92 GLU 137 ASP 139 -2.47493 - 93 GLU 137 ARG 140 -0.77379 - 94 ALA 138 ARG 140 -1.24062 - 95 ALA 138 LYS 141 -0.61465 - 96 ASP 139 LYS 141 -1.23898 - 97 ASP 139 PHE 142 -0.30851 - 98 ARG 140 PHE 142 -0.52986 - 99 ARG 140 GLU 143 -0.37963 -100 LYS 141 GLU 143 -1.46745 -101 LYS 141 GLU 144 -0.42674 -102 PHE 142 GLU 144 -0.89492 -103 PHE 142 LEU 145 -0.43120 -104 GLU 143 LEU 145 -1.83359 -105 GLU 143 VAL 146 -0.46110 -106 GLU 144 VAL 146 -0.72993 -107 GLU 144 GLN 147 -0.35795 -108 LEU 145 GLN 147 -1.13762 -109 LEU 145 THR 148 -0.31261 -110 VAL 146 THR 148 -0.62360 -111 VAL 146 ARG 149 -0.40232 -112 GLN 147 ARG 149 -1.20158 -113 GLN 147 ASN 150 -0.46955 -114 THR 148 ASN 150 -0.97133 -115 THR 148 GLN 151 -0.32338 -116 ARG 149 GLN 151 -1.57398 -117 ARG 149 GLY 152 -0.53924 -118 ASN 150 GLY 152 -1.07952 -119 ASN 150 ASP 153 -0.35309 -120 GLN 151 ASP 153 -1.15767 -121 GLN 151 HIS 154 -0.58282 -122 GLY 152 HIS 154 -2.12796 -123 GLY 152 LEU 155 -0.79157 -124 ASP 153 LEU 155 -1.21344 -125 ASP 153 LEU 156 -0.52360 -126 HIS 154 LEU 156 -1.00593 -127 HIS 154 HIS 157 -0.47232 -128 LEU 155 HIS 157 -0.87538 -129 LEU 155 SER 158 -0.51764 -130 LEU 156 SER 158 -1.08740 -131 LEU 156 THR 159 -0.59618 -132 HIS 157 THR 159 -1.02970 -133 SER 158 ARG 160 -0.50076 -134 SER 158 LYS 161 -0.34377 -135 THR 159 LYS 161 -1.12047 -136 THR 159 GLN 162 -0.30485 -137 ARG 160 GLN 162 -0.57345 -138 LYS 161 VAL 163 -1.38342 -139 LYS 161 GLU 164 -0.32412 -140 GLN 162 GLU 164 -0.61469 -141 VAL 163 GLU 165 -0.99368 -142 VAL 163 ALA 166 -0.46493 -143 GLU 164 ALA 166 -1.73453 -144 ALA 166 ASP 168 -1.05946 -145 ALA 166 LYS 169 -0.46618 -146 GLY 167 LYS 169 -0.71508 -147 PRO 171 ASP 173 -1.23017 -148 PRO 171 ASP 174 -0.62409 -149 ALA 172 ASP 174 -1.32180 -150 ALA 172 LYS 175 -0.44192 -151 ASP 173 LYS 175 -0.82635 -152 ASP 174 THR 176 -0.79083 -153 LYS 175 ALA 177 -0.78046 -154 LYS 175 ILE 178 -0.36475 -155 THR 176 ILE 178 -0.89340 -156 THR 176 GLU 179 -0.37524 -157 ALA 177 GLU 179 -0.99076 -158 ALA 177 SER 180 -0.57775 -159 ILE 178 SER 180 -1.47640 -160 ILE 178 ALA 181 -0.64678 -161 GLU 179 ALA 181 -1.02119 -162 GLU 179 LEU 182 -0.40423 -163 SER 180 LEU 182 -0.97577 -164 SER 180 THR 183 -0.38703 -165 ALA 181 THR 183 -1.03106 -166 ALA 181 ALA 184 -0.47116 -167 LEU 182 ALA 184 -1.16565 -168 LEU 182 LEU 185 -0.51017 -169 THR 183 LEU 185 -1.15966 -170 THR 183 GLU 186 -0.43544 -171 ALA 184 GLU 186 -1.10428 -172 ALA 184 THR 187 -0.50365 -173 LEU 185 THR 187 -1.19350 -174 LEU 185 ALA 188 -0.49128 -175 GLU 186 ALA 188 -1.02236 -176 GLU 186 LEU 189 -0.36684 -177 THR 187 LEU 189 -1.16300 -178 ALA 188 LYS 190 -0.81443 -179 ASP 193 ALA 195 -1.06120 -180 ASP 193 ALA 196 -0.40390 -181 LYS 194 ALA 196 -1.05938 -182 LYS 194 ILE 197 -0.58650 -183 ALA 195 ILE 197 -1.36878 -184 ALA 195 GLU 198 -0.76215 -185 ALA 196 GLU 198 -1.32057 -186 ALA 196 ALA 199 -0.33250 -187 ILE 197 ALA 199 -0.64579 -188 ILE 197 LYS 200 -0.32319 -189 GLU 198 LYS 200 -0.92597 -190 GLU 198 MET 201 -0.39539 -191 ALA 199 MET 201 -1.08634 -192 ALA 199 GLN 202 -0.59433 -193 LYS 200 GLN 202 -2.32085 -194 LYS 200 GLU 203 -0.66351 -195 MET 201 GLU 203 -1.06891 -196 MET 201 LEU 204 -0.45653 -197 GLN 202 LEU 204 -1.21878 -198 GLN 202 ALA 205 -0.58286 -199 GLU 203 ALA 205 -1.16977 -200 GLU 203 GLN 206 -0.37003 -201 LEU 204 GLN 206 -0.96703 -202 LEU 204 VAL 207 -0.43171 -203 ALA 205 VAL 207 -0.73854 -204 SER 208 LYS 210 -0.86489 -205 SER 208 LEU 211 -0.32403 -206 GLN 209 LEU 211 -0.72812 -207 GLN 209 MET 212 -0.34464 -208 LYS 210 MET 212 -1.33094 -209 LYS 210 GLU 213 -0.49545 -210 LEU 211 GLU 213 -1.20898 -211 LEU 211 ILE 214 -0.64387 -212 MET 212 ILE 214 -1.23067 -213 MET 212 ALA 215 -0.53139 -214 GLU 213 ALA 215 -0.88535 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.61117 - 2 VAL 7 THR 29 -0.66253 - 3 PRO 9 LYS 27 -0.40875 - 4 LEU 10 ALA 26 -0.49241 - 5 SER 11 ILE 25 -0.77946 - 6 SER 11 GLN 55 -0.95581 - 7 LEU 12 THR 23 -0.47388 - 8 LEU 12 LEU 54 -0.54306 - 9 GLY 13 THR 22 -0.30949 - 10 GLY 13 VAL 53 -0.46197 - 11 ILE 14 MET 21 -0.38233 - 12 GLU 15 VAL 20 -0.82345 - 13 THR 16 GLY 18 -1.85398 - 14 VAL 20 ARG 60 -0.70094 - 15 ALA 26 ASN 28 -0.54768 - 16 PRO 32 ILE 91 -0.40076 - 17 THR 33 ASP 90 -0.49121 - 18 LYS 34 PHE 89 -0.42849 - 19 HIS 35 THR 88 -0.45316 - 20 SER 36 VAL 87 -0.48268 - 21 PHE 39 ARG 219 -0.87198 - 22 ALA 42 ARG 80 -0.34243 - 23 GLU 43 ASN 45 -0.55688 - 24 GLU 43 PRO 79 -0.89038 - 25 ASP 44 ALA 78 -0.30847 - 26 SER 47 GLY 74 -0.38958 - 27 ALA 48 LEU 72 -0.39646 - 28 VAL 49 THR 223 -0.80800 - 29 SER 50 PHE 70 -0.65201 - 30 ILE 51 GLN 69 -0.74119 - 31 HIS 52 GLY 68 -0.68346 - 32 VAL 53 SER 66 -1.07631 - 33 LEU 54 LYS 65 -0.60035 - 34 ARG 60 ALA 62 -1.03602 - 35 ALA 61 ASP 63 -0.86756 - 36 ILE 85 ALA 101 -0.66875 - 37 PHE 89 HIS 98 -0.44778 - 38 ASP 90 LEU 97 -0.68859 - 39 ILE 91 GLY 95 -0.45491 - 40 ASP 92 ASP 94 -0.99302 - 41 ILE 96 ILE 114 -0.33135 - 42 LEU 97 THR 113 -0.50103 - 43 HIS 98 ILE 112 -0.55033 - 44 VAL 99 LYS 111 -0.46224 - 45 SER 100 GLU 109 -0.48006 - 46 ALA 101 LYS 108 -0.38223 - 47 LYS 102 GLY 107 -0.67215 - 48 ASP 103 ASN 105 -0.76414 - 49 LYS 115 SER 117 -0.97500 - 50 LEU 120 GLU 124 -0.45718 - 51 ASN 121 ASP 123 -1.25639 - 52 ASN 121 GLU 124 -0.79066 - 53 GLU 122 GLU 124 -1.93389 - 54 GLU 122 ILE 125 -0.48235 - 55 ASP 123 ILE 125 -0.77591 - 56 ASP 123 GLN 126 -0.33753 - 57 GLU 124 GLN 126 -1.20984 - 58 GLU 124 LYS 127 -0.55838 - 59 ILE 125 LYS 127 -1.63858 - 60 ILE 125 MET 128 -0.44166 - 61 GLN 126 MET 128 -1.45826 - 62 GLN 126 VAL 129 -0.79459 - 63 LYS 127 VAL 129 -1.52039 - 64 LYS 127 ARG 130 -0.56072 - 65 MET 128 ARG 130 -0.81332 - 66 MET 128 ASP 131 -0.45407 - 67 VAL 129 ASP 131 -1.04975 - 68 ASP 131 GLU 133 -1.21262 - 69 ASP 131 ALA 134 -0.42152 - 70 ALA 132 ALA 134 -0.93002 - 71 ALA 132 ASN 135 -0.73243 - 72 GLU 133 ASN 135 -1.94645 - 73 ASN 135 GLU 137 -1.09586 - 74 ASN 135 ALA 138 -0.43763 - 75 ALA 136 ALA 138 -1.13955 - 76 ALA 136 ASP 139 -0.60865 - 77 GLU 137 ASP 139 -2.47493 - 78 GLU 137 ARG 140 -0.77379 - 79 ALA 138 ARG 140 -1.24062 - 80 ALA 138 LYS 141 -0.61465 - 81 ASP 139 LYS 141 -1.23898 - 82 ASP 139 PHE 142 -0.30851 - 83 ARG 140 PHE 142 -0.52986 - 84 ARG 140 GLU 143 -0.37963 - 85 LYS 141 GLU 143 -1.46745 - 86 LYS 141 GLU 144 -0.42674 - 87 PHE 142 GLU 144 -0.89492 - 88 PHE 142 LEU 145 -0.43120 - 89 GLU 143 LEU 145 -1.83359 - 90 GLU 143 VAL 146 -0.46110 - 91 GLU 144 VAL 146 -0.72993 - 92 GLU 144 GLN 147 -0.35795 - 93 LEU 145 GLN 147 -1.13762 - 94 LEU 145 THR 148 -0.31261 - 95 VAL 146 THR 148 -0.62360 - 96 VAL 146 ARG 149 -0.40232 - 97 GLN 147 ARG 149 -1.20158 - 98 GLN 147 ASN 150 -0.46955 - 99 THR 148 ASN 150 -0.97133 -100 THR 148 GLN 151 -0.32338 -101 ARG 149 GLN 151 -1.57398 -102 ARG 149 GLY 152 -0.53924 -103 ASN 150 GLY 152 -1.07952 -104 ASN 150 ASP 153 -0.35309 -105 GLN 151 ASP 153 -1.15767 -106 GLN 151 HIS 154 -0.58282 -107 GLY 152 HIS 154 -2.12796 -108 GLY 152 LEU 155 -0.79157 -109 ASP 153 LEU 155 -1.21344 -110 ASP 153 LEU 156 -0.52360 -111 HIS 154 LEU 156 -1.00593 -112 HIS 154 HIS 157 -0.47232 -113 LEU 155 HIS 157 -0.87538 -114 LEU 155 SER 158 -0.51764 -115 LEU 156 SER 158 -1.08740 -116 LEU 156 THR 159 -0.59618 -117 HIS 157 THR 159 -1.02970 -118 SER 158 ARG 160 -0.50076 -119 SER 158 LYS 161 -0.34377 -120 THR 159 LYS 161 -1.12047 -121 THR 159 GLN 162 -0.30485 -122 ARG 160 GLN 162 -0.57345 -123 LYS 161 VAL 163 -1.38342 -124 LYS 161 GLU 164 -0.32412 -125 GLN 162 GLU 164 -0.61469 -126 VAL 163 GLU 165 -0.99368 -127 VAL 163 ALA 166 -0.46493 -128 GLU 164 ALA 166 -1.73453 -129 ALA 166 ASP 168 -1.05946 -130 ALA 166 LYS 169 -0.46618 -131 GLY 167 LYS 169 -0.71508 -132 PRO 171 ASP 173 -1.23017 -133 PRO 171 ASP 174 -0.62409 -134 ALA 172 ASP 174 -1.32180 -135 ALA 172 LYS 175 -0.44192 -136 ASP 173 LYS 175 -0.82635 -137 ASP 174 THR 176 -0.79083 -138 LYS 175 ALA 177 -0.78046 -139 LYS 175 ILE 178 -0.36475 -140 THR 176 ILE 178 -0.89340 -141 THR 176 GLU 179 -0.37524 -142 ALA 177 GLU 179 -0.99076 -143 ALA 177 SER 180 -0.57775 -144 ILE 178 SER 180 -1.47640 -145 ILE 178 ALA 181 -0.64678 -146 GLU 179 ALA 181 -1.02119 -147 GLU 179 LEU 182 -0.40423 -148 SER 180 LEU 182 -0.97577 -149 SER 180 THR 183 -0.38703 -150 ALA 181 THR 183 -1.03106 -151 ALA 181 ALA 184 -0.47116 -152 LEU 182 ALA 184 -1.16565 -153 LEU 182 LEU 185 -0.51017 -154 THR 183 LEU 185 -1.15966 -155 THR 183 GLU 186 -0.43544 -156 ALA 184 GLU 186 -1.10428 -157 ALA 184 THR 187 -0.50365 -158 LEU 185 THR 187 -1.19350 -159 LEU 185 ALA 188 -0.49128 -160 GLU 186 ALA 188 -1.02236 -161 GLU 186 LEU 189 -0.36684 -162 THR 187 LEU 189 -1.16300 -163 ALA 188 LYS 190 -0.81443 -164 ASP 193 ALA 195 -1.06120 -165 ASP 193 ALA 196 -0.40390 -166 LYS 194 ALA 196 -1.05938 -167 LYS 194 ILE 197 -0.58650 -168 ALA 195 ILE 197 -1.36878 -169 ALA 195 GLU 198 -0.76215 -170 ALA 196 GLU 198 -1.32057 -171 ALA 196 ALA 199 -0.33250 -172 ILE 197 ALA 199 -0.64579 -173 ILE 197 LYS 200 -0.32319 -174 GLU 198 LYS 200 -0.92597 -175 GLU 198 MET 201 -0.39539 -176 ALA 199 MET 201 -1.08634 -177 ALA 199 GLN 202 -0.59433 -178 LYS 200 GLN 202 -2.32085 -179 LYS 200 GLU 203 -0.66351 -180 MET 201 GLU 203 -1.06891 -181 MET 201 LEU 204 -0.45653 -182 GLN 202 LEU 204 -1.21878 -183 GLN 202 ALA 205 -0.58286 -184 GLU 203 ALA 205 -1.16977 -185 GLU 203 GLN 206 -0.37003 -186 LEU 204 GLN 206 -0.96703 -187 LEU 204 VAL 207 -0.43171 -188 ALA 205 VAL 207 -0.73854 -189 SER 208 LYS 210 -0.86489 -190 SER 208 LEU 211 -0.32403 -191 GLN 209 LEU 211 -0.72812 -192 GLN 209 MET 212 -0.34464 -193 LYS 210 MET 212 -1.33094 -194 LYS 210 GLU 213 -0.49545 -195 LEU 211 GLU 213 -1.20898 -196 LEU 211 ILE 214 -0.64387 -197 MET 212 ILE 214 -1.23067 -198 MET 212 ALA 215 -0.53139 -199 GLU 213 ALA 215 -0.88535 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 95 99 114 110 -antiparallel beta 8 99 102 109 106 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 96 100 115 111 - beta 100 103 110 107 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.420859217561706 1 - roznica 0.422493975286905 1 - roznica 0.424118254275277 1 - roznica 0.425729368355810 1 - roznica 0.427324519989111 1 - roznica 0.428900809663756 1 - roznica 0.430455247106460 1 - roznica 0.431984764154990 1 - roznica 0.433486229152547 1 - roznica 0.434956462668620 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 ILE 14 VAL 20 - 37 ILE 14 MET 21 - 38 ILE 14 ILE 51 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 ARG 58 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 PRO 79 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 LEU 72 GLY 74 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 ASP 90 -150 THR 88 HIS 98 -151 THR 88 VAL 99 -152 PHE 89 LEU 97 -153 PHE 89 HIS 98 -154 ASP 90 ILE 96 -155 ASP 90 LEU 97 -156 ILE 91 ALA 93 -157 ILE 91 ASP 94 -158 ILE 91 GLY 95 -159 ILE 91 ILE 96 -160 ILE 91 LEU 97 -161 ASP 92 ASP 94 -162 ASP 92 GLY 95 -163 ALA 93 GLY 95 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 ASN 105 -181 LYS 102 SER 106 -182 LYS 102 GLY 107 -183 LYS 102 LYS 108 -184 ASP 103 ASN 105 -185 ASP 103 SER 106 -186 LYS 104 SER 106 -187 ASN 105 GLY 107 -188 SER 106 LYS 108 -189 ILE 114 ALA 116 -190 ILE 114 SER 117 -191 LYS 115 SER 117 -192 ALA 116 SER 118 -193 LEU 120 GLU 122 -194 LEU 120 ASP 123 -195 LEU 120 GLU 124 -196 ASN 121 ASP 123 -197 ASN 121 GLU 124 -198 ASN 121 ILE 125 -199 GLU 122 GLU 124 -200 GLU 122 ILE 125 -201 ASP 123 ILE 125 -202 ASP 123 GLN 126 -203 GLU 124 GLN 126 -204 GLU 124 LYS 127 -205 ILE 125 LYS 127 -206 ILE 125 MET 128 -207 GLN 126 MET 128 -208 GLN 126 VAL 129 -209 GLN 126 ARG 130 -210 LYS 127 VAL 129 -211 LYS 127 ARG 130 -212 LYS 127 ASP 131 -213 MET 128 ARG 130 -214 MET 128 ASP 131 -215 VAL 129 ASP 131 -216 VAL 129 ALA 132 -217 ARG 130 ALA 132 -218 ARG 130 GLU 133 -219 ASP 131 GLU 133 -220 ASP 131 ALA 134 -221 ASP 131 ASN 135 -222 ALA 132 ALA 134 -223 ALA 132 ASN 135 -224 GLU 133 ASN 135 -225 ALA 134 ALA 136 -226 ASN 135 GLU 137 -227 ASN 135 ALA 138 -228 ALA 136 ALA 138 -229 ALA 136 ASP 139 -230 ALA 136 ARG 140 -231 GLU 137 ASP 139 -232 GLU 137 ARG 140 -233 GLU 137 LYS 141 -234 ALA 138 ARG 140 -235 ALA 138 LYS 141 -236 ASP 139 LYS 141 -237 ASP 139 PHE 142 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 LYS 141 GLU 143 -241 LYS 141 GLU 144 -242 PHE 142 GLU 144 -243 PHE 142 LEU 145 -244 GLU 143 LEU 145 -245 GLU 143 VAL 146 -246 GLU 143 GLN 147 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 LEU 145 GLN 147 -250 LEU 145 THR 148 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 ASP 193 ILE 197 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 LYS 200 LEU 204 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -214.325515860770 - VDW energy between peptide-group centers: -360.179083447177 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.60216 - 2 VAL 7 ASN 28 -0.64215 - 3 VAL 7 THR 29 -0.66674 - 4 THR 8 LYS 27 -0.31254 - 5 PRO 9 LYS 27 -0.40598 - 6 LEU 10 ALA 26 -0.49374 - 7 LEU 10 GLN 55 -0.48786 - 8 SER 11 ILE 25 -0.76644 - 9 SER 11 GLN 55 -0.96170 - 10 LEU 12 THR 23 -0.46425 - 11 LEU 12 LEU 24 -0.37946 - 12 LEU 12 LEU 54 -0.55039 - 13 GLY 13 THR 22 -0.31504 - 14 GLY 13 VAL 53 -0.47698 - 15 ILE 14 MET 21 -0.38682 - 16 GLU 15 GLY 19 -0.62107 - 17 GLU 15 VAL 20 -0.81248 - 18 THR 16 GLY 18 -1.81685 - 19 THR 16 LEU 221 -0.30112 - 20 GLY 19 ARG 60 -0.63667 - 21 VAL 20 LYS 59 -0.49388 - 22 VAL 20 ARG 60 -0.68886 - 23 ALA 26 ASN 28 -0.55082 - 24 PRO 32 ILE 91 -0.39059 - 25 THR 33 ASP 90 -0.48926 - 26 LYS 34 THR 88 -0.31591 - 27 LYS 34 PHE 89 -0.42288 - 28 HIS 35 THR 88 -0.44585 - 29 SER 36 VAL 87 -0.48727 - 30 PHE 39 ARG 219 -0.87044 - 31 THR 41 ARG 80 -0.31609 - 32 ALA 42 ARG 80 -0.37035 - 33 GLU 43 ASN 45 -0.54939 - 34 GLU 43 PRO 79 -0.99248 - 35 ASP 44 ALA 78 -0.30982 - 36 SER 47 ASP 73 -0.32313 - 37 SER 47 GLY 74 -0.39846 - 38 ALA 48 LEU 72 -0.41092 - 39 VAL 49 THR 223 -0.82435 - 40 SER 50 PHE 70 -0.63999 - 41 ILE 51 GLN 69 -0.74394 - 42 HIS 52 GLY 68 -0.66692 - 43 VAL 53 SER 66 -1.05009 - 44 LEU 54 ASN 64 -0.37020 - 45 LEU 54 LYS 65 -0.59880 - 46 ARG 60 ALA 62 -1.04345 - 47 ALA 61 ASP 63 -0.86202 - 48 ILE 85 ALA 101 -0.65694 - 49 ILE 85 LYS 102 -0.36950 - 50 PHE 89 HIS 98 -0.44100 - 51 ASP 90 LEU 97 -0.68438 - 52 ILE 91 GLY 95 -0.45821 - 53 ILE 91 ILE 96 -0.43786 - 54 ASP 92 ASP 94 -1.00608 - 55 ILE 96 ILE 114 -0.32658 - 56 LEU 97 THR 113 -0.50259 - 57 HIS 98 ILE 112 -0.54740 - 58 VAL 99 LYS 111 -0.47051 - 59 SER 100 GLU 109 -0.48097 - 60 SER 100 GLN 110 -0.43727 - 61 ALA 101 LYS 108 -0.37135 - 62 LYS 102 GLY 107 -0.65150 - 63 LYS 102 LYS 108 -0.31969 - 64 ASP 103 ASN 105 -0.77511 - 65 LYS 115 SER 117 -0.98513 - 66 LEU 120 GLU 124 -0.47198 - 67 ASN 121 ASP 123 -1.26704 - 68 ASN 121 GLU 124 -0.86266 - 69 GLU 122 GLU 124 -2.15068 - 70 GLU 122 ILE 125 -0.49091 - 71 ASP 123 ILE 125 -0.73408 - 72 ASP 123 GLN 126 -0.31812 - 73 GLU 124 GLN 126 -1.11212 - 74 GLU 124 LYS 127 -0.56419 - 75 ILE 125 LYS 127 -1.74661 - 76 ILE 125 MET 128 -0.44143 - 77 GLN 126 MET 128 -1.53341 - 78 GLN 126 VAL 129 -0.82530 - 79 LYS 127 VAL 129 -1.40022 - 80 LYS 127 ARG 130 -0.54001 - 81 MET 128 ARG 130 -0.80288 - 82 MET 128 ASP 131 -0.45455 - 83 VAL 129 ASP 131 -1.05449 - 84 ASP 131 GLU 133 -1.12708 - 85 ASP 131 ALA 134 -0.40523 - 86 ALA 132 ALA 134 -0.89834 - 87 ALA 132 ASN 135 -0.79489 - 88 GLU 133 ASN 135 -2.27854 - 89 ASN 135 GLU 137 -1.01173 - 90 ASN 135 ALA 138 -0.42021 - 91 ALA 136 ALA 138 -1.12972 - 92 ALA 136 ASP 139 -0.61228 - 93 GLU 137 ASP 139 -2.71139 - 94 GLU 137 ARG 140 -0.81311 - 95 ALA 138 ARG 140 -1.23386 - 96 ALA 138 LYS 141 -0.62616 - 97 ASP 139 LYS 141 -1.23214 - 98 ARG 140 PHE 142 -0.50806 - 99 ARG 140 GLU 143 -0.36409 -100 LYS 141 GLU 143 -1.40176 -101 LYS 141 GLU 144 -0.42946 -102 PHE 142 GLU 144 -0.90417 -103 PHE 142 LEU 145 -0.43822 -104 GLU 143 LEU 145 -2.02534 -105 GLU 143 VAL 146 -0.47599 -106 GLU 144 VAL 146 -0.69190 -107 GLU 144 GLN 147 -0.35460 -108 LEU 145 GLN 147 -1.14677 -109 VAL 146 THR 148 -0.59622 -110 VAL 146 ARG 149 -0.37986 -111 GLN 147 ARG 149 -1.11589 -112 GLN 147 ASN 150 -0.46272 -113 THR 148 ASN 150 -0.98155 -114 THR 148 GLN 151 -0.32527 -115 ARG 149 GLN 151 -1.78652 -116 ARG 149 GLY 152 -0.57937 -117 ASN 150 GLY 152 -1.07712 -118 ASN 150 ASP 153 -0.34330 -119 GLN 151 ASP 153 -1.13390 -120 GLN 151 HIS 154 -0.56372 -121 GLY 152 HIS 154 -2.14943 -122 GLY 152 LEU 155 -0.78609 -123 ASP 153 LEU 155 -1.21899 -124 ASP 153 LEU 156 -0.52797 -125 HIS 154 LEU 156 -1.00765 -126 HIS 154 HIS 157 -0.47490 -127 LEU 155 HIS 157 -0.88307 -128 LEU 155 SER 158 -0.51998 -129 LEU 156 SER 158 -1.09406 -130 LEU 156 THR 159 -0.60738 -131 HIS 157 THR 159 -1.01205 -132 SER 158 LYS 161 -0.32284 -133 THR 159 LYS 161 -1.08171 -134 THR 159 GLN 162 -0.30619 -135 ARG 160 GLN 162 -0.56047 -136 LYS 161 VAL 163 -1.50608 -137 LYS 161 GLU 164 -0.31762 -138 GLN 162 GLU 164 -0.53239 -139 VAL 163 GLU 165 -0.93386 -140 VAL 163 ALA 166 -0.45638 -141 GLU 164 ALA 166 -1.84142 -142 ALA 166 ASP 168 -1.07402 -143 ALA 166 LYS 169 -0.48139 -144 GLY 167 LYS 169 -0.73046 -145 PRO 171 ASP 173 -1.24579 -146 PRO 171 ASP 174 -0.62748 -147 ALA 172 ASP 174 -1.32776 -148 ALA 172 LYS 175 -0.44283 -149 ASP 173 LYS 175 -0.83036 -150 ASP 174 THR 176 -0.79389 -151 LYS 175 ALA 177 -0.77783 -152 LYS 175 ILE 178 -0.36447 -153 THR 176 ILE 178 -0.91302 -154 THR 176 GLU 179 -0.37759 -155 ALA 177 GLU 179 -0.98474 -156 ALA 177 SER 180 -0.58604 -157 ILE 178 SER 180 -1.52940 -158 ILE 178 ALA 181 -0.64783 -159 GLU 179 ALA 181 -1.00363 -160 GLU 179 LEU 182 -0.40106 -161 SER 180 LEU 182 -0.97734 -162 SER 180 THR 183 -0.38645 -163 ALA 181 THR 183 -1.05041 -164 ALA 181 ALA 184 -0.46942 -165 LEU 182 ALA 184 -1.15912 -166 LEU 182 LEU 185 -0.50859 -167 THR 183 LEU 185 -1.16721 -168 THR 183 GLU 186 -0.44048 -169 ALA 184 GLU 186 -1.13643 -170 ALA 184 THR 187 -0.51191 -171 LEU 185 THR 187 -1.20085 -172 LEU 185 ALA 188 -0.49159 -173 GLU 186 ALA 188 -1.01779 -174 GLU 186 LEU 189 -0.36500 -175 THR 187 LEU 189 -1.16421 -176 ALA 188 LYS 190 -0.81979 -177 ASP 193 ALA 195 -1.06301 -178 ASP 193 ALA 196 -0.40196 -179 LYS 194 ALA 196 -1.04322 -180 LYS 194 ILE 197 -0.58684 -181 ALA 195 ILE 197 -1.40935 -182 ALA 195 GLU 198 -0.79134 -183 ALA 196 GLU 198 -1.34212 -184 ALA 196 ALA 199 -0.33603 -185 ILE 197 ALA 199 -0.65201 -186 ILE 197 LYS 200 -0.31365 -187 GLU 198 LYS 200 -0.87711 -188 GLU 198 MET 201 -0.38161 -189 ALA 199 MET 201 -1.09604 -190 ALA 199 GLN 202 -0.59054 -191 LYS 200 GLN 202 -2.43346 -192 LYS 200 GLU 203 -0.68628 -193 MET 201 GLU 203 -1.09804 -194 MET 201 LEU 204 -0.46157 -195 GLN 202 LEU 204 -1.22445 -196 GLN 202 ALA 205 -0.57952 -197 GLU 203 ALA 205 -1.15853 -198 GLU 203 GLN 206 -0.37259 -199 LEU 204 GLN 206 -0.98635 -200 LEU 204 VAL 207 -0.43212 -201 ALA 205 VAL 207 -0.73921 -202 SER 208 LYS 210 -0.87125 -203 SER 208 LEU 211 -0.32235 -204 GLN 209 LEU 211 -0.72640 -205 GLN 209 MET 212 -0.34101 -206 LYS 210 MET 212 -1.31956 -207 LYS 210 GLU 213 -0.49622 -208 LEU 211 GLU 213 -1.21903 -209 LEU 211 ILE 214 -0.65364 -210 MET 212 ILE 214 -1.24647 -211 MET 212 ALA 215 -0.53321 -212 GLU 213 ALA 215 -0.87285 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.60216 - 2 VAL 7 THR 29 -0.66674 - 3 PRO 9 LYS 27 -0.40598 - 4 LEU 10 ALA 26 -0.49374 - 5 SER 11 ILE 25 -0.76644 - 6 SER 11 GLN 55 -0.96170 - 7 LEU 12 THR 23 -0.46425 - 8 LEU 12 LEU 54 -0.55039 - 9 GLY 13 THR 22 -0.31504 - 10 GLY 13 VAL 53 -0.47698 - 11 ILE 14 MET 21 -0.38682 - 12 GLU 15 VAL 20 -0.81248 - 13 THR 16 GLY 18 -1.81685 - 14 THR 16 LEU 221 -0.30112 - 15 VAL 20 ARG 60 -0.68886 - 16 ALA 26 ASN 28 -0.55082 - 17 PRO 32 ILE 91 -0.39059 - 18 THR 33 ASP 90 -0.48926 - 19 LYS 34 PHE 89 -0.42288 - 20 HIS 35 THR 88 -0.44585 - 21 SER 36 VAL 87 -0.48727 - 22 PHE 39 ARG 219 -0.87044 - 23 ALA 42 ARG 80 -0.37035 - 24 GLU 43 ASN 45 -0.54939 - 25 GLU 43 PRO 79 -0.99248 - 26 ASP 44 ALA 78 -0.30982 - 27 SER 47 GLY 74 -0.39846 - 28 ALA 48 LEU 72 -0.41092 - 29 VAL 49 THR 223 -0.82435 - 30 SER 50 PHE 70 -0.63999 - 31 ILE 51 GLN 69 -0.74394 - 32 HIS 52 GLY 68 -0.66692 - 33 VAL 53 SER 66 -1.05009 - 34 LEU 54 LYS 65 -0.59880 - 35 ARG 60 ALA 62 -1.04345 - 36 ALA 61 ASP 63 -0.86202 - 37 ILE 85 ALA 101 -0.65694 - 38 PHE 89 HIS 98 -0.44100 - 39 ASP 90 LEU 97 -0.68438 - 40 ILE 91 GLY 95 -0.45821 - 41 ASP 92 ASP 94 -1.00608 - 42 ILE 96 ILE 114 -0.32658 - 43 LEU 97 THR 113 -0.50259 - 44 HIS 98 ILE 112 -0.54740 - 45 VAL 99 LYS 111 -0.47051 - 46 SER 100 GLU 109 -0.48097 - 47 ALA 101 LYS 108 -0.37135 - 48 LYS 102 GLY 107 -0.65150 - 49 ASP 103 ASN 105 -0.77511 - 50 LYS 115 SER 117 -0.98513 - 51 LEU 120 GLU 124 -0.47198 - 52 ASN 121 ASP 123 -1.26704 - 53 ASN 121 GLU 124 -0.86266 - 54 GLU 122 GLU 124 -2.15068 - 55 GLU 122 ILE 125 -0.49091 - 56 ASP 123 ILE 125 -0.73408 - 57 ASP 123 GLN 126 -0.31812 - 58 GLU 124 GLN 126 -1.11212 - 59 GLU 124 LYS 127 -0.56419 - 60 ILE 125 LYS 127 -1.74661 - 61 ILE 125 MET 128 -0.44143 - 62 GLN 126 MET 128 -1.53341 - 63 GLN 126 VAL 129 -0.82530 - 64 LYS 127 VAL 129 -1.40022 - 65 LYS 127 ARG 130 -0.54001 - 66 MET 128 ARG 130 -0.80288 - 67 MET 128 ASP 131 -0.45455 - 68 VAL 129 ASP 131 -1.05449 - 69 ASP 131 GLU 133 -1.12708 - 70 ASP 131 ALA 134 -0.40523 - 71 ALA 132 ALA 134 -0.89834 - 72 ALA 132 ASN 135 -0.79489 - 73 GLU 133 ASN 135 -2.27854 - 74 ASN 135 GLU 137 -1.01173 - 75 ASN 135 ALA 138 -0.42021 - 76 ALA 136 ALA 138 -1.12972 - 77 ALA 136 ASP 139 -0.61228 - 78 GLU 137 ASP 139 -2.71139 - 79 GLU 137 ARG 140 -0.81311 - 80 ALA 138 ARG 140 -1.23386 - 81 ALA 138 LYS 141 -0.62616 - 82 ASP 139 LYS 141 -1.23214 - 83 ARG 140 PHE 142 -0.50806 - 84 ARG 140 GLU 143 -0.36409 - 85 LYS 141 GLU 143 -1.40176 - 86 LYS 141 GLU 144 -0.42946 - 87 PHE 142 GLU 144 -0.90417 - 88 PHE 142 LEU 145 -0.43822 - 89 GLU 143 LEU 145 -2.02534 - 90 GLU 143 VAL 146 -0.47599 - 91 GLU 144 VAL 146 -0.69190 - 92 GLU 144 GLN 147 -0.35460 - 93 LEU 145 GLN 147 -1.14677 - 94 VAL 146 THR 148 -0.59622 - 95 VAL 146 ARG 149 -0.37986 - 96 GLN 147 ARG 149 -1.11589 - 97 GLN 147 ASN 150 -0.46272 - 98 THR 148 ASN 150 -0.98155 - 99 THR 148 GLN 151 -0.32527 -100 ARG 149 GLN 151 -1.78652 -101 ARG 149 GLY 152 -0.57937 -102 ASN 150 GLY 152 -1.07712 -103 ASN 150 ASP 153 -0.34330 -104 GLN 151 ASP 153 -1.13390 -105 GLN 151 HIS 154 -0.56372 -106 GLY 152 HIS 154 -2.14943 -107 GLY 152 LEU 155 -0.78609 -108 ASP 153 LEU 155 -1.21899 -109 ASP 153 LEU 156 -0.52797 -110 HIS 154 LEU 156 -1.00765 -111 HIS 154 HIS 157 -0.47490 -112 LEU 155 HIS 157 -0.88307 -113 LEU 155 SER 158 -0.51998 -114 LEU 156 SER 158 -1.09406 -115 LEU 156 THR 159 -0.60738 -116 HIS 157 THR 159 -1.01205 -117 SER 158 LYS 161 -0.32284 -118 THR 159 LYS 161 -1.08171 -119 THR 159 GLN 162 -0.30619 -120 ARG 160 GLN 162 -0.56047 -121 LYS 161 VAL 163 -1.50608 -122 LYS 161 GLU 164 -0.31762 -123 GLN 162 GLU 164 -0.53239 -124 VAL 163 GLU 165 -0.93386 -125 VAL 163 ALA 166 -0.45638 -126 GLU 164 ALA 166 -1.84142 -127 ALA 166 ASP 168 -1.07402 -128 ALA 166 LYS 169 -0.48139 -129 GLY 167 LYS 169 -0.73046 -130 PRO 171 ASP 173 -1.24579 -131 PRO 171 ASP 174 -0.62748 -132 ALA 172 ASP 174 -1.32776 -133 ALA 172 LYS 175 -0.44283 -134 ASP 173 LYS 175 -0.83036 -135 ASP 174 THR 176 -0.79389 -136 LYS 175 ALA 177 -0.77783 -137 LYS 175 ILE 178 -0.36447 -138 THR 176 ILE 178 -0.91302 -139 THR 176 GLU 179 -0.37759 -140 ALA 177 GLU 179 -0.98474 -141 ALA 177 SER 180 -0.58604 -142 ILE 178 SER 180 -1.52940 -143 ILE 178 ALA 181 -0.64783 -144 GLU 179 ALA 181 -1.00363 -145 GLU 179 LEU 182 -0.40106 -146 SER 180 LEU 182 -0.97734 -147 SER 180 THR 183 -0.38645 -148 ALA 181 THR 183 -1.05041 -149 ALA 181 ALA 184 -0.46942 -150 LEU 182 ALA 184 -1.15912 -151 LEU 182 LEU 185 -0.50859 -152 THR 183 LEU 185 -1.16721 -153 THR 183 GLU 186 -0.44048 -154 ALA 184 GLU 186 -1.13643 -155 ALA 184 THR 187 -0.51191 -156 LEU 185 THR 187 -1.20085 -157 LEU 185 ALA 188 -0.49159 -158 GLU 186 ALA 188 -1.01779 -159 GLU 186 LEU 189 -0.36500 -160 THR 187 LEU 189 -1.16421 -161 ALA 188 LYS 190 -0.81979 -162 ASP 193 ALA 195 -1.06301 -163 ASP 193 ALA 196 -0.40196 -164 LYS 194 ALA 196 -1.04322 -165 LYS 194 ILE 197 -0.58684 -166 ALA 195 ILE 197 -1.40935 -167 ALA 195 GLU 198 -0.79134 -168 ALA 196 GLU 198 -1.34212 -169 ALA 196 ALA 199 -0.33603 -170 ILE 197 ALA 199 -0.65201 -171 ILE 197 LYS 200 -0.31365 -172 GLU 198 LYS 200 -0.87711 -173 GLU 198 MET 201 -0.38161 -174 ALA 199 MET 201 -1.09604 -175 ALA 199 GLN 202 -0.59054 -176 LYS 200 GLN 202 -2.43346 -177 LYS 200 GLU 203 -0.68628 -178 MET 201 GLU 203 -1.09804 -179 MET 201 LEU 204 -0.46157 -180 GLN 202 LEU 204 -1.22445 -181 GLN 202 ALA 205 -0.57952 -182 GLU 203 ALA 205 -1.15853 -183 GLU 203 GLN 206 -0.37259 -184 LEU 204 GLN 206 -0.98635 -185 LEU 204 VAL 207 -0.43212 -186 ALA 205 VAL 207 -0.73921 -187 SER 208 LYS 210 -0.87125 -188 SER 208 LEU 211 -0.32235 -189 GLN 209 LEU 211 -0.72640 -190 GLN 209 MET 212 -0.34101 -191 LYS 210 MET 212 -1.31956 -192 LYS 210 GLU 213 -0.49622 -193 LEU 211 GLU 213 -1.21903 -194 LEU 211 ILE 214 -0.65364 -195 MET 212 ILE 214 -1.24647 -196 MET 212 ALA 215 -0.53321 -197 GLU 213 ALA 215 -0.87285 -Helix 1 121 132 -Helix 2 135 142 -Helix 3 145 160 -Helix 4 174 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 95 99 114 110 -antiparallel beta 8 99 102 109 106 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 96 100 115 111 - beta 100 103 110 107 - helix 122 133 - helix 136 143 - helix 146 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.436392255780435 1 - roznica 0.437790383564057 1 - roznica 0.439147627867759 1 - roznica 0.440460794797735 1 - roznica 0.441726733888081 1 - roznica 0.442942357232164 1 - roznica 0.444104658374652 1 - roznica 0.445210730711952 1 - roznica 0.446257785194141 1 - roznica 0.447243167114271 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 ILE 14 VAL 20 - 37 ILE 14 MET 21 - 38 ILE 14 ILE 51 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 ARG 58 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 PRO 79 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 LEU 72 GLY 74 -138 ILE 75 PRO 77 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 ASP 90 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 ASN 105 -181 LYS 102 SER 106 -182 LYS 102 GLY 107 -183 LYS 102 LYS 108 -184 ASP 103 ASN 105 -185 ASP 103 SER 106 -186 LYS 104 SER 106 -187 ASN 105 GLY 107 -188 SER 106 LYS 108 -189 ILE 114 ALA 116 -190 ILE 114 SER 117 -191 LYS 115 SER 117 -192 ALA 116 SER 118 -193 LEU 120 GLU 122 -194 LEU 120 ASP 123 -195 LEU 120 GLU 124 -196 ASN 121 ASP 123 -197 ASN 121 GLU 124 -198 ASN 121 ILE 125 -199 GLU 122 GLU 124 -200 GLU 122 ILE 125 -201 ASP 123 ILE 125 -202 ASP 123 GLN 126 -203 GLU 124 GLN 126 -204 GLU 124 LYS 127 -205 ILE 125 LYS 127 -206 ILE 125 MET 128 -207 GLN 126 MET 128 -208 GLN 126 VAL 129 -209 GLN 126 ARG 130 -210 LYS 127 VAL 129 -211 LYS 127 ARG 130 -212 LYS 127 ASP 131 -213 MET 128 ARG 130 -214 MET 128 ASP 131 -215 VAL 129 ASP 131 -216 VAL 129 ALA 132 -217 ARG 130 ALA 132 -218 ARG 130 GLU 133 -219 ASP 131 GLU 133 -220 ASP 131 ALA 134 -221 ASP 131 ASN 135 -222 ALA 132 ALA 134 -223 ALA 132 ASN 135 -224 GLU 133 ASN 135 -225 GLU 133 ALA 136 -226 ALA 134 ALA 136 -227 ASN 135 GLU 137 -228 ASN 135 ALA 138 -229 ALA 136 ALA 138 -230 ALA 136 ASP 139 -231 ALA 136 ARG 140 -232 GLU 137 ASP 139 -233 GLU 137 ARG 140 -234 GLU 137 LYS 141 -235 ALA 138 ARG 140 -236 ALA 138 LYS 141 -237 ASP 139 LYS 141 -238 ASP 139 PHE 142 -239 ARG 140 PHE 142 -240 ARG 140 GLU 143 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 143 GLN 147 -248 GLU 144 VAL 146 -249 GLU 144 GLN 147 -250 LEU 145 GLN 147 -251 LEU 145 THR 148 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 ASP 193 ILE 197 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 LYS 200 LEU 204 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -215.201075658914 - VDW energy between peptide-group centers: -350.414258471202 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.59295 - 2 VAL 7 ASN 28 -0.63526 - 3 VAL 7 THR 29 -0.67112 - 4 THR 8 LYS 27 -0.30494 - 5 PRO 9 LYS 27 -0.40385 - 6 LEU 10 ALA 26 -0.49200 - 7 LEU 10 GLN 55 -0.49404 - 8 SER 11 ILE 25 -0.75190 - 9 SER 11 GLN 55 -0.96701 - 10 LEU 12 THR 23 -0.45290 - 11 LEU 12 LEU 24 -0.37680 - 12 LEU 12 LEU 54 -0.56158 - 13 GLY 13 THR 22 -0.32108 - 14 GLY 13 VAL 53 -0.49394 - 15 ILE 14 MET 21 -0.38507 - 16 GLU 15 GLY 19 -0.58636 - 17 GLU 15 VAL 20 -0.81744 - 18 THR 16 GLY 18 -1.76180 - 19 THR 16 LEU 221 -0.30213 - 20 GLY 19 ARG 60 -0.63496 - 21 VAL 20 LYS 59 -0.49300 - 22 VAL 20 ARG 60 -0.67706 - 23 ALA 26 ASN 28 -0.55252 - 24 PRO 32 ILE 91 -0.38321 - 25 THR 33 ASP 90 -0.48775 - 26 LYS 34 THR 88 -0.31429 - 27 LYS 34 PHE 89 -0.41830 - 28 HIS 35 THR 88 -0.44210 - 29 SER 36 VAL 87 -0.49056 - 30 PHE 39 ARG 219 -0.86994 - 31 THR 41 ARG 80 -0.31285 - 32 ALA 42 ARG 80 -0.38914 - 33 GLU 43 ASN 45 -0.55068 - 34 GLU 43 PRO 79 -1.06030 - 35 ASP 44 ALA 78 -0.31071 - 36 SER 47 ASP 73 -0.32563 - 37 SER 47 GLY 74 -0.40546 - 38 ALA 48 LEU 72 -0.42580 - 39 VAL 49 THR 223 -0.83481 - 40 SER 50 PHE 70 -0.63554 - 41 ILE 51 GLN 69 -0.74888 - 42 HIS 52 GLY 68 -0.64893 - 43 VAL 53 SER 66 -1.02260 - 44 LEU 54 ASN 64 -0.36430 - 45 LEU 54 LYS 65 -0.59773 - 46 ARG 60 ALA 62 -1.04855 - 47 ALA 61 ASP 63 -0.85714 - 48 ILE 85 ALA 101 -0.64470 - 49 ILE 85 LYS 102 -0.35812 - 50 PHE 89 HIS 98 -0.43490 - 51 ASP 90 LEU 97 -0.68005 - 52 ILE 91 GLY 95 -0.45932 - 53 ILE 91 ILE 96 -0.43821 - 54 ASP 92 ASP 94 -1.01163 - 55 ILE 96 ILE 114 -0.32386 - 56 LEU 97 THR 113 -0.50225 - 57 HIS 98 ILE 112 -0.54765 - 58 VAL 99 LYS 111 -0.47583 - 59 SER 100 GLU 109 -0.47606 - 60 SER 100 GLN 110 -0.45236 - 61 ALA 101 LYS 108 -0.36401 - 62 LYS 102 GLY 107 -0.63351 - 63 LYS 102 LYS 108 -0.31790 - 64 ASP 103 ASN 105 -0.77446 - 65 LYS 115 SER 117 -0.99271 - 66 LEU 120 GLU 124 -0.48273 - 67 ASN 121 ASP 123 -1.27113 - 68 ASN 121 GLU 124 -0.91237 - 69 GLU 122 GLU 124 -2.31686 - 70 GLU 122 ILE 125 -0.49699 - 71 ASP 123 ILE 125 -0.70991 - 72 ASP 123 GLN 126 -0.30571 - 73 GLU 124 GLN 126 -1.04302 - 74 GLU 124 LYS 127 -0.57088 - 75 ILE 125 LYS 127 -1.84168 - 76 ILE 125 MET 128 -0.43916 - 77 GLN 126 MET 128 -1.59754 - 78 GLN 126 VAL 129 -0.84707 - 79 LYS 127 VAL 129 -1.30372 - 80 LYS 127 ARG 130 -0.52447 - 81 MET 128 ARG 130 -0.80346 - 82 MET 128 ASP 131 -0.45411 - 83 VAL 129 ASP 131 -1.04440 - 84 ASP 131 GLU 133 -1.07132 - 85 ASP 131 ALA 134 -0.39310 - 86 ALA 132 ALA 134 -0.86853 - 87 ALA 132 ASN 135 -0.84034 - 88 GLU 133 ASN 135 -2.55770 - 89 ASN 135 GLU 137 -0.95842 - 90 ASN 135 ALA 138 -0.40863 - 91 ALA 136 ALA 138 -1.11267 - 92 ALA 136 ASP 139 -0.61173 - 93 GLU 137 ASP 139 -2.86899 - 94 GLU 137 ARG 140 -0.83698 - 95 ALA 138 ARG 140 -1.23382 - 96 ALA 138 LYS 141 -0.63589 - 97 ASP 139 LYS 141 -1.21913 - 98 ARG 140 GLU 143 -0.35377 - 99 LYS 141 GLU 143 -1.33766 -100 LYS 141 GLU 144 -0.43148 -101 PHE 142 GLU 144 -0.91371 -102 PHE 142 LEU 145 -0.44202 -103 GLU 143 LEU 145 -2.17633 -104 GLU 143 VAL 146 -0.48596 -105 GLU 144 VAL 146 -0.66121 -106 GLU 144 GLN 147 -0.35150 -107 LEU 145 GLN 147 -1.14393 -108 VAL 146 THR 148 -0.57171 -109 VAL 146 ARG 149 -0.36028 -110 GLN 147 ARG 149 -1.03556 -111 GLN 147 ASN 150 -0.45539 -112 THR 148 ASN 150 -0.97991 -113 THR 148 GLN 151 -0.32450 -114 ARG 149 GLN 151 -1.99194 -115 ARG 149 GLY 152 -0.61536 -116 ASN 150 GLY 152 -1.06858 -117 ASN 150 ASP 153 -0.33415 -118 GLN 151 ASP 153 -1.11661 -119 GLN 151 HIS 154 -0.54642 -120 GLY 152 HIS 154 -2.16804 -121 GLY 152 LEU 155 -0.78105 -122 ASP 153 LEU 155 -1.22635 -123 ASP 153 LEU 156 -0.53264 -124 HIS 154 LEU 156 -1.00996 -125 HIS 154 HIS 157 -0.47860 -126 LEU 155 HIS 157 -0.89291 -127 LEU 155 SER 158 -0.52133 -128 LEU 156 SER 158 -1.09085 -129 LEU 156 THR 159 -0.61101 -130 HIS 157 THR 159 -0.99069 -131 SER 158 LYS 161 -0.30896 -132 THR 159 LYS 161 -1.05328 -133 THR 159 GLN 162 -0.30765 -134 ARG 160 GLN 162 -0.54821 -135 LYS 161 VAL 163 -1.60665 -136 LYS 161 GLU 164 -0.31179 -137 VAL 163 GLU 165 -0.88411 -138 VAL 163 ALA 166 -0.44744 -139 GLU 164 ALA 166 -1.90732 -140 ALA 166 ASP 168 -1.08988 -141 ALA 166 LYS 169 -0.49552 -142 GLY 167 LYS 169 -0.74460 -143 PRO 171 ASP 173 -1.26250 -144 PRO 171 ASP 174 -0.63051 -145 ALA 172 ASP 174 -1.33101 -146 ALA 172 LYS 175 -0.44494 -147 ASP 173 LYS 175 -0.83787 -148 ASP 174 THR 176 -0.79521 -149 LYS 175 ALA 177 -0.77643 -150 LYS 175 ILE 178 -0.36418 -151 THR 176 ILE 178 -0.93211 -152 THR 176 GLU 179 -0.37972 -153 ALA 177 GLU 179 -0.97906 -154 ALA 177 SER 180 -0.59367 -155 ILE 178 SER 180 -1.58054 -156 ILE 178 ALA 181 -0.64821 -157 GLU 179 ALA 181 -0.98910 -158 GLU 179 LEU 182 -0.39879 -159 SER 180 LEU 182 -0.97932 -160 SER 180 THR 183 -0.38623 -161 ALA 181 THR 183 -1.06981 -162 ALA 181 ALA 184 -0.46801 -163 LEU 182 ALA 184 -1.15416 -164 LEU 182 LEU 185 -0.50687 -165 THR 183 LEU 185 -1.17249 -166 THR 183 GLU 186 -0.44474 -167 ALA 184 GLU 186 -1.16787 -168 ALA 184 THR 187 -0.52058 -169 LEU 185 THR 187 -1.20978 -170 LEU 185 ALA 188 -0.49362 -171 GLU 186 ALA 188 -1.01838 -172 GLU 186 LEU 189 -0.36347 -173 THR 187 LEU 189 -1.16092 -174 ALA 188 LYS 190 -0.82144 -175 ASP 193 ALA 195 -1.06261 -176 ASP 193 ALA 196 -0.40104 -177 LYS 194 ALA 196 -1.03652 -178 LYS 194 ILE 197 -0.58712 -179 ALA 195 ILE 197 -1.45338 -180 ALA 195 GLU 198 -0.81761 -181 ALA 196 GLU 198 -1.36021 -182 ALA 196 ALA 199 -0.34094 -183 ILE 197 ALA 199 -0.66296 -184 ILE 197 LYS 200 -0.30779 -185 GLU 198 LYS 200 -0.84541 -186 GLU 198 MET 201 -0.37110 -187 ALA 199 MET 201 -1.09762 -188 ALA 199 GLN 202 -0.58299 -189 LYS 200 GLN 202 -2.52518 -190 LYS 200 GLU 203 -0.70349 -191 MET 201 GLU 203 -1.12658 -192 MET 201 LEU 204 -0.46740 -193 GLN 202 LEU 204 -1.23637 -194 GLN 202 ALA 205 -0.57764 -195 GLU 203 ALA 205 -1.15135 -196 GLU 203 GLN 206 -0.37533 -197 LEU 204 GLN 206 -1.00485 -198 LEU 204 VAL 207 -0.43232 -199 ALA 205 VAL 207 -0.74252 -200 SER 208 LYS 210 -0.87883 -201 SER 208 LEU 211 -0.32224 -202 GLN 209 LEU 211 -0.72923 -203 GLN 209 MET 212 -0.33829 -204 LYS 210 MET 212 -1.30450 -205 LYS 210 GLU 213 -0.49556 -206 LEU 211 GLU 213 -1.22736 -207 LEU 211 ILE 214 -0.66131 -208 MET 212 ILE 214 -1.26034 -209 MET 212 ALA 215 -0.53606 -210 GLU 213 ALA 215 -0.86630 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.59295 - 2 VAL 7 THR 29 -0.67112 - 3 PRO 9 LYS 27 -0.40385 - 4 LEU 10 ALA 26 -0.49200 - 5 SER 11 ILE 25 -0.75190 - 6 SER 11 GLN 55 -0.96701 - 7 LEU 12 THR 23 -0.45290 - 8 LEU 12 LEU 54 -0.56158 - 9 GLY 13 THR 22 -0.32108 - 10 GLY 13 VAL 53 -0.49394 - 11 ILE 14 MET 21 -0.38507 - 12 GLU 15 VAL 20 -0.81744 - 13 THR 16 GLY 18 -1.76180 - 14 THR 16 LEU 221 -0.30213 - 15 VAL 20 ARG 60 -0.67706 - 16 ALA 26 ASN 28 -0.55252 - 17 PRO 32 ILE 91 -0.38321 - 18 THR 33 ASP 90 -0.48775 - 19 LYS 34 PHE 89 -0.41830 - 20 HIS 35 THR 88 -0.44210 - 21 SER 36 VAL 87 -0.49056 - 22 PHE 39 ARG 219 -0.86994 - 23 ALA 42 ARG 80 -0.38914 - 24 GLU 43 ASN 45 -0.55068 - 25 GLU 43 PRO 79 -1.06030 - 26 ASP 44 ALA 78 -0.31071 - 27 SER 47 GLY 74 -0.40546 - 28 ALA 48 LEU 72 -0.42580 - 29 VAL 49 THR 223 -0.83481 - 30 SER 50 PHE 70 -0.63554 - 31 ILE 51 GLN 69 -0.74888 - 32 HIS 52 GLY 68 -0.64893 - 33 VAL 53 SER 66 -1.02260 - 34 LEU 54 LYS 65 -0.59773 - 35 ARG 60 ALA 62 -1.04855 - 36 ALA 61 ASP 63 -0.85714 - 37 ILE 85 ALA 101 -0.64470 - 38 PHE 89 HIS 98 -0.43490 - 39 ASP 90 LEU 97 -0.68005 - 40 ILE 91 GLY 95 -0.45932 - 41 ASP 92 ASP 94 -1.01163 - 42 ILE 96 ILE 114 -0.32386 - 43 LEU 97 THR 113 -0.50225 - 44 HIS 98 ILE 112 -0.54765 - 45 VAL 99 LYS 111 -0.47583 - 46 SER 100 GLU 109 -0.47606 - 47 ALA 101 LYS 108 -0.36401 - 48 LYS 102 GLY 107 -0.63351 - 49 ASP 103 ASN 105 -0.77446 - 50 LYS 115 SER 117 -0.99271 - 51 LEU 120 GLU 124 -0.48273 - 52 ASN 121 ASP 123 -1.27113 - 53 ASN 121 GLU 124 -0.91237 - 54 GLU 122 GLU 124 -2.31686 - 55 GLU 122 ILE 125 -0.49699 - 56 ASP 123 ILE 125 -0.70991 - 57 ASP 123 GLN 126 -0.30571 - 58 GLU 124 GLN 126 -1.04302 - 59 GLU 124 LYS 127 -0.57088 - 60 ILE 125 LYS 127 -1.84168 - 61 ILE 125 MET 128 -0.43916 - 62 GLN 126 MET 128 -1.59754 - 63 GLN 126 VAL 129 -0.84707 - 64 LYS 127 VAL 129 -1.30372 - 65 LYS 127 ARG 130 -0.52447 - 66 MET 128 ARG 130 -0.80346 - 67 MET 128 ASP 131 -0.45411 - 68 VAL 129 ASP 131 -1.04440 - 69 ASP 131 GLU 133 -1.07132 - 70 ASP 131 ALA 134 -0.39310 - 71 ALA 132 ALA 134 -0.86853 - 72 ALA 132 ASN 135 -0.84034 - 73 GLU 133 ASN 135 -2.55770 - 74 ASN 135 GLU 137 -0.95842 - 75 ASN 135 ALA 138 -0.40863 - 76 ALA 136 ALA 138 -1.11267 - 77 ALA 136 ASP 139 -0.61173 - 78 GLU 137 ASP 139 -2.86899 - 79 GLU 137 ARG 140 -0.83698 - 80 ALA 138 ARG 140 -1.23382 - 81 ALA 138 LYS 141 -0.63589 - 82 ASP 139 LYS 141 -1.21913 - 83 ARG 140 GLU 143 -0.35377 - 84 LYS 141 GLU 143 -1.33766 - 85 LYS 141 GLU 144 -0.43148 - 86 PHE 142 GLU 144 -0.91371 - 87 PHE 142 LEU 145 -0.44202 - 88 GLU 143 LEU 145 -2.17633 - 89 GLU 143 VAL 146 -0.48596 - 90 GLU 144 VAL 146 -0.66121 - 91 GLU 144 GLN 147 -0.35150 - 92 LEU 145 GLN 147 -1.14393 - 93 VAL 146 THR 148 -0.57171 - 94 VAL 146 ARG 149 -0.36028 - 95 GLN 147 ARG 149 -1.03556 - 96 GLN 147 ASN 150 -0.45539 - 97 THR 148 ASN 150 -0.97991 - 98 THR 148 GLN 151 -0.32450 - 99 ARG 149 GLN 151 -1.99194 -100 ARG 149 GLY 152 -0.61536 -101 ASN 150 GLY 152 -1.06858 -102 ASN 150 ASP 153 -0.33415 -103 GLN 151 ASP 153 -1.11661 -104 GLN 151 HIS 154 -0.54642 -105 GLY 152 HIS 154 -2.16804 -106 GLY 152 LEU 155 -0.78105 -107 ASP 153 LEU 155 -1.22635 -108 ASP 153 LEU 156 -0.53264 -109 HIS 154 LEU 156 -1.00996 -110 HIS 154 HIS 157 -0.47860 -111 LEU 155 HIS 157 -0.89291 -112 LEU 155 SER 158 -0.52133 -113 LEU 156 SER 158 -1.09085 -114 LEU 156 THR 159 -0.61101 -115 HIS 157 THR 159 -0.99069 -116 SER 158 LYS 161 -0.30896 -117 THR 159 LYS 161 -1.05328 -118 THR 159 GLN 162 -0.30765 -119 ARG 160 GLN 162 -0.54821 -120 LYS 161 VAL 163 -1.60665 -121 LYS 161 GLU 164 -0.31179 -122 VAL 163 GLU 165 -0.88411 -123 VAL 163 ALA 166 -0.44744 -124 GLU 164 ALA 166 -1.90732 -125 ALA 166 ASP 168 -1.08988 -126 ALA 166 LYS 169 -0.49552 -127 GLY 167 LYS 169 -0.74460 -128 PRO 171 ASP 173 -1.26250 -129 PRO 171 ASP 174 -0.63051 -130 ALA 172 ASP 174 -1.33101 -131 ALA 172 LYS 175 -0.44494 -132 ASP 173 LYS 175 -0.83787 -133 ASP 174 THR 176 -0.79521 -134 LYS 175 ALA 177 -0.77643 -135 LYS 175 ILE 178 -0.36418 -136 THR 176 ILE 178 -0.93211 -137 THR 176 GLU 179 -0.37972 -138 ALA 177 GLU 179 -0.97906 -139 ALA 177 SER 180 -0.59367 -140 ILE 178 SER 180 -1.58054 -141 ILE 178 ALA 181 -0.64821 -142 GLU 179 ALA 181 -0.98910 -143 GLU 179 LEU 182 -0.39879 -144 SER 180 LEU 182 -0.97932 -145 SER 180 THR 183 -0.38623 -146 ALA 181 THR 183 -1.06981 -147 ALA 181 ALA 184 -0.46801 -148 LEU 182 ALA 184 -1.15416 -149 LEU 182 LEU 185 -0.50687 -150 THR 183 LEU 185 -1.17249 -151 THR 183 GLU 186 -0.44474 -152 ALA 184 GLU 186 -1.16787 -153 ALA 184 THR 187 -0.52058 -154 LEU 185 THR 187 -1.20978 -155 LEU 185 ALA 188 -0.49362 -156 GLU 186 ALA 188 -1.01838 -157 GLU 186 LEU 189 -0.36347 -158 THR 187 LEU 189 -1.16092 -159 ALA 188 LYS 190 -0.82144 -160 ASP 193 ALA 195 -1.06261 -161 ASP 193 ALA 196 -0.40104 -162 LYS 194 ALA 196 -1.03652 -163 LYS 194 ILE 197 -0.58712 -164 ALA 195 ILE 197 -1.45338 -165 ALA 195 GLU 198 -0.81761 -166 ALA 196 GLU 198 -1.36021 -167 ALA 196 ALA 199 -0.34094 -168 ILE 197 ALA 199 -0.66296 -169 ILE 197 LYS 200 -0.30779 -170 GLU 198 LYS 200 -0.84541 -171 GLU 198 MET 201 -0.37110 -172 ALA 199 MET 201 -1.09762 -173 ALA 199 GLN 202 -0.58299 -174 LYS 200 GLN 202 -2.52518 -175 LYS 200 GLU 203 -0.70349 -176 MET 201 GLU 203 -1.12658 -177 MET 201 LEU 204 -0.46740 -178 GLN 202 LEU 204 -1.23637 -179 GLN 202 ALA 205 -0.57764 -180 GLU 203 ALA 205 -1.15135 -181 GLU 203 GLN 206 -0.37533 -182 LEU 204 GLN 206 -1.00485 -183 LEU 204 VAL 207 -0.43232 -184 ALA 205 VAL 207 -0.74252 -185 SER 208 LYS 210 -0.87883 -186 SER 208 LEU 211 -0.32224 -187 GLN 209 LEU 211 -0.72923 -188 GLN 209 MET 212 -0.33829 -189 LYS 210 MET 212 -1.30450 -190 LYS 210 GLU 213 -0.49556 -191 LEU 211 GLU 213 -1.22736 -192 LEU 211 ILE 214 -0.66131 -193 MET 212 ILE 214 -1.26034 -194 MET 212 ALA 215 -0.53606 -195 GLU 213 ALA 215 -0.86630 -Helix 1 121 132 -Helix 2 135 142 -Helix 3 145 160 -Helix 4 174 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 95 99 114 110 -antiparallel beta 8 99 102 109 106 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 96 100 115 111 - beta 100 103 110 107 - helix 122 133 - helix 136 143 - helix 146 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.448163303710508 1 - roznica 0.449016927954847 1 - roznica 0.449801877430882 1 - roznica 0.450516178700643 1 - roznica 0.451158057202204 1 - roznica 0.451725945533903 1 - roznica 0.452218490103910 1 - roznica 0.452634556198762 1 - roznica 0.452973231516382 1 -Velocities reset to random values, time 3.00 -Momenta zeroed out, time 3.00 - roznica 0.453204671671297 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 ILE 14 VAL 20 - 37 ILE 14 MET 21 - 38 ILE 14 ILE 51 - 39 ILE 14 HIS 52 - 40 GLU 15 GLY 18 - 41 GLU 15 GLY 19 - 42 GLU 15 VAL 20 - 43 GLU 15 MET 21 - 44 GLU 15 LEU 221 - 45 THR 16 GLY 18 - 46 THR 16 GLY 19 - 47 THR 16 LEU 220 - 48 THR 16 LEU 221 - 49 MET 17 GLY 19 - 50 GLY 19 LYS 59 - 51 GLY 19 ARG 60 - 52 GLY 19 ALA 61 - 53 VAL 20 ARG 58 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ALA 42 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 PRO 79 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 ALA 78 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 ASP 90 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 ASN 105 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 SER 106 LYS 108 -188 ILE 114 ALA 116 -189 ILE 114 SER 117 -190 LYS 115 SER 117 -191 ALA 116 SER 118 -192 LEU 120 GLU 122 -193 LEU 120 ASP 123 -194 LEU 120 GLU 124 -195 ASN 121 ASP 123 -196 ASN 121 GLU 124 -197 ASN 121 ILE 125 -198 GLU 122 GLU 124 -199 GLU 122 ILE 125 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 GLU 133 ALA 136 -225 ALA 134 ALA 136 -226 ASN 135 GLU 137 -227 ASN 135 ALA 138 -228 ALA 136 ALA 138 -229 ALA 136 ASP 139 -230 ALA 136 ARG 140 -231 GLU 137 ASP 139 -232 GLU 137 ARG 140 -233 GLU 137 LYS 141 -234 ALA 138 ARG 140 -235 ALA 138 LYS 141 -236 ASP 139 LYS 141 -237 ASP 139 PHE 142 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 ARG 140 GLU 144 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 143 GLN 147 -248 GLU 144 VAL 146 -249 GLU 144 GLN 147 -250 LEU 145 GLN 147 -251 LEU 145 THR 148 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 ASP 193 ILE 197 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 LYS 200 LEU 204 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -215.621598773488 - VDW energy between peptide-group centers: -345.217909996687 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.58591 - 2 VAL 7 ASN 28 -0.62725 - 3 VAL 7 THR 29 -0.67426 - 4 PRO 9 LYS 27 -0.40182 - 5 LEU 10 ALA 26 -0.48744 - 6 LEU 10 GLN 55 -0.50054 - 7 LEU 10 GLY 56 -0.30255 - 8 SER 11 ILE 25 -0.73778 - 9 SER 11 GLN 55 -0.96969 - 10 LEU 12 THR 23 -0.44107 - 11 LEU 12 LEU 24 -0.37586 - 12 LEU 12 LEU 54 -0.57720 - 13 GLY 13 THR 22 -0.32644 - 14 GLY 13 VAL 53 -0.51137 - 15 ILE 14 MET 21 -0.37844 - 16 GLU 15 GLY 19 -0.54816 - 17 GLU 15 VAL 20 -0.83293 - 18 THR 16 GLY 18 -1.69986 - 19 GLY 19 ARG 60 -0.63761 - 20 VAL 20 LYS 59 -0.48941 - 21 VAL 20 ARG 60 -0.66695 - 22 ALA 26 ASN 28 -0.55464 - 23 PRO 32 ILE 91 -0.37895 - 24 THR 33 ASP 90 -0.48708 - 25 LYS 34 THR 88 -0.31290 - 26 LYS 34 PHE 89 -0.41583 - 27 HIS 35 THR 88 -0.44197 - 28 SER 36 VAL 87 -0.49090 - 29 PHE 39 ARG 219 -0.86911 - 30 THR 41 ARG 80 -0.31112 - 31 ALA 42 ARG 80 -0.39596 - 32 GLU 43 ASN 45 -0.55938 - 33 GLU 43 PRO 79 -1.07990 - 34 ASP 44 ALA 78 -0.31116 - 35 SER 47 ASP 73 -0.32820 - 36 SER 47 GLY 74 -0.40990 - 37 ALA 48 LEU 72 -0.43913 - 38 VAL 49 THR 223 -0.83945 - 39 SER 50 PHE 70 -0.63661 - 40 ILE 51 GLN 69 -0.75583 - 41 HIS 52 GLY 68 -0.63149 - 42 VAL 53 SER 66 -0.99570 - 43 LEU 54 ASN 64 -0.35803 - 44 LEU 54 LYS 65 -0.59738 - 45 GLN 55 ASN 64 -0.30097 - 46 ARG 60 ALA 62 -1.05140 - 47 ALA 61 ASP 63 -0.85371 - 48 ILE 85 ALA 101 -0.62893 - 49 ILE 85 LYS 102 -0.34213 - 50 PHE 89 HIS 98 -0.43086 - 51 ASP 90 LEU 97 -0.67518 - 52 ILE 91 GLY 95 -0.45762 - 53 ILE 91 ILE 96 -0.43883 - 54 ASP 92 ASP 94 -1.00818 - 55 ILE 96 ILE 114 -0.32340 - 56 LEU 97 THR 113 -0.49960 - 57 HIS 98 ILE 112 -0.55159 - 58 VAL 99 LYS 111 -0.47739 - 59 SER 100 GLU 109 -0.46365 - 60 SER 100 GLN 110 -0.47459 - 61 ALA 101 LYS 108 -0.35903 - 62 LYS 102 GLY 107 -0.61719 - 63 LYS 102 LYS 108 -0.31630 - 64 ASP 103 ASN 105 -0.76065 - 65 LYS 115 SER 117 -0.99381 - 66 LEU 120 GLU 124 -0.48817 - 67 ASN 121 ASP 123 -1.27025 - 68 ASN 121 GLU 124 -0.92910 - 69 GLU 122 GLU 124 -2.39407 - 70 GLU 122 ILE 125 -0.49929 - 71 ASP 123 ILE 125 -0.70261 - 72 ASP 123 GLN 126 -0.30124 - 73 GLU 124 GLN 126 -1.00980 - 74 GLU 124 LYS 127 -0.57806 - 75 ILE 125 LYS 127 -1.91239 - 76 ILE 125 MET 128 -0.43982 - 77 GLN 126 MET 128 -1.64547 - 78 GLN 126 VAL 129 -0.86151 - 79 LYS 127 VAL 129 -1.25183 - 80 LYS 127 ARG 130 -0.51674 - 81 MET 128 ARG 130 -0.81329 - 82 MET 128 ASP 131 -0.45202 - 83 VAL 129 ASP 131 -1.02532 - 84 ASP 131 GLU 133 -1.05376 - 85 ASP 131 ALA 134 -0.38686 - 86 ALA 132 ALA 134 -0.84665 - 87 ALA 132 ASN 135 -0.85870 - 88 GLU 133 ASN 135 -2.69883 - 89 ASN 135 GLU 137 -0.94200 - 90 ASN 135 ALA 138 -0.40522 - 91 ALA 136 ALA 138 -1.09440 - 92 ALA 136 ASP 139 -0.60971 - 93 GLU 137 ASP 139 -2.90938 - 94 GLU 137 ARG 140 -0.84027 - 95 ALA 138 ARG 140 -1.23913 - 96 ALA 138 LYS 141 -0.64129 - 97 ASP 139 LYS 141 -1.20108 - 98 ARG 140 PHE 142 -0.50163 - 99 ARG 140 GLU 143 -0.35060 -100 LYS 141 GLU 143 -1.29280 -101 LYS 141 GLU 144 -0.43407 -102 PHE 142 GLU 144 -0.92504 -103 PHE 142 LEU 145 -0.44446 -104 GLU 143 LEU 145 -2.25327 -105 GLU 143 VAL 146 -0.48912 -106 GLU 144 VAL 146 -0.63999 -107 GLU 144 GLN 147 -0.34803 -108 LEU 145 GLN 147 -1.12863 -109 VAL 146 THR 148 -0.55161 -110 VAL 146 ARG 149 -0.34618 -111 GLN 147 ARG 149 -0.97716 -112 GLN 147 ASN 150 -0.45028 -113 THR 148 ASN 150 -0.97107 -114 THR 148 GLN 151 -0.32342 -115 ARG 149 GLN 151 -2.15565 -116 ARG 149 GLY 152 -0.64161 -117 ASN 150 GLY 152 -1.05777 -118 ASN 150 ASP 153 -0.32642 -119 GLN 151 ASP 153 -1.10312 -120 GLN 151 HIS 154 -0.53144 -121 GLY 152 HIS 154 -2.17565 -122 GLY 152 LEU 155 -0.77639 -123 ASP 153 LEU 155 -1.23496 -124 ASP 153 LEU 156 -0.53797 -125 HIS 154 LEU 156 -1.01452 -126 HIS 154 HIS 157 -0.48339 -127 LEU 155 HIS 157 -0.90319 -128 LEU 155 SER 158 -0.52175 -129 LEU 156 SER 158 -1.07988 -130 LEU 156 THR 159 -0.60610 -131 HIS 157 THR 159 -0.96869 -132 SER 158 LYS 161 -0.30425 -133 THR 159 LYS 161 -1.04451 -134 THR 159 GLN 162 -0.31047 -135 ARG 160 GLN 162 -0.54128 -136 LYS 161 VAL 163 -1.65439 -137 LYS 161 GLU 164 -0.30643 -138 VAL 163 GLU 165 -0.85197 -139 VAL 163 ALA 166 -0.44027 -140 GLU 164 ALA 166 -1.93203 -141 ALA 166 ASP 168 -1.10442 -142 ALA 166 LYS 169 -0.50566 -143 GLY 167 LYS 169 -0.75413 -144 PRO 171 ASP 173 -1.27828 -145 PRO 171 ASP 174 -0.63328 -146 ALA 172 ASP 174 -1.33177 -147 ALA 172 LYS 175 -0.44755 -148 ASP 173 LYS 175 -0.84589 -149 ASP 174 THR 176 -0.79524 -150 LYS 175 ALA 177 -0.77758 -151 LYS 175 ILE 178 -0.36435 -152 THR 176 ILE 178 -0.94508 -153 THR 176 GLU 179 -0.38102 -154 ALA 177 GLU 179 -0.97498 -155 ALA 177 SER 180 -0.59856 -156 ILE 178 SER 180 -1.61753 -157 ILE 178 ALA 181 -0.64810 -158 GLU 179 ALA 181 -0.98057 -159 GLU 179 LEU 182 -0.39759 -160 SER 180 LEU 182 -0.98233 -161 SER 180 THR 183 -0.38653 -162 ALA 181 THR 183 -1.08502 -163 ALA 181 ALA 184 -0.46669 -164 LEU 182 ALA 184 -1.15264 -165 LEU 182 LEU 185 -0.50533 -166 THR 183 LEU 185 -1.17496 -167 THR 183 GLU 186 -0.44810 -168 ALA 184 GLU 186 -1.19412 -169 ALA 184 THR 187 -0.52887 -170 LEU 185 THR 187 -1.21989 -171 LEU 185 ALA 188 -0.49750 -172 GLU 186 ALA 188 -1.02380 -173 GLU 186 LEU 189 -0.36256 -174 THR 187 LEU 189 -1.15391 -175 ALA 188 LYS 190 -0.81853 -176 ASP 193 ALA 195 -1.05915 -177 ASP 193 ALA 196 -0.40153 -178 LYS 194 ALA 196 -1.03995 -179 LYS 194 ILE 197 -0.58780 -180 ALA 195 ILE 197 -1.49319 -181 ALA 195 GLU 198 -0.83722 -182 ALA 196 GLU 198 -1.37279 -183 ALA 196 ALA 199 -0.34668 -184 ILE 197 ALA 199 -0.67566 -185 ILE 197 LYS 200 -0.30625 -186 GLU 198 LYS 200 -0.83547 -187 GLU 198 MET 201 -0.36475 -188 ALA 199 MET 201 -1.08703 -189 ALA 199 GLN 202 -0.57318 -190 LYS 200 GLN 202 -2.57187 -191 LYS 200 GLU 203 -0.71216 -192 MET 201 GLU 203 -1.15201 -193 MET 201 LEU 204 -0.47417 -194 GLN 202 LEU 204 -1.25269 -195 GLN 202 ALA 205 -0.57836 -196 GLU 203 ALA 205 -1.15094 -197 GLU 203 GLN 206 -0.37756 -198 LEU 204 GLN 206 -1.01919 -199 LEU 204 VAL 207 -0.43288 -200 ALA 205 VAL 207 -0.74770 -201 SER 208 LYS 210 -0.88556 -202 SER 208 LEU 211 -0.32335 -203 GLN 209 LEU 211 -0.73613 -204 GLN 209 MET 212 -0.33671 -205 LYS 210 MET 212 -1.28887 -206 LYS 210 GLU 213 -0.49348 -207 LEU 211 GLU 213 -1.23236 -208 LEU 211 ILE 214 -0.66632 -209 MET 212 ILE 214 -1.27333 -210 MET 212 ALA 215 -0.54008 -211 GLU 213 ALA 215 -0.86608 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.58591 - 2 VAL 7 THR 29 -0.67426 - 3 PRO 9 LYS 27 -0.40182 - 4 LEU 10 ALA 26 -0.48744 - 5 LEU 10 GLY 56 -0.30255 - 6 SER 11 ILE 25 -0.73778 - 7 SER 11 GLN 55 -0.96969 - 8 LEU 12 THR 23 -0.44107 - 9 LEU 12 LEU 54 -0.57720 - 10 GLY 13 THR 22 -0.32644 - 11 GLY 13 VAL 53 -0.51137 - 12 ILE 14 MET 21 -0.37844 - 13 GLU 15 VAL 20 -0.83293 - 14 THR 16 GLY 18 -1.69986 - 15 VAL 20 ARG 60 -0.66695 - 16 ALA 26 ASN 28 -0.55464 - 17 PRO 32 ILE 91 -0.37895 - 18 THR 33 ASP 90 -0.48708 - 19 LYS 34 PHE 89 -0.41583 - 20 HIS 35 THR 88 -0.44197 - 21 SER 36 VAL 87 -0.49090 - 22 PHE 39 ARG 219 -0.86911 - 23 ALA 42 ARG 80 -0.39596 - 24 GLU 43 ASN 45 -0.55938 - 25 GLU 43 PRO 79 -1.07990 - 26 ASP 44 ALA 78 -0.31116 - 27 SER 47 GLY 74 -0.40990 - 28 ALA 48 LEU 72 -0.43913 - 29 VAL 49 THR 223 -0.83945 - 30 SER 50 PHE 70 -0.63661 - 31 ILE 51 GLN 69 -0.75583 - 32 HIS 52 GLY 68 -0.63149 - 33 VAL 53 SER 66 -0.99570 - 34 LEU 54 LYS 65 -0.59738 - 35 GLN 55 ASN 64 -0.30097 - 36 ARG 60 ALA 62 -1.05140 - 37 ALA 61 ASP 63 -0.85371 - 38 ILE 85 ALA 101 -0.62893 - 39 PHE 89 HIS 98 -0.43086 - 40 ASP 90 LEU 97 -0.67518 - 41 ILE 91 GLY 95 -0.45762 - 42 ASP 92 ASP 94 -1.00818 - 43 ILE 96 ILE 114 -0.32340 - 44 LEU 97 THR 113 -0.49960 - 45 HIS 98 ILE 112 -0.55159 - 46 VAL 99 LYS 111 -0.47739 - 47 SER 100 GLN 110 -0.47459 - 48 ALA 101 LYS 108 -0.35903 - 49 LYS 102 GLY 107 -0.61719 - 50 ASP 103 ASN 105 -0.76065 - 51 LYS 115 SER 117 -0.99381 - 52 LEU 120 GLU 124 -0.48817 - 53 ASN 121 ASP 123 -1.27025 - 54 ASN 121 GLU 124 -0.92910 - 55 GLU 122 GLU 124 -2.39407 - 56 GLU 122 ILE 125 -0.49929 - 57 ASP 123 ILE 125 -0.70261 - 58 ASP 123 GLN 126 -0.30124 - 59 GLU 124 GLN 126 -1.00980 - 60 GLU 124 LYS 127 -0.57806 - 61 ILE 125 LYS 127 -1.91239 - 62 ILE 125 MET 128 -0.43982 - 63 GLN 126 MET 128 -1.64547 - 64 GLN 126 VAL 129 -0.86151 - 65 LYS 127 VAL 129 -1.25183 - 66 LYS 127 ARG 130 -0.51674 - 67 MET 128 ARG 130 -0.81329 - 68 MET 128 ASP 131 -0.45202 - 69 VAL 129 ASP 131 -1.02532 - 70 ASP 131 GLU 133 -1.05376 - 71 ASP 131 ALA 134 -0.38686 - 72 ALA 132 ALA 134 -0.84665 - 73 ALA 132 ASN 135 -0.85870 - 74 GLU 133 ASN 135 -2.69883 - 75 ASN 135 GLU 137 -0.94200 - 76 ASN 135 ALA 138 -0.40522 - 77 ALA 136 ALA 138 -1.09440 - 78 ALA 136 ASP 139 -0.60971 - 79 GLU 137 ASP 139 -2.90938 - 80 GLU 137 ARG 140 -0.84027 - 81 ALA 138 ARG 140 -1.23913 - 82 ALA 138 LYS 141 -0.64129 - 83 ASP 139 LYS 141 -1.20108 - 84 ARG 140 PHE 142 -0.50163 - 85 ARG 140 GLU 143 -0.35060 - 86 LYS 141 GLU 143 -1.29280 - 87 LYS 141 GLU 144 -0.43407 - 88 PHE 142 GLU 144 -0.92504 - 89 PHE 142 LEU 145 -0.44446 - 90 GLU 143 LEU 145 -2.25327 - 91 GLU 143 VAL 146 -0.48912 - 92 GLU 144 VAL 146 -0.63999 - 93 GLU 144 GLN 147 -0.34803 - 94 LEU 145 GLN 147 -1.12863 - 95 VAL 146 THR 148 -0.55161 - 96 VAL 146 ARG 149 -0.34618 - 97 GLN 147 ARG 149 -0.97716 - 98 GLN 147 ASN 150 -0.45028 - 99 THR 148 ASN 150 -0.97107 -100 THR 148 GLN 151 -0.32342 -101 ARG 149 GLN 151 -2.15565 -102 ARG 149 GLY 152 -0.64161 -103 ASN 150 GLY 152 -1.05777 -104 ASN 150 ASP 153 -0.32642 -105 GLN 151 ASP 153 -1.10312 -106 GLN 151 HIS 154 -0.53144 -107 GLY 152 HIS 154 -2.17565 -108 GLY 152 LEU 155 -0.77639 -109 ASP 153 LEU 155 -1.23496 -110 ASP 153 LEU 156 -0.53797 -111 HIS 154 LEU 156 -1.01452 -112 HIS 154 HIS 157 -0.48339 -113 LEU 155 HIS 157 -0.90319 -114 LEU 155 SER 158 -0.52175 -115 LEU 156 SER 158 -1.07988 -116 LEU 156 THR 159 -0.60610 -117 HIS 157 THR 159 -0.96869 -118 SER 158 LYS 161 -0.30425 -119 THR 159 LYS 161 -1.04451 -120 THR 159 GLN 162 -0.31047 -121 ARG 160 GLN 162 -0.54128 -122 LYS 161 VAL 163 -1.65439 -123 LYS 161 GLU 164 -0.30643 -124 VAL 163 GLU 165 -0.85197 -125 VAL 163 ALA 166 -0.44027 -126 GLU 164 ALA 166 -1.93203 -127 ALA 166 ASP 168 -1.10442 -128 ALA 166 LYS 169 -0.50566 -129 GLY 167 LYS 169 -0.75413 -130 PRO 171 ASP 173 -1.27828 -131 PRO 171 ASP 174 -0.63328 -132 ALA 172 ASP 174 -1.33177 -133 ALA 172 LYS 175 -0.44755 -134 ASP 173 LYS 175 -0.84589 -135 ASP 174 THR 176 -0.79524 -136 LYS 175 ALA 177 -0.77758 -137 LYS 175 ILE 178 -0.36435 -138 THR 176 ILE 178 -0.94508 -139 THR 176 GLU 179 -0.38102 -140 ALA 177 GLU 179 -0.97498 -141 ALA 177 SER 180 -0.59856 -142 ILE 178 SER 180 -1.61753 -143 ILE 178 ALA 181 -0.64810 -144 GLU 179 ALA 181 -0.98057 -145 GLU 179 LEU 182 -0.39759 -146 SER 180 LEU 182 -0.98233 -147 SER 180 THR 183 -0.38653 -148 ALA 181 THR 183 -1.08502 -149 ALA 181 ALA 184 -0.46669 -150 LEU 182 ALA 184 -1.15264 -151 LEU 182 LEU 185 -0.50533 -152 THR 183 LEU 185 -1.17496 -153 THR 183 GLU 186 -0.44810 -154 ALA 184 GLU 186 -1.19412 -155 ALA 184 THR 187 -0.52887 -156 LEU 185 THR 187 -1.21989 -157 LEU 185 ALA 188 -0.49750 -158 GLU 186 ALA 188 -1.02380 -159 GLU 186 LEU 189 -0.36256 -160 THR 187 LEU 189 -1.15391 -161 ALA 188 LYS 190 -0.81853 -162 ASP 193 ALA 195 -1.05915 -163 ASP 193 ALA 196 -0.40153 -164 LYS 194 ALA 196 -1.03995 -165 LYS 194 ILE 197 -0.58780 -166 ALA 195 ILE 197 -1.49319 -167 ALA 195 GLU 198 -0.83722 -168 ALA 196 GLU 198 -1.37279 -169 ALA 196 ALA 199 -0.34668 -170 ILE 197 ALA 199 -0.67566 -171 ILE 197 LYS 200 -0.30625 -172 GLU 198 LYS 200 -0.83547 -173 GLU 198 MET 201 -0.36475 -174 ALA 199 MET 201 -1.08703 -175 ALA 199 GLN 202 -0.57318 -176 LYS 200 GLN 202 -2.57187 -177 LYS 200 GLU 203 -0.71216 -178 MET 201 GLU 203 -1.15201 -179 MET 201 LEU 204 -0.47417 -180 GLN 202 LEU 204 -1.25269 -181 GLN 202 ALA 205 -0.57836 -182 GLU 203 ALA 205 -1.15094 -183 GLU 203 GLN 206 -0.37756 -184 LEU 204 GLN 206 -1.01919 -185 LEU 204 VAL 207 -0.43288 -186 ALA 205 VAL 207 -0.74770 -187 SER 208 LYS 210 -0.88556 -188 SER 208 LEU 211 -0.32335 -189 GLN 209 LEU 211 -0.73613 -190 GLN 209 MET 212 -0.33671 -191 LYS 210 MET 212 -1.28887 -192 LYS 210 GLU 213 -0.49348 -193 LEU 211 GLU 213 -1.23236 -194 LEU 211 ILE 214 -0.66632 -195 MET 212 ILE 214 -1.27333 -196 MET 212 ALA 215 -0.54008 -197 GLU 213 ALA 215 -0.86608 -Helix 1 121 132 -Helix 2 135 142 -Helix 3 145 160 -Helix 4 174 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 52 55 66 63 -antiparallel beta 8 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 143 - helix 146 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.453090716674086 1 - roznica 0.452889813312338 1 - roznica 0.452602645412762 1 - roznica 0.452230289571796 1 - roznica 0.451774191792607 1 - roznica 0.451236128138099 1 - roznica 0.450618164014256 1 - roznica 0.449922617960326 1 - roznica 0.449152030373184 1 - roznica 0.448309135868231 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 ARG 58 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 PRO 79 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 ALA 78 - 95 GLU 43 PRO 79 - 96 GLU 43 ARG 80 - 97 ASP 44 GLN 46 - 98 ASP 44 PRO 77 - 99 ASP 44 ALA 78 -100 ASP 44 PRO 79 -101 ASN 45 SER 47 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 ASP 90 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 ASN 105 -181 LYS 102 SER 106 -182 LYS 102 GLY 107 -183 LYS 102 LYS 108 -184 ASP 103 ASN 105 -185 ASP 103 SER 106 -186 LYS 104 SER 106 -187 ASN 105 GLY 107 -188 SER 106 LYS 108 -189 ILE 114 ALA 116 -190 ILE 114 SER 117 -191 LYS 115 SER 117 -192 ALA 116 SER 118 -193 LEU 120 GLU 122 -194 LEU 120 ASP 123 -195 LEU 120 GLU 124 -196 ASN 121 ASP 123 -197 ASN 121 GLU 124 -198 ASN 121 ILE 125 -199 GLU 122 GLU 124 -200 GLU 122 ILE 125 -201 ASP 123 ILE 125 -202 ASP 123 GLN 126 -203 GLU 124 GLN 126 -204 GLU 124 LYS 127 -205 ILE 125 LYS 127 -206 ILE 125 MET 128 -207 GLN 126 MET 128 -208 GLN 126 VAL 129 -209 GLN 126 ARG 130 -210 LYS 127 VAL 129 -211 LYS 127 ARG 130 -212 LYS 127 ASP 131 -213 MET 128 ARG 130 -214 MET 128 ASP 131 -215 VAL 129 ASP 131 -216 VAL 129 ALA 132 -217 ARG 130 ALA 132 -218 ARG 130 GLU 133 -219 ASP 131 GLU 133 -220 ASP 131 ALA 134 -221 ASP 131 ASN 135 -222 ALA 132 ALA 134 -223 ALA 132 ASN 135 -224 GLU 133 ASN 135 -225 GLU 133 ALA 136 -226 ALA 134 ALA 136 -227 ASN 135 GLU 137 -228 ASN 135 ALA 138 -229 ALA 136 ALA 138 -230 ALA 136 ASP 139 -231 ALA 136 ARG 140 -232 GLU 137 ASP 139 -233 GLU 137 ARG 140 -234 GLU 137 LYS 141 -235 ALA 138 ARG 140 -236 ALA 138 LYS 141 -237 ASP 139 LYS 141 -238 ASP 139 PHE 142 -239 ARG 140 PHE 142 -240 ARG 140 GLU 143 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 143 GLN 147 -248 GLU 144 VAL 146 -249 GLU 144 GLN 147 -250 LEU 145 GLN 147 -251 LEU 145 THR 148 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 ASP 193 ILE 197 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 LYS 200 LEU 204 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -215.364835520177 - VDW energy between peptide-group centers: -348.806487983366 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.59299 - 2 VAL 7 ASN 28 -0.63244 - 3 VAL 7 THR 29 -0.67426 - 4 PRO 9 LYS 27 -0.40189 - 5 LEU 10 ALA 26 -0.48483 - 6 LEU 10 GLN 55 -0.50377 - 7 LEU 10 GLY 56 -0.30292 - 8 SER 11 ILE 25 -0.73017 - 9 SER 11 GLN 55 -0.97131 - 10 LEU 12 THR 23 -0.44193 - 11 LEU 12 LEU 24 -0.37804 - 12 LEU 12 LEU 54 -0.58116 - 13 GLY 13 THR 22 -0.33002 - 14 GLY 13 VAL 53 -0.51023 - 15 ILE 14 MET 21 -0.37805 - 16 GLU 15 GLY 19 -0.54899 - 17 GLU 15 VAL 20 -0.83943 - 18 THR 16 GLY 18 -1.70213 - 19 GLY 19 ARG 60 -0.64117 - 20 VAL 20 LYS 59 -0.48834 - 21 VAL 20 ARG 60 -0.66903 - 22 ALA 26 ASN 28 -0.55910 - 23 PRO 32 ILE 91 -0.37506 - 24 THR 33 ASP 90 -0.48836 - 25 LYS 34 THR 88 -0.31500 - 26 LYS 34 PHE 89 -0.41848 - 27 HIS 35 THR 88 -0.44093 - 28 SER 36 VAL 87 -0.48966 - 29 PHE 39 ARG 219 -0.87956 - 30 THR 41 ARG 80 -0.31140 - 31 ALA 42 ARG 80 -0.38963 - 32 GLU 43 ASN 45 -0.56342 - 33 GLU 43 PRO 79 -1.06065 - 34 ASP 44 ALA 78 -0.31178 - 35 SER 47 ASP 73 -0.32658 - 36 SER 47 GLY 74 -0.40852 - 37 ALA 48 LEU 72 -0.43811 - 38 VAL 49 THR 223 -0.83563 - 39 SER 50 PHE 70 -0.63659 - 40 ILE 51 GLN 69 -0.75541 - 41 HIS 52 GLY 68 -0.63212 - 42 VAL 53 SER 66 -0.99852 - 43 LEU 54 ASN 64 -0.35857 - 44 LEU 54 LYS 65 -0.60138 - 45 GLN 55 ASN 64 -0.30101 - 46 ARG 60 ALA 62 -1.05238 - 47 ALA 61 ASP 63 -0.85862 - 48 ILE 85 ALA 101 -0.62298 - 49 ILE 85 LYS 102 -0.34200 - 50 PHE 89 HIS 98 -0.43173 - 51 ASP 90 LEU 97 -0.67450 - 52 ILE 91 GLY 95 -0.46150 - 53 ILE 91 ILE 96 -0.43888 - 54 ASP 92 ASP 94 -1.01085 - 55 ILE 96 ILE 114 -0.32567 - 56 LEU 97 THR 113 -0.49938 - 57 HIS 98 ILE 112 -0.55434 - 58 VAL 99 LYS 111 -0.47900 - 59 SER 100 GLU 109 -0.46042 - 60 SER 100 GLN 110 -0.47942 - 61 ALA 101 LYS 108 -0.35643 - 62 LYS 102 GLY 107 -0.61783 - 63 LYS 102 LYS 108 -0.31739 - 64 ASP 103 ASN 105 -0.74673 - 65 LYS 115 SER 117 -0.98551 - 66 LEU 120 GLU 124 -0.48274 - 67 ASN 121 ASP 123 -1.24079 - 68 ASN 121 GLU 124 -0.90167 - 69 GLU 122 GLU 124 -2.32048 - 70 GLU 122 ILE 125 -0.49747 - 71 ASP 123 ILE 125 -0.71162 - 72 ASP 123 GLN 126 -0.30669 - 73 GLU 124 GLN 126 -1.03396 - 74 GLU 124 LYS 127 -0.58103 - 75 ILE 125 LYS 127 -1.89122 - 76 ILE 125 MET 128 -0.44168 - 77 GLN 126 MET 128 -1.63884 - 78 GLN 126 VAL 129 -0.85222 - 79 LYS 127 VAL 129 -1.26636 - 80 LYS 127 ARG 130 -0.51999 - 81 MET 128 ARG 130 -0.82116 - 82 MET 128 ASP 131 -0.45183 - 83 VAL 129 ASP 131 -1.02736 - 84 ASP 131 GLU 133 -1.07881 - 85 ASP 131 ALA 134 -0.39293 - 86 ALA 132 ALA 134 -0.86357 - 87 ALA 132 ASN 135 -0.85303 - 88 GLU 133 ASN 135 -2.63062 - 89 ASN 135 GLU 137 -0.94271 - 90 ASN 135 ALA 138 -0.40724 - 91 ALA 136 ALA 138 -1.10268 - 92 ALA 136 ASP 139 -0.61463 - 93 GLU 137 ASP 139 -2.84787 - 94 GLU 137 ARG 140 -0.83886 - 95 ALA 138 ARG 140 -1.25545 - 96 ALA 138 LYS 141 -0.64267 - 97 ASP 139 LYS 141 -1.19518 - 98 ARG 140 PHE 142 -0.50489 - 99 ARG 140 GLU 143 -0.35422 -100 LYS 141 GLU 143 -1.30711 -101 LYS 141 GLU 144 -0.43279 -102 PHE 142 GLU 144 -0.92063 -103 PHE 142 LEU 145 -0.44431 -104 GLU 143 LEU 145 -2.19782 -105 GLU 143 VAL 146 -0.48553 -106 GLU 144 VAL 146 -0.64668 -107 GLU 144 GLN 147 -0.34916 -108 LEU 145 GLN 147 -1.12608 -109 VAL 146 THR 148 -0.55917 -110 VAL 146 ARG 149 -0.35037 -111 GLN 147 ARG 149 -0.98843 -112 GLN 147 ASN 150 -0.45138 -113 THR 148 ASN 150 -0.97445 -114 THR 148 GLN 151 -0.32495 -115 ARG 149 GLN 151 -2.13206 -116 ARG 149 GLY 152 -0.64177 -117 ASN 150 GLY 152 -1.06884 -118 ASN 150 ASP 153 -0.32908 -119 GLN 151 ASP 153 -1.10470 -120 GLN 151 HIS 154 -0.53350 -121 GLY 152 HIS 154 -2.14216 -122 GLY 152 LEU 155 -0.77250 -123 ASP 153 LEU 155 -1.22940 -124 ASP 153 LEU 156 -0.53335 -125 HIS 154 LEU 156 -1.00854 -126 HIS 154 HIS 157 -0.48600 -127 LEU 155 HIS 157 -0.90936 -128 LEU 155 SER 158 -0.52369 -129 LEU 156 SER 158 -1.07660 -130 LEU 156 THR 159 -0.60397 -131 HIS 157 THR 159 -0.97475 -132 SER 158 LYS 161 -0.30629 -133 THR 159 LYS 161 -1.05531 -134 THR 159 GLN 162 -0.31054 -135 ARG 160 GLN 162 -0.54299 -136 LYS 161 VAL 163 -1.61140 -137 LYS 161 GLU 164 -0.30810 -138 VAL 163 GLU 165 -0.86701 -139 VAL 163 ALA 166 -0.44406 -140 GLU 164 ALA 166 -1.93455 -141 ALA 166 ASP 168 -1.08500 -142 ALA 166 LYS 169 -0.49922 -143 GLY 167 LYS 169 -0.74902 -144 PRO 171 ASP 173 -1.27621 -145 PRO 171 ASP 174 -0.63079 -146 ALA 172 ASP 174 -1.32552 -147 ALA 172 LYS 175 -0.44893 -148 ASP 173 LYS 175 -0.85167 -149 ASP 174 THR 176 -0.79721 -150 LYS 175 ALA 177 -0.77139 -151 LYS 175 ILE 178 -0.36436 -152 THR 176 ILE 178 -0.94874 -153 THR 176 GLU 179 -0.38340 -154 ALA 177 GLU 179 -0.98048 -155 ALA 177 SER 180 -0.59908 -156 ILE 178 SER 180 -1.60719 -157 ILE 178 ALA 181 -0.64901 -158 GLU 179 ALA 181 -0.98156 -159 GLU 179 LEU 182 -0.39741 -160 SER 180 LEU 182 -0.98545 -161 SER 180 THR 183 -0.38613 -162 ALA 181 THR 183 -1.07849 -163 ALA 181 ALA 184 -0.46464 -164 LEU 182 ALA 184 -1.15193 -165 LEU 182 LEU 185 -0.50447 -166 THR 183 LEU 185 -1.17570 -167 THR 183 GLU 186 -0.44649 -168 ALA 184 GLU 186 -1.18326 -169 ALA 184 THR 187 -0.53145 -170 LEU 185 THR 187 -1.22793 -171 LEU 185 ALA 188 -0.49841 -172 GLU 186 ALA 188 -1.02341 -173 GLU 186 LEU 189 -0.36107 -174 THR 187 LEU 189 -1.15003 -175 ALA 188 LYS 190 -0.81034 -176 ASP 193 ALA 195 -1.06407 -177 ASP 193 ALA 196 -0.40243 -178 LYS 194 ALA 196 -1.03779 -179 LYS 194 ILE 197 -0.58881 -180 ALA 195 ILE 197 -1.49747 -181 ALA 195 GLU 198 -0.83906 -182 ALA 196 GLU 198 -1.37427 -183 ALA 196 ALA 199 -0.34668 -184 ILE 197 ALA 199 -0.67404 -185 ILE 197 LYS 200 -0.30790 -186 GLU 198 LYS 200 -0.84543 -187 GLU 198 MET 201 -0.36407 -188 ALA 199 MET 201 -1.07100 -189 ALA 199 GLN 202 -0.56809 -190 LYS 200 GLN 202 -2.52593 -191 LYS 200 GLU 203 -0.70693 -192 MET 201 GLU 203 -1.15033 -193 MET 201 LEU 204 -0.47477 -194 GLN 202 LEU 204 -1.24836 -195 GLN 202 ALA 205 -0.58371 -196 GLU 203 ALA 205 -1.16062 -197 GLU 203 GLN 206 -0.38105 -198 LEU 204 GLN 206 -1.01711 -199 LEU 204 VAL 207 -0.43247 -200 ALA 205 VAL 207 -0.74366 -201 SER 208 LYS 210 -0.88939 -202 SER 208 LEU 211 -0.32577 -203 GLN 209 LEU 211 -0.74329 -204 GLN 209 MET 212 -0.33678 -205 LYS 210 MET 212 -1.29207 -206 LYS 210 GLU 213 -0.49287 -207 LEU 211 GLU 213 -1.22880 -208 LEU 211 ILE 214 -0.66232 -209 MET 212 ILE 214 -1.27792 -210 MET 212 ALA 215 -0.54053 -211 GLU 213 ALA 215 -0.86811 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.59299 - 2 VAL 7 THR 29 -0.67426 - 3 PRO 9 LYS 27 -0.40189 - 4 LEU 10 ALA 26 -0.48483 - 5 LEU 10 GLY 56 -0.30292 - 6 SER 11 ILE 25 -0.73017 - 7 SER 11 GLN 55 -0.97131 - 8 LEU 12 THR 23 -0.44193 - 9 LEU 12 LEU 54 -0.58116 - 10 GLY 13 THR 22 -0.33002 - 11 GLY 13 VAL 53 -0.51023 - 12 ILE 14 MET 21 -0.37805 - 13 GLU 15 VAL 20 -0.83943 - 14 THR 16 GLY 18 -1.70213 - 15 VAL 20 ARG 60 -0.66903 - 16 ALA 26 ASN 28 -0.55910 - 17 PRO 32 ILE 91 -0.37506 - 18 THR 33 ASP 90 -0.48836 - 19 LYS 34 PHE 89 -0.41848 - 20 HIS 35 THR 88 -0.44093 - 21 SER 36 VAL 87 -0.48966 - 22 PHE 39 ARG 219 -0.87956 - 23 ALA 42 ARG 80 -0.38963 - 24 GLU 43 ASN 45 -0.56342 - 25 GLU 43 PRO 79 -1.06065 - 26 ASP 44 ALA 78 -0.31178 - 27 SER 47 GLY 74 -0.40852 - 28 ALA 48 LEU 72 -0.43811 - 29 VAL 49 THR 223 -0.83563 - 30 SER 50 PHE 70 -0.63659 - 31 ILE 51 GLN 69 -0.75541 - 32 HIS 52 GLY 68 -0.63212 - 33 VAL 53 SER 66 -0.99852 - 34 LEU 54 LYS 65 -0.60138 - 35 GLN 55 ASN 64 -0.30101 - 36 ARG 60 ALA 62 -1.05238 - 37 ALA 61 ASP 63 -0.85862 - 38 ILE 85 ALA 101 -0.62298 - 39 PHE 89 HIS 98 -0.43173 - 40 ASP 90 LEU 97 -0.67450 - 41 ILE 91 GLY 95 -0.46150 - 42 ASP 92 ASP 94 -1.01085 - 43 ILE 96 ILE 114 -0.32567 - 44 LEU 97 THR 113 -0.49938 - 45 HIS 98 ILE 112 -0.55434 - 46 VAL 99 LYS 111 -0.47900 - 47 SER 100 GLN 110 -0.47942 - 48 ALA 101 LYS 108 -0.35643 - 49 LYS 102 GLY 107 -0.61783 - 50 ASP 103 ASN 105 -0.74673 - 51 LYS 115 SER 117 -0.98551 - 52 LEU 120 GLU 124 -0.48274 - 53 ASN 121 ASP 123 -1.24079 - 54 ASN 121 GLU 124 -0.90167 - 55 GLU 122 GLU 124 -2.32048 - 56 GLU 122 ILE 125 -0.49747 - 57 ASP 123 ILE 125 -0.71162 - 58 ASP 123 GLN 126 -0.30669 - 59 GLU 124 GLN 126 -1.03396 - 60 GLU 124 LYS 127 -0.58103 - 61 ILE 125 LYS 127 -1.89122 - 62 ILE 125 MET 128 -0.44168 - 63 GLN 126 MET 128 -1.63884 - 64 GLN 126 VAL 129 -0.85222 - 65 LYS 127 VAL 129 -1.26636 - 66 LYS 127 ARG 130 -0.51999 - 67 MET 128 ARG 130 -0.82116 - 68 MET 128 ASP 131 -0.45183 - 69 VAL 129 ASP 131 -1.02736 - 70 ASP 131 GLU 133 -1.07881 - 71 ASP 131 ALA 134 -0.39293 - 72 ALA 132 ALA 134 -0.86357 - 73 ALA 132 ASN 135 -0.85303 - 74 GLU 133 ASN 135 -2.63062 - 75 ASN 135 GLU 137 -0.94271 - 76 ASN 135 ALA 138 -0.40724 - 77 ALA 136 ALA 138 -1.10268 - 78 ALA 136 ASP 139 -0.61463 - 79 GLU 137 ASP 139 -2.84787 - 80 GLU 137 ARG 140 -0.83886 - 81 ALA 138 ARG 140 -1.25545 - 82 ALA 138 LYS 141 -0.64267 - 83 ASP 139 LYS 141 -1.19518 - 84 ARG 140 PHE 142 -0.50489 - 85 ARG 140 GLU 143 -0.35422 - 86 LYS 141 GLU 143 -1.30711 - 87 LYS 141 GLU 144 -0.43279 - 88 PHE 142 GLU 144 -0.92063 - 89 PHE 142 LEU 145 -0.44431 - 90 GLU 143 LEU 145 -2.19782 - 91 GLU 143 VAL 146 -0.48553 - 92 GLU 144 VAL 146 -0.64668 - 93 GLU 144 GLN 147 -0.34916 - 94 LEU 145 GLN 147 -1.12608 - 95 VAL 146 THR 148 -0.55917 - 96 VAL 146 ARG 149 -0.35037 - 97 GLN 147 ARG 149 -0.98843 - 98 GLN 147 ASN 150 -0.45138 - 99 THR 148 ASN 150 -0.97445 -100 THR 148 GLN 151 -0.32495 -101 ARG 149 GLN 151 -2.13206 -102 ARG 149 GLY 152 -0.64177 -103 ASN 150 GLY 152 -1.06884 -104 ASN 150 ASP 153 -0.32908 -105 GLN 151 ASP 153 -1.10470 -106 GLN 151 HIS 154 -0.53350 -107 GLY 152 HIS 154 -2.14216 -108 GLY 152 LEU 155 -0.77250 -109 ASP 153 LEU 155 -1.22940 -110 ASP 153 LEU 156 -0.53335 -111 HIS 154 LEU 156 -1.00854 -112 HIS 154 HIS 157 -0.48600 -113 LEU 155 HIS 157 -0.90936 -114 LEU 155 SER 158 -0.52369 -115 LEU 156 SER 158 -1.07660 -116 LEU 156 THR 159 -0.60397 -117 HIS 157 THR 159 -0.97475 -118 SER 158 LYS 161 -0.30629 -119 THR 159 LYS 161 -1.05531 -120 THR 159 GLN 162 -0.31054 -121 ARG 160 GLN 162 -0.54299 -122 LYS 161 VAL 163 -1.61140 -123 LYS 161 GLU 164 -0.30810 -124 VAL 163 GLU 165 -0.86701 -125 VAL 163 ALA 166 -0.44406 -126 GLU 164 ALA 166 -1.93455 -127 ALA 166 ASP 168 -1.08500 -128 ALA 166 LYS 169 -0.49922 -129 GLY 167 LYS 169 -0.74902 -130 PRO 171 ASP 173 -1.27621 -131 PRO 171 ASP 174 -0.63079 -132 ALA 172 ASP 174 -1.32552 -133 ALA 172 LYS 175 -0.44893 -134 ASP 173 LYS 175 -0.85167 -135 ASP 174 THR 176 -0.79721 -136 LYS 175 ALA 177 -0.77139 -137 LYS 175 ILE 178 -0.36436 -138 THR 176 ILE 178 -0.94874 -139 THR 176 GLU 179 -0.38340 -140 ALA 177 GLU 179 -0.98048 -141 ALA 177 SER 180 -0.59908 -142 ILE 178 SER 180 -1.60719 -143 ILE 178 ALA 181 -0.64901 -144 GLU 179 ALA 181 -0.98156 -145 GLU 179 LEU 182 -0.39741 -146 SER 180 LEU 182 -0.98545 -147 SER 180 THR 183 -0.38613 -148 ALA 181 THR 183 -1.07849 -149 ALA 181 ALA 184 -0.46464 -150 LEU 182 ALA 184 -1.15193 -151 LEU 182 LEU 185 -0.50447 -152 THR 183 LEU 185 -1.17570 -153 THR 183 GLU 186 -0.44649 -154 ALA 184 GLU 186 -1.18326 -155 ALA 184 THR 187 -0.53145 -156 LEU 185 THR 187 -1.22793 -157 LEU 185 ALA 188 -0.49841 -158 GLU 186 ALA 188 -1.02341 -159 GLU 186 LEU 189 -0.36107 -160 THR 187 LEU 189 -1.15003 -161 ALA 188 LYS 190 -0.81034 -162 ASP 193 ALA 195 -1.06407 -163 ASP 193 ALA 196 -0.40243 -164 LYS 194 ALA 196 -1.03779 -165 LYS 194 ILE 197 -0.58881 -166 ALA 195 ILE 197 -1.49747 -167 ALA 195 GLU 198 -0.83906 -168 ALA 196 GLU 198 -1.37427 -169 ALA 196 ALA 199 -0.34668 -170 ILE 197 ALA 199 -0.67404 -171 ILE 197 LYS 200 -0.30790 -172 GLU 198 LYS 200 -0.84543 -173 GLU 198 MET 201 -0.36407 -174 ALA 199 MET 201 -1.07100 -175 ALA 199 GLN 202 -0.56809 -176 LYS 200 GLN 202 -2.52593 -177 LYS 200 GLU 203 -0.70693 -178 MET 201 GLU 203 -1.15033 -179 MET 201 LEU 204 -0.47477 -180 GLN 202 LEU 204 -1.24836 -181 GLN 202 ALA 205 -0.58371 -182 GLU 203 ALA 205 -1.16062 -183 GLU 203 GLN 206 -0.38105 -184 LEU 204 GLN 206 -1.01711 -185 LEU 204 VAL 207 -0.43247 -186 ALA 205 VAL 207 -0.74366 -187 SER 208 LYS 210 -0.88939 -188 SER 208 LEU 211 -0.32577 -189 GLN 209 LEU 211 -0.74329 -190 GLN 209 MET 212 -0.33678 -191 LYS 210 MET 212 -1.29207 -192 LYS 210 GLU 213 -0.49287 -193 LEU 211 GLU 213 -1.22880 -194 LEU 211 ILE 214 -0.66232 -195 MET 212 ILE 214 -1.27792 -196 MET 212 ALA 215 -0.54053 -197 GLU 213 ALA 215 -0.86811 -Helix 1 121 132 -Helix 2 135 142 -Helix 3 145 160 -Helix 4 174 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 52 55 66 63 -antiparallel beta 8 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 143 - helix 146 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.447396815047887 1 - roznica 0.446418138645381 1 - roznica 0.445376275506519 1 - roznica 0.444274492294995 1 - roznica 0.443116130760942 1 - roznica 0.441904585488934 1 - roznica 0.440643282261234 1 - roznica 0.439335657223964 1 - roznica 0.437985137024171 1 - roznica 0.436595120114195 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 ARG 58 - 56 VAL 20 LYS 59 - 57 VAL 20 ARG 60 - 58 THR 23 ILE 25 - 59 ALA 26 ASN 28 - 60 LYS 27 THR 29 - 61 THR 30 PRO 32 - 62 ILE 31 ILE 91 - 63 ILE 31 ASP 92 - 64 PRO 32 ASP 90 - 65 PRO 32 ILE 91 - 66 THR 33 PHE 89 - 67 THR 33 ASP 90 - 68 LYS 34 THR 88 - 69 LYS 34 PHE 89 - 70 HIS 35 VAL 87 - 71 HIS 35 THR 88 - 72 SER 36 GLU 86 - 73 SER 36 VAL 87 - 74 GLN 37 GLU 86 - 75 VAL 38 ASN 218 - 76 PHE 39 PRO 83 - 77 PHE 39 GLN 84 - 78 PHE 39 ASN 218 - 79 PHE 39 ARG 219 - 80 PHE 39 LEU 220 - 81 SER 40 ALA 42 - 82 SER 40 ARG 80 - 83 SER 40 GLY 81 - 84 SER 40 MET 82 - 85 SER 40 PRO 83 - 86 SER 40 ARG 219 - 87 SER 40 LEU 220 - 88 THR 41 GLU 43 - 89 THR 41 ARG 80 - 90 THR 41 LEU 220 - 91 THR 41 LEU 221 - 92 ALA 42 PRO 79 - 93 ALA 42 ARG 80 - 94 GLU 43 ASN 45 - 95 GLU 43 PRO 79 - 96 GLU 43 ARG 80 - 97 ASP 44 GLN 46 - 98 ASP 44 PRO 77 - 99 ASP 44 ALA 78 -100 ASP 44 PRO 79 -101 ASN 45 SER 47 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 ASN 105 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 SER 106 LYS 108 -188 ILE 114 ALA 116 -189 ILE 114 SER 117 -190 LYS 115 SER 117 -191 ALA 116 SER 118 -192 LEU 120 GLU 122 -193 LEU 120 ASP 123 -194 LEU 120 GLU 124 -195 ASN 121 ASP 123 -196 ASN 121 GLU 124 -197 ASN 121 ILE 125 -198 GLU 122 GLU 124 -199 GLU 122 ILE 125 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 ALA 134 ALA 136 -225 ASN 135 GLU 137 -226 ASN 135 ALA 138 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 ALA 136 ARG 140 -230 GLU 137 ASP 139 -231 GLU 137 ARG 140 -232 GLU 137 LYS 141 -233 ALA 138 ARG 140 -234 ALA 138 LYS 141 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 143 GLN 147 -246 GLU 144 VAL 146 -247 GLU 144 GLN 147 -248 LEU 145 GLN 147 -249 LEU 145 THR 148 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 173 -300 LEU 170 ASP 174 -301 PRO 171 ASP 173 -302 PRO 171 ASP 174 -303 PRO 171 LYS 175 -304 ALA 172 ASP 174 -305 ALA 172 LYS 175 -306 ASP 173 LYS 175 -307 ASP 173 THR 176 -308 ASP 174 THR 176 -309 ASP 174 ALA 177 -310 LYS 175 ALA 177 -311 LYS 175 ILE 178 -312 THR 176 ILE 178 -313 THR 176 GLU 179 -314 ALA 177 GLU 179 -315 ALA 177 SER 180 -316 ALA 177 ALA 181 -317 ILE 178 SER 180 -318 ILE 178 ALA 181 -319 ILE 178 LEU 182 -320 GLU 179 ALA 181 -321 GLU 179 LEU 182 -322 SER 180 LEU 182 -323 SER 180 THR 183 -324 ALA 181 THR 183 -325 ALA 181 ALA 184 -326 LEU 182 ALA 184 -327 LEU 182 LEU 185 -328 THR 183 LEU 185 -329 THR 183 GLU 186 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 ASP 193 ILE 197 -346 LYS 194 ALA 196 -347 LYS 194 ILE 197 -348 LYS 194 GLU 198 -349 ALA 195 ILE 197 -350 ALA 195 GLU 198 -351 ALA 195 ALA 199 -352 ALA 196 GLU 198 -353 ALA 196 ALA 199 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 GLU 198 LYS 200 -357 GLU 198 MET 201 -358 ALA 199 MET 201 -359 ALA 199 GLN 202 -360 LYS 200 GLN 202 -361 LYS 200 GLU 203 -362 LYS 200 LEU 204 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLU 203 ALA 205 -369 GLU 203 GLN 206 -370 LEU 204 GLN 206 -371 LEU 204 VAL 207 -372 ALA 205 VAL 207 -373 ALA 205 SER 208 -374 GLN 206 SER 208 -375 VAL 207 GLN 209 -376 SER 208 LYS 210 -377 SER 208 LEU 211 -378 GLN 209 LEU 211 -379 GLN 209 MET 212 -380 LYS 210 MET 212 -381 LYS 210 GLU 213 -382 LYS 210 ILE 214 -383 LEU 211 GLU 213 -384 LEU 211 ILE 214 -385 LEU 211 ALA 215 -386 MET 212 ILE 214 -387 MET 212 ALA 215 -388 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -214.595287171436 - VDW energy between peptide-group centers: -357.581941991709 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.60193 - 2 VAL 7 ASN 28 -0.63677 - 3 VAL 7 THR 29 -0.67129 - 4 THR 8 LYS 27 -0.30085 - 5 PRO 9 LYS 27 -0.40197 - 6 LEU 10 ALA 26 -0.48051 - 7 LEU 10 GLN 55 -0.50602 - 8 LEU 10 GLY 56 -0.30357 - 9 SER 11 ILE 25 -0.72530 - 10 SER 11 GLN 55 -0.97000 - 11 LEU 12 THR 23 -0.44319 - 12 LEU 12 LEU 24 -0.38000 - 13 LEU 12 LEU 54 -0.58905 - 14 GLY 13 THR 22 -0.33149 - 15 GLY 13 VAL 53 -0.50953 - 16 ILE 14 MET 21 -0.37580 - 17 GLU 15 GLY 19 -0.54883 - 18 GLU 15 VAL 20 -0.84956 - 19 THR 16 GLY 18 -1.69723 - 20 GLY 19 ARG 60 -0.64825 - 21 VAL 20 LYS 59 -0.48482 - 22 VAL 20 ARG 60 -0.67199 - 23 ALA 26 ASN 28 -0.56338 - 24 PRO 32 ILE 91 -0.37409 - 25 THR 33 ASP 90 -0.48966 - 26 LYS 34 THR 88 -0.31753 - 27 LYS 34 PHE 89 -0.42374 - 28 HIS 35 THR 88 -0.44294 - 29 SER 36 VAL 87 -0.48540 - 30 PHE 39 ARG 219 -0.88708 - 31 THR 41 ARG 80 -0.31277 - 32 ALA 42 ARG 80 -0.37244 - 33 GLU 43 ASN 45 -0.57364 - 34 GLU 43 PRO 79 -0.99615 - 35 ASP 44 ALA 78 -0.31174 - 36 SER 47 ASP 73 -0.32494 - 37 SER 47 GLY 74 -0.40431 - 38 ALA 48 LEU 72 -0.43456 - 39 VAL 49 THR 223 -0.82791 - 40 SER 50 PHE 70 -0.63970 - 41 ILE 51 GLN 69 -0.75864 - 42 HIS 52 GLY 68 -0.63401 - 43 VAL 53 SER 66 -1.00014 - 44 LEU 54 ASN 64 -0.35878 - 45 LEU 54 LYS 65 -0.60528 - 46 GLN 55 ASN 64 -0.30109 - 47 ARG 60 ALA 62 -1.04910 - 48 ALA 61 ASP 63 -0.86344 - 49 ILE 85 ALA 101 -0.61180 - 50 ILE 85 LYS 102 -0.33882 - 51 PHE 89 HIS 98 -0.43400 - 52 ASP 90 LEU 97 -0.67343 - 53 ILE 91 GLY 95 -0.46279 - 54 ILE 91 ILE 96 -0.43914 - 55 ASP 92 ASP 94 -1.00615 - 56 ILE 96 ILE 114 -0.32949 - 57 LEU 97 THR 113 -0.49823 - 58 HIS 98 ILE 112 -0.55867 - 59 VAL 99 LYS 111 -0.47817 - 60 SER 100 GLU 109 -0.45141 - 61 SER 100 GLN 110 -0.48779 - 62 ALA 101 LYS 108 -0.35489 - 63 LYS 102 GLY 107 -0.61895 - 64 LYS 102 LYS 108 -0.31746 - 65 ASP 103 ASN 105 -0.72556 - 66 LYS 115 SER 117 -0.96976 - 67 LEU 120 GLU 124 -0.47223 - 68 ASN 121 ASP 123 -1.20966 - 69 ASN 121 GLU 124 -0.84400 - 70 GLU 122 GLU 124 -2.16037 - 71 GLU 122 ILE 125 -0.49206 - 72 ASP 123 ILE 125 -0.73657 - 73 ASP 123 GLN 126 -0.32027 - 74 GLU 124 GLN 126 -1.09410 - 75 GLU 124 LYS 127 -0.58444 - 76 ILE 125 LYS 127 -1.83979 - 77 ILE 125 MET 128 -0.44748 - 78 GLN 126 MET 128 -1.60579 - 79 GLN 126 VAL 129 -0.83710 - 80 LYS 127 VAL 129 -1.32809 - 81 LYS 127 ARG 130 -0.53050 - 82 MET 128 ARG 130 -0.83311 - 83 MET 128 ASP 131 -0.45010 - 84 VAL 129 ASP 131 -1.02521 - 85 ASP 131 GLU 133 -1.13885 - 86 ASP 131 ALA 134 -0.40404 - 87 ALA 132 ALA 134 -0.88621 - 88 ALA 132 ASN 135 -0.81767 - 89 GLU 133 ASN 135 -2.40179 - 90 ASN 135 GLU 137 -0.97778 - 91 ASN 135 ALA 138 -0.41794 - 92 ALA 136 ALA 138 -1.11216 - 93 ALA 136 ASP 139 -0.61760 - 94 GLU 137 ASP 139 -2.68791 - 95 GLU 137 ARG 140 -0.81765 - 96 ALA 138 ARG 140 -1.27396 - 97 ALA 138 LYS 141 -0.63877 - 98 ASP 139 LYS 141 -1.18501 - 99 ARG 140 PHE 142 -0.51986 -100 ARG 140 GLU 143 -0.36534 -101 LYS 141 GLU 143 -1.34481 -102 LYS 141 GLU 144 -0.43272 -103 PHE 142 GLU 144 -0.91764 -104 PHE 142 LEU 145 -0.44295 -105 GLU 143 LEU 145 -2.07108 -106 GLU 143 VAL 146 -0.47538 -107 GLU 144 VAL 146 -0.66130 -108 GLU 144 GLN 147 -0.34974 -109 LEU 145 GLN 147 -1.11450 -110 VAL 146 THR 148 -0.57090 -111 VAL 146 ARG 149 -0.36053 -112 GLN 147 ARG 149 -1.02321 -113 GLN 147 ASN 150 -0.45635 -114 THR 148 ASN 150 -0.97609 -115 THR 148 GLN 151 -0.32904 -116 ARG 149 GLN 151 -2.04239 -117 ARG 149 GLY 152 -0.62882 -118 ASN 150 GLY 152 -1.07933 -119 ASN 150 ASP 153 -0.33294 -120 GLN 151 ASP 153 -1.10849 -121 GLN 151 HIS 154 -0.53673 -122 GLY 152 HIS 154 -2.09968 -123 GLY 152 LEU 155 -0.76898 -124 ASP 153 LEU 155 -1.22497 -125 ASP 153 LEU 156 -0.53027 -126 HIS 154 LEU 156 -1.00766 -127 HIS 154 HIS 157 -0.48972 -128 LEU 155 HIS 157 -0.91445 -129 LEU 155 SER 158 -0.52463 -130 LEU 156 SER 158 -1.06811 -131 LEU 156 THR 159 -0.59397 -132 HIS 157 THR 159 -0.98026 -133 SER 158 LYS 161 -0.31748 -134 THR 159 LYS 161 -1.08747 -135 THR 159 GLN 162 -0.31256 -136 ARG 160 GLN 162 -0.55134 -137 LYS 161 VAL 163 -1.51622 -138 LYS 161 GLU 164 -0.31013 -139 VAL 163 GLU 165 -0.90128 -140 VAL 163 ALA 166 -0.45019 -141 GLU 164 ALA 166 -1.89200 -142 ALA 166 ASP 168 -1.06729 -143 ALA 166 LYS 169 -0.48947 -144 GLY 167 LYS 169 -0.73876 -145 PRO 171 ASP 173 -1.26982 -146 PRO 171 ASP 174 -0.62870 -147 ALA 172 ASP 174 -1.32173 -148 ALA 172 LYS 175 -0.45048 -149 ASP 173 LYS 175 -0.85434 -150 ASP 174 THR 176 -0.79776 -151 LYS 175 ALA 177 -0.77035 -152 LYS 175 ILE 178 -0.36550 -153 THR 176 ILE 178 -0.94404 -154 THR 176 GLU 179 -0.38442 -155 ALA 177 GLU 179 -0.98826 -156 ALA 177 SER 180 -0.59559 -157 ILE 178 SER 180 -1.57806 -158 ILE 178 ALA 181 -0.64939 -159 GLU 179 ALA 181 -0.99007 -160 GLU 179 LEU 182 -0.39836 -161 SER 180 LEU 182 -0.98963 -162 SER 180 THR 183 -0.38665 -163 ALA 181 THR 183 -1.06789 -164 ALA 181 ALA 184 -0.46268 -165 LEU 182 ALA 184 -1.15430 -166 LEU 182 LEU 185 -0.50379 -167 THR 183 LEU 185 -1.17307 -168 THR 183 GLU 186 -0.44430 -169 ALA 184 GLU 186 -1.16674 -170 ALA 184 THR 187 -0.53371 -171 LEU 185 THR 187 -1.23739 -172 LEU 185 ALA 188 -0.50099 -173 GLU 186 ALA 188 -1.02451 -174 GLU 186 LEU 189 -0.35991 -175 THR 187 LEU 189 -1.14335 -176 ALA 188 LYS 190 -0.79779 -177 ASP 193 ALA 195 -1.06560 -178 ASP 193 ALA 196 -0.40477 -179 LYS 194 ALA 196 -1.04481 -180 LYS 194 ILE 197 -0.59033 -181 ALA 195 ILE 197 -1.49050 -182 ALA 195 GLU 198 -0.83280 -183 ALA 196 GLU 198 -1.36994 -184 ALA 196 ALA 199 -0.34731 -185 ILE 197 ALA 199 -0.67320 -186 ILE 197 LYS 200 -0.31375 -187 GLU 198 LYS 200 -0.87585 -188 GLU 198 MET 201 -0.36705 -189 ALA 199 MET 201 -1.04504 -190 ALA 199 GLN 202 -0.56063 -191 LYS 200 GLN 202 -2.43360 -192 LYS 200 GLU 203 -0.69328 -193 MET 201 GLU 203 -1.14500 -194 MET 201 LEU 204 -0.47676 -195 GLN 202 LEU 204 -1.24984 -196 GLN 202 ALA 205 -0.59230 -197 GLU 203 ALA 205 -1.17715 -198 GLU 203 GLN 206 -0.38320 -199 LEU 204 GLN 206 -1.00890 -200 LEU 204 VAL 207 -0.43234 -201 ALA 205 VAL 207 -0.74149 -202 SER 208 LYS 210 -0.89040 -203 SER 208 LEU 211 -0.32871 -204 GLN 209 LEU 211 -0.75282 -205 GLN 209 MET 212 -0.33799 -206 LYS 210 MET 212 -1.29439 -207 LYS 210 GLU 213 -0.49083 -208 LEU 211 GLU 213 -1.22168 -209 LEU 211 ILE 214 -0.65622 -210 MET 212 ILE 214 -1.27977 -211 MET 212 ALA 215 -0.54196 -212 GLU 213 ALA 215 -0.87601 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.60193 - 2 VAL 7 THR 29 -0.67129 - 3 PRO 9 LYS 27 -0.40197 - 4 LEU 10 ALA 26 -0.48051 - 5 LEU 10 GLY 56 -0.30357 - 6 SER 11 ILE 25 -0.72530 - 7 SER 11 GLN 55 -0.97000 - 8 LEU 12 THR 23 -0.44319 - 9 LEU 12 LEU 54 -0.58905 - 10 GLY 13 THR 22 -0.33149 - 11 GLY 13 VAL 53 -0.50953 - 12 ILE 14 MET 21 -0.37580 - 13 GLU 15 VAL 20 -0.84956 - 14 THR 16 GLY 18 -1.69723 - 15 VAL 20 ARG 60 -0.67199 - 16 ALA 26 ASN 28 -0.56338 - 17 PRO 32 ILE 91 -0.37409 - 18 THR 33 ASP 90 -0.48966 - 19 LYS 34 PHE 89 -0.42374 - 20 HIS 35 THR 88 -0.44294 - 21 SER 36 VAL 87 -0.48540 - 22 PHE 39 ARG 219 -0.88708 - 23 ALA 42 ARG 80 -0.37244 - 24 GLU 43 ASN 45 -0.57364 - 25 GLU 43 PRO 79 -0.99615 - 26 ASP 44 ALA 78 -0.31174 - 27 SER 47 GLY 74 -0.40431 - 28 ALA 48 LEU 72 -0.43456 - 29 VAL 49 THR 223 -0.82791 - 30 SER 50 PHE 70 -0.63970 - 31 ILE 51 GLN 69 -0.75864 - 32 HIS 52 GLY 68 -0.63401 - 33 VAL 53 SER 66 -1.00014 - 34 LEU 54 LYS 65 -0.60528 - 35 GLN 55 ASN 64 -0.30109 - 36 ARG 60 ALA 62 -1.04910 - 37 ALA 61 ASP 63 -0.86344 - 38 ILE 85 ALA 101 -0.61180 - 39 PHE 89 HIS 98 -0.43400 - 40 ASP 90 LEU 97 -0.67343 - 41 ILE 91 GLY 95 -0.46279 - 42 ASP 92 ASP 94 -1.00615 - 43 ILE 96 ILE 114 -0.32949 - 44 LEU 97 THR 113 -0.49823 - 45 HIS 98 ILE 112 -0.55867 - 46 VAL 99 LYS 111 -0.47817 - 47 SER 100 GLN 110 -0.48779 - 48 ALA 101 LYS 108 -0.35489 - 49 LYS 102 GLY 107 -0.61895 - 50 ASP 103 ASN 105 -0.72556 - 51 LYS 115 SER 117 -0.96976 - 52 LEU 120 GLU 124 -0.47223 - 53 ASN 121 ASP 123 -1.20966 - 54 ASN 121 GLU 124 -0.84400 - 55 GLU 122 GLU 124 -2.16037 - 56 GLU 122 ILE 125 -0.49206 - 57 ASP 123 ILE 125 -0.73657 - 58 ASP 123 GLN 126 -0.32027 - 59 GLU 124 GLN 126 -1.09410 - 60 GLU 124 LYS 127 -0.58444 - 61 ILE 125 LYS 127 -1.83979 - 62 ILE 125 MET 128 -0.44748 - 63 GLN 126 MET 128 -1.60579 - 64 GLN 126 VAL 129 -0.83710 - 65 LYS 127 VAL 129 -1.32809 - 66 LYS 127 ARG 130 -0.53050 - 67 MET 128 ARG 130 -0.83311 - 68 MET 128 ASP 131 -0.45010 - 69 VAL 129 ASP 131 -1.02521 - 70 ASP 131 GLU 133 -1.13885 - 71 ASP 131 ALA 134 -0.40404 - 72 ALA 132 ALA 134 -0.88621 - 73 ALA 132 ASN 135 -0.81767 - 74 GLU 133 ASN 135 -2.40179 - 75 ASN 135 GLU 137 -0.97778 - 76 ASN 135 ALA 138 -0.41794 - 77 ALA 136 ALA 138 -1.11216 - 78 ALA 136 ASP 139 -0.61760 - 79 GLU 137 ASP 139 -2.68791 - 80 GLU 137 ARG 140 -0.81765 - 81 ALA 138 ARG 140 -1.27396 - 82 ALA 138 LYS 141 -0.63877 - 83 ASP 139 LYS 141 -1.18501 - 84 ARG 140 PHE 142 -0.51986 - 85 ARG 140 GLU 143 -0.36534 - 86 LYS 141 GLU 143 -1.34481 - 87 LYS 141 GLU 144 -0.43272 - 88 PHE 142 GLU 144 -0.91764 - 89 PHE 142 LEU 145 -0.44295 - 90 GLU 143 LEU 145 -2.07108 - 91 GLU 143 VAL 146 -0.47538 - 92 GLU 144 VAL 146 -0.66130 - 93 GLU 144 GLN 147 -0.34974 - 94 LEU 145 GLN 147 -1.11450 - 95 VAL 146 THR 148 -0.57090 - 96 VAL 146 ARG 149 -0.36053 - 97 GLN 147 ARG 149 -1.02321 - 98 GLN 147 ASN 150 -0.45635 - 99 THR 148 ASN 150 -0.97609 -100 THR 148 GLN 151 -0.32904 -101 ARG 149 GLN 151 -2.04239 -102 ARG 149 GLY 152 -0.62882 -103 ASN 150 GLY 152 -1.07933 -104 ASN 150 ASP 153 -0.33294 -105 GLN 151 ASP 153 -1.10849 -106 GLN 151 HIS 154 -0.53673 -107 GLY 152 HIS 154 -2.09968 -108 GLY 152 LEU 155 -0.76898 -109 ASP 153 LEU 155 -1.22497 -110 ASP 153 LEU 156 -0.53027 -111 HIS 154 LEU 156 -1.00766 -112 HIS 154 HIS 157 -0.48972 -113 LEU 155 HIS 157 -0.91445 -114 LEU 155 SER 158 -0.52463 -115 LEU 156 SER 158 -1.06811 -116 LEU 156 THR 159 -0.59397 -117 HIS 157 THR 159 -0.98026 -118 SER 158 LYS 161 -0.31748 -119 THR 159 LYS 161 -1.08747 -120 THR 159 GLN 162 -0.31256 -121 ARG 160 GLN 162 -0.55134 -122 LYS 161 VAL 163 -1.51622 -123 LYS 161 GLU 164 -0.31013 -124 VAL 163 GLU 165 -0.90128 -125 VAL 163 ALA 166 -0.45019 -126 GLU 164 ALA 166 -1.89200 -127 ALA 166 ASP 168 -1.06729 -128 ALA 166 LYS 169 -0.48947 -129 GLY 167 LYS 169 -0.73876 -130 PRO 171 ASP 173 -1.26982 -131 PRO 171 ASP 174 -0.62870 -132 ALA 172 ASP 174 -1.32173 -133 ALA 172 LYS 175 -0.45048 -134 ASP 173 LYS 175 -0.85434 -135 ASP 174 THR 176 -0.79776 -136 LYS 175 ALA 177 -0.77035 -137 LYS 175 ILE 178 -0.36550 -138 THR 176 ILE 178 -0.94404 -139 THR 176 GLU 179 -0.38442 -140 ALA 177 GLU 179 -0.98826 -141 ALA 177 SER 180 -0.59559 -142 ILE 178 SER 180 -1.57806 -143 ILE 178 ALA 181 -0.64939 -144 GLU 179 ALA 181 -0.99007 -145 GLU 179 LEU 182 -0.39836 -146 SER 180 LEU 182 -0.98963 -147 SER 180 THR 183 -0.38665 -148 ALA 181 THR 183 -1.06789 -149 ALA 181 ALA 184 -0.46268 -150 LEU 182 ALA 184 -1.15430 -151 LEU 182 LEU 185 -0.50379 -152 THR 183 LEU 185 -1.17307 -153 THR 183 GLU 186 -0.44430 -154 ALA 184 GLU 186 -1.16674 -155 ALA 184 THR 187 -0.53371 -156 LEU 185 THR 187 -1.23739 -157 LEU 185 ALA 188 -0.50099 -158 GLU 186 ALA 188 -1.02451 -159 GLU 186 LEU 189 -0.35991 -160 THR 187 LEU 189 -1.14335 -161 ALA 188 LYS 190 -0.79779 -162 ASP 193 ALA 195 -1.06560 -163 ASP 193 ALA 196 -0.40477 -164 LYS 194 ALA 196 -1.04481 -165 LYS 194 ILE 197 -0.59033 -166 ALA 195 ILE 197 -1.49050 -167 ALA 195 GLU 198 -0.83280 -168 ALA 196 GLU 198 -1.36994 -169 ALA 196 ALA 199 -0.34731 -170 ILE 197 ALA 199 -0.67320 -171 ILE 197 LYS 200 -0.31375 -172 GLU 198 LYS 200 -0.87585 -173 GLU 198 MET 201 -0.36705 -174 ALA 199 MET 201 -1.04504 -175 ALA 199 GLN 202 -0.56063 -176 LYS 200 GLN 202 -2.43360 -177 LYS 200 GLU 203 -0.69328 -178 MET 201 GLU 203 -1.14500 -179 MET 201 LEU 204 -0.47676 -180 GLN 202 LEU 204 -1.24984 -181 GLN 202 ALA 205 -0.59230 -182 GLU 203 ALA 205 -1.17715 -183 GLU 203 GLN 206 -0.38320 -184 LEU 204 GLN 206 -1.00890 -185 LEU 204 VAL 207 -0.43234 -186 ALA 205 VAL 207 -0.74149 -187 SER 208 LYS 210 -0.89040 -188 SER 208 LEU 211 -0.32871 -189 GLN 209 LEU 211 -0.75282 -190 GLN 209 MET 212 -0.33799 -191 LYS 210 MET 212 -1.29439 -192 LYS 210 GLU 213 -0.49083 -193 LEU 211 GLU 213 -1.22168 -194 LEU 211 ILE 214 -0.65622 -195 MET 212 ILE 214 -1.27977 -196 MET 212 ALA 215 -0.54196 -197 GLU 213 ALA 215 -0.87601 -Helix 1 121 132 -Helix 2 135 142 -Helix 3 145 160 -Helix 4 174 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 52 55 66 63 -antiparallel beta 8 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 143 - helix 146 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.435168777845188 1 - roznica 0.433709584390117 1 - roznica 0.432220755773407 1 - roznica 0.430705419597291 1 - roznica 0.429166604168990 1 - roznica 0.427607229411620 1 - roznica 0.426030099621182 1 - roznica 0.424437898016891 1 - roznica 0.422833183093609 1 - roznica 0.421218386689838 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 PRO 79 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 ASN 45 PRO 77 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 ASN 105 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 SER 106 LYS 108 -188 ILE 114 ALA 116 -189 ILE 114 SER 117 -190 LYS 115 SER 117 -191 ALA 116 SER 118 -192 LEU 120 GLU 122 -193 LEU 120 ASP 123 -194 LEU 120 GLU 124 -195 ASN 121 ASP 123 -196 ASN 121 GLU 124 -197 ASN 121 ILE 125 -198 GLU 122 GLU 124 -199 GLU 122 ILE 125 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 ALA 134 ALA 136 -225 ASN 135 GLU 137 -226 ASN 135 ALA 138 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 ALA 136 ARG 140 -230 GLU 137 ASP 139 -231 GLU 137 ARG 140 -232 GLU 137 LYS 141 -233 ALA 138 ARG 140 -234 ALA 138 LYS 141 -235 ALA 138 PHE 142 -236 ASP 139 LYS 141 -237 ASP 139 PHE 142 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 LYS 141 GLU 143 -241 LYS 141 GLU 144 -242 PHE 142 GLU 144 -243 PHE 142 LEU 145 -244 GLU 143 LEU 145 -245 GLU 143 VAL 146 -246 GLU 143 GLN 147 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 LEU 145 GLN 147 -250 LEU 145 THR 148 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 ASP 193 ILE 197 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 LYS 200 LEU 204 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -213.560249312021 - VDW energy between peptide-group centers: -368.088943495966 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.61081 - 2 VAL 7 ASN 28 -0.64088 - 3 VAL 7 THR 29 -0.66557 - 4 THR 8 LYS 27 -0.30295 - 5 PRO 9 LYS 27 -0.40251 - 6 LEU 10 ALA 26 -0.47485 - 7 LEU 10 GLN 55 -0.50658 - 8 LEU 10 GLY 56 -0.30452 - 9 SER 11 ILE 25 -0.72326 - 10 SER 11 GLN 55 -0.96717 - 11 LEU 12 THR 23 -0.44519 - 12 LEU 12 LEU 24 -0.38130 - 13 LEU 12 LEU 54 -0.59913 - 14 GLY 13 THR 22 -0.33126 - 15 GLY 13 VAL 53 -0.50999 - 16 ILE 14 MET 21 -0.37290 - 17 GLU 15 GLY 19 -0.54808 - 18 GLU 15 VAL 20 -0.86164 - 19 THR 16 GLY 18 -1.68190 - 20 GLY 19 ARG 60 -0.65654 - 21 VAL 20 LYS 59 -0.47908 - 22 VAL 20 ARG 60 -0.67458 - 23 ALA 26 ASN 28 -0.56529 - 24 PRO 32 ILE 91 -0.37535 - 25 THR 33 ASP 90 -0.49019 - 26 LYS 34 THR 88 -0.32032 - 27 LYS 34 PHE 89 -0.43101 - 28 HIS 35 THR 88 -0.44739 - 29 SER 36 VAL 87 -0.47896 - 30 PHE 39 ARG 219 -0.89159 - 31 THR 41 ARG 80 -0.31467 - 32 ALA 42 ARG 80 -0.34772 - 33 GLU 43 ASN 45 -0.58975 - 34 GLU 43 PRO 79 -0.90230 - 35 ASP 44 ALA 78 -0.31090 - 36 SER 47 ASP 73 -0.32361 - 37 SER 47 GLY 74 -0.39750 - 38 ALA 48 LEU 72 -0.42919 - 39 VAL 49 THR 223 -0.81748 - 40 SER 50 PHE 70 -0.64591 - 41 ILE 51 GLN 69 -0.76600 - 42 HIS 52 GLY 68 -0.63687 - 43 VAL 53 SER 66 -0.99995 - 44 LEU 54 ASN 64 -0.35885 - 45 LEU 54 LYS 65 -0.60834 - 46 GLN 55 ASN 64 -0.30114 - 47 ARG 60 ALA 62 -1.04055 - 48 ALA 61 ASP 63 -0.86677 - 49 ILE 85 ALA 101 -0.59834 - 50 ILE 85 LYS 102 -0.33312 - 51 PHE 89 HIS 98 -0.43616 - 52 ASP 90 LEU 97 -0.67260 - 53 ILE 91 GLY 95 -0.46256 - 54 ILE 91 ILE 96 -0.43922 - 55 ASP 92 ASP 94 -0.99726 - 56 ILE 96 ILE 114 -0.33420 - 57 LEU 97 THR 113 -0.49735 - 58 HIS 98 ILE 112 -0.56251 - 59 VAL 99 LYS 111 -0.47634 - 60 SER 100 GLU 109 -0.43985 - 61 SER 100 GLN 110 -0.49681 - 62 ALA 101 LYS 108 -0.35443 - 63 LYS 102 GLY 107 -0.62100 - 64 LYS 102 LYS 108 -0.31641 - 65 ASP 103 ASN 105 -0.70309 - 66 LYS 115 SER 117 -0.95004 - 67 LEU 120 GLU 124 -0.45782 - 68 ASN 121 ASP 123 -1.17674 - 69 ASN 121 GLU 124 -0.76836 - 70 GLU 122 GLU 124 -1.95152 - 71 GLU 122 ILE 125 -0.48441 - 72 ASP 123 ILE 125 -0.77680 - 73 ASP 123 GLN 126 -0.34113 - 74 GLU 124 GLN 126 -1.18448 - 75 GLU 124 LYS 127 -0.58851 - 76 ILE 125 LYS 127 -1.76514 - 77 ILE 125 MET 128 -0.45243 - 78 GLN 126 MET 128 -1.54525 - 79 GLN 126 VAL 129 -0.81462 - 80 LYS 127 VAL 129 -1.42368 - 81 LYS 127 ARG 130 -0.54520 - 82 MET 128 ARG 130 -0.84600 - 83 MET 128 ASP 131 -0.44779 - 84 VAL 129 ASP 131 -1.01880 - 85 ASP 131 GLU 133 -1.22207 - 86 ASP 131 ALA 134 -0.41803 - 87 ALA 132 ALA 134 -0.90956 - 88 ALA 132 ASN 135 -0.76213 - 89 GLU 133 ASN 135 -2.09176 - 90 ASN 135 GLU 137 -1.03801 - 91 ASN 135 ALA 138 -0.43528 - 92 ALA 136 ALA 138 -1.11994 - 93 ALA 136 ASP 139 -0.61624 - 94 GLU 137 ASP 139 -2.47587 - 95 GLU 137 ARG 140 -0.78273 - 96 ALA 138 ARG 140 -1.29322 - 97 ALA 138 LYS 141 -0.63129 - 98 ASP 139 LYS 141 -1.17156 - 99 ARG 140 PHE 142 -0.54628 -100 ARG 140 GLU 143 -0.38232 -101 LYS 141 GLU 143 -1.39698 -102 LYS 141 GLU 144 -0.43275 -103 PHE 142 GLU 144 -0.91297 -104 PHE 142 LEU 145 -0.43853 -105 GLU 143 LEU 145 -1.90635 -106 GLU 143 VAL 146 -0.46066 -107 GLU 144 VAL 146 -0.68192 -108 GLU 144 GLN 147 -0.35020 -109 LEU 145 GLN 147 -1.09834 -110 VAL 146 THR 148 -0.58684 -111 VAL 146 ARG 149 -0.37546 -112 GLN 147 ARG 149 -1.07464 -113 GLN 147 ASN 150 -0.46367 -114 THR 148 ASN 150 -0.97492 -115 THR 148 GLN 151 -0.33420 -116 ARG 149 GLN 151 -1.90997 -117 ARG 149 GLY 152 -0.60616 -118 ASN 150 GLY 152 -1.08820 -119 ASN 150 ASP 153 -0.33775 -120 GLN 151 ASP 153 -1.11566 -121 GLN 151 HIS 154 -0.54094 -122 GLY 152 HIS 154 -2.05535 -123 GLY 152 LEU 155 -0.76586 -124 ASP 153 LEU 155 -1.22126 -125 ASP 153 LEU 156 -0.52844 -126 HIS 154 LEU 156 -1.01170 -127 HIS 154 HIS 157 -0.49444 -128 LEU 155 HIS 157 -0.91881 -129 LEU 155 SER 158 -0.52457 -130 LEU 156 SER 158 -1.05531 -131 LEU 156 THR 159 -0.57812 -132 HIS 157 THR 159 -0.98427 -133 SER 158 LYS 161 -0.33550 -134 THR 159 LYS 161 -1.13330 -135 THR 159 GLN 162 -0.31528 -136 ARG 160 GLN 162 -0.56282 -137 LYS 161 VAL 163 -1.39956 -138 LYS 161 GLU 164 -0.31302 -139 GLN 162 GLU 164 -0.54499 -140 VAL 163 GLU 165 -0.95107 -141 VAL 163 ALA 166 -0.45746 -142 GLU 164 ALA 166 -1.80334 -143 ALA 166 ASP 168 -1.05388 -144 ALA 166 LYS 169 -0.47907 -145 GLY 167 LYS 169 -0.72593 -146 PRO 171 ASP 173 -1.25817 -147 PRO 171 ASP 174 -0.62714 -148 ALA 172 ASP 174 -1.32314 -149 ALA 172 LYS 175 -0.45261 -150 ASP 173 LYS 175 -0.85431 -151 ASP 174 THR 176 -0.79658 -152 LYS 175 ALA 177 -0.77421 -153 LYS 175 ILE 178 -0.36779 -154 THR 176 ILE 178 -0.93502 -155 THR 176 GLU 179 -0.38433 -156 ALA 177 GLU 179 -0.99756 -157 ALA 177 SER 180 -0.58910 -158 ILE 178 SER 180 -1.53817 -159 ILE 178 ALA 181 -0.64897 -160 GLU 179 ALA 181 -1.00435 -161 GLU 179 LEU 182 -0.40032 -162 SER 180 LEU 182 -0.99421 -163 SER 180 THR 183 -0.38815 -164 ALA 181 THR 183 -1.05665 -165 ALA 181 ALA 184 -0.46092 -166 LEU 182 ALA 184 -1.15736 -167 LEU 182 LEU 185 -0.50304 -168 THR 183 LEU 185 -1.16742 -169 THR 183 GLU 186 -0.44171 -170 ALA 184 GLU 186 -1.14755 -171 ALA 184 THR 187 -0.53627 -172 LEU 185 THR 187 -1.24875 -173 LEU 185 ALA 188 -0.50480 -174 GLU 186 ALA 188 -1.02484 -175 GLU 186 LEU 189 -0.35860 -176 THR 187 LEU 189 -1.13446 -177 ALA 188 LYS 190 -0.78202 -178 ASP 193 ALA 195 -1.06491 -179 ASP 193 ALA 196 -0.40812 -180 LYS 194 ALA 196 -1.05898 -181 LYS 194 ILE 197 -0.59183 -182 ALA 195 ILE 197 -1.47476 -183 ALA 195 GLU 198 -0.82086 -184 ALA 196 GLU 198 -1.36118 -185 ALA 196 ALA 199 -0.34867 -186 ILE 197 ALA 199 -0.67471 -187 ILE 197 LYS 200 -0.32289 -188 GLU 198 LYS 200 -0.92079 -189 GLU 198 MET 201 -0.37264 -190 ALA 199 MET 201 -1.01488 -191 ALA 199 GLN 202 -0.55031 -192 LYS 200 GLN 202 -2.31641 -193 LYS 200 GLU 203 -0.67422 -194 MET 201 GLU 203 -1.13747 -195 MET 201 LEU 204 -0.48004 -196 GLN 202 LEU 204 -1.25866 -197 GLN 202 ALA 205 -0.60339 -198 GLU 203 ALA 205 -1.19792 -199 GLU 203 GLN 206 -0.38410 -200 LEU 204 GLN 206 -0.99609 -201 LEU 204 VAL 207 -0.43165 -202 ALA 205 VAL 207 -0.74127 -203 SER 208 LYS 210 -0.88916 -204 SER 208 LEU 211 -0.33193 -205 GLN 209 LEU 211 -0.76337 -206 GLN 209 MET 212 -0.34005 -207 LYS 210 MET 212 -1.29428 -208 LYS 210 GLU 213 -0.48763 -209 LEU 211 GLU 213 -1.21211 -210 LEU 211 ILE 214 -0.64861 -211 MET 212 ILE 214 -1.27631 -212 MET 212 ALA 215 -0.54387 -213 GLU 213 ALA 215 -0.88878 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.61081 - 2 VAL 7 THR 29 -0.66557 - 3 PRO 9 LYS 27 -0.40251 - 4 LEU 10 ALA 26 -0.47485 - 5 LEU 10 GLY 56 -0.30452 - 6 SER 11 ILE 25 -0.72326 - 7 SER 11 GLN 55 -0.96717 - 8 LEU 12 THR 23 -0.44519 - 9 LEU 12 LEU 54 -0.59913 - 10 GLY 13 THR 22 -0.33126 - 11 GLY 13 VAL 53 -0.50999 - 12 ILE 14 MET 21 -0.37290 - 13 GLU 15 VAL 20 -0.86164 - 14 THR 16 GLY 18 -1.68190 - 15 VAL 20 ARG 60 -0.67458 - 16 ALA 26 ASN 28 -0.56529 - 17 PRO 32 ILE 91 -0.37535 - 18 THR 33 ASP 90 -0.49019 - 19 LYS 34 PHE 89 -0.43101 - 20 HIS 35 THR 88 -0.44739 - 21 SER 36 VAL 87 -0.47896 - 22 PHE 39 ARG 219 -0.89159 - 23 ALA 42 ARG 80 -0.34772 - 24 GLU 43 ASN 45 -0.58975 - 25 GLU 43 PRO 79 -0.90230 - 26 ASP 44 ALA 78 -0.31090 - 27 SER 47 GLY 74 -0.39750 - 28 ALA 48 LEU 72 -0.42919 - 29 VAL 49 THR 223 -0.81748 - 30 SER 50 PHE 70 -0.64591 - 31 ILE 51 GLN 69 -0.76600 - 32 HIS 52 GLY 68 -0.63687 - 33 VAL 53 SER 66 -0.99995 - 34 LEU 54 LYS 65 -0.60834 - 35 GLN 55 ASN 64 -0.30114 - 36 ARG 60 ALA 62 -1.04055 - 37 ALA 61 ASP 63 -0.86677 - 38 ILE 85 ALA 101 -0.59834 - 39 PHE 89 HIS 98 -0.43616 - 40 ASP 90 LEU 97 -0.67260 - 41 ILE 91 GLY 95 -0.46256 - 42 ASP 92 ASP 94 -0.99726 - 43 ILE 96 ILE 114 -0.33420 - 44 LEU 97 THR 113 -0.49735 - 45 HIS 98 ILE 112 -0.56251 - 46 VAL 99 LYS 111 -0.47634 - 47 SER 100 GLN 110 -0.49681 - 48 ALA 101 LYS 108 -0.35443 - 49 LYS 102 GLY 107 -0.62100 - 50 ASP 103 ASN 105 -0.70309 - 51 LYS 115 SER 117 -0.95004 - 52 LEU 120 GLU 124 -0.45782 - 53 ASN 121 ASP 123 -1.17674 - 54 ASN 121 GLU 124 -0.76836 - 55 GLU 122 GLU 124 -1.95152 - 56 GLU 122 ILE 125 -0.48441 - 57 ASP 123 ILE 125 -0.77680 - 58 ASP 123 GLN 126 -0.34113 - 59 GLU 124 GLN 126 -1.18448 - 60 GLU 124 LYS 127 -0.58851 - 61 ILE 125 LYS 127 -1.76514 - 62 ILE 125 MET 128 -0.45243 - 63 GLN 126 MET 128 -1.54525 - 64 GLN 126 VAL 129 -0.81462 - 65 LYS 127 VAL 129 -1.42368 - 66 LYS 127 ARG 130 -0.54520 - 67 MET 128 ARG 130 -0.84600 - 68 MET 128 ASP 131 -0.44779 - 69 VAL 129 ASP 131 -1.01880 - 70 ASP 131 GLU 133 -1.22207 - 71 ASP 131 ALA 134 -0.41803 - 72 ALA 132 ALA 134 -0.90956 - 73 ALA 132 ASN 135 -0.76213 - 74 GLU 133 ASN 135 -2.09176 - 75 ASN 135 GLU 137 -1.03801 - 76 ASN 135 ALA 138 -0.43528 - 77 ALA 136 ALA 138 -1.11994 - 78 ALA 136 ASP 139 -0.61624 - 79 GLU 137 ASP 139 -2.47587 - 80 GLU 137 ARG 140 -0.78273 - 81 ALA 138 ARG 140 -1.29322 - 82 ALA 138 LYS 141 -0.63129 - 83 ASP 139 LYS 141 -1.17156 - 84 ARG 140 PHE 142 -0.54628 - 85 ARG 140 GLU 143 -0.38232 - 86 LYS 141 GLU 143 -1.39698 - 87 LYS 141 GLU 144 -0.43275 - 88 PHE 142 GLU 144 -0.91297 - 89 PHE 142 LEU 145 -0.43853 - 90 GLU 143 LEU 145 -1.90635 - 91 GLU 143 VAL 146 -0.46066 - 92 GLU 144 VAL 146 -0.68192 - 93 GLU 144 GLN 147 -0.35020 - 94 LEU 145 GLN 147 -1.09834 - 95 VAL 146 THR 148 -0.58684 - 96 VAL 146 ARG 149 -0.37546 - 97 GLN 147 ARG 149 -1.07464 - 98 GLN 147 ASN 150 -0.46367 - 99 THR 148 ASN 150 -0.97492 -100 THR 148 GLN 151 -0.33420 -101 ARG 149 GLN 151 -1.90997 -102 ARG 149 GLY 152 -0.60616 -103 ASN 150 GLY 152 -1.08820 -104 ASN 150 ASP 153 -0.33775 -105 GLN 151 ASP 153 -1.11566 -106 GLN 151 HIS 154 -0.54094 -107 GLY 152 HIS 154 -2.05535 -108 GLY 152 LEU 155 -0.76586 -109 ASP 153 LEU 155 -1.22126 -110 ASP 153 LEU 156 -0.52844 -111 HIS 154 LEU 156 -1.01170 -112 HIS 154 HIS 157 -0.49444 -113 LEU 155 HIS 157 -0.91881 -114 LEU 155 SER 158 -0.52457 -115 LEU 156 SER 158 -1.05531 -116 LEU 156 THR 159 -0.57812 -117 HIS 157 THR 159 -0.98427 -118 SER 158 LYS 161 -0.33550 -119 THR 159 LYS 161 -1.13330 -120 THR 159 GLN 162 -0.31528 -121 ARG 160 GLN 162 -0.56282 -122 LYS 161 VAL 163 -1.39956 -123 LYS 161 GLU 164 -0.31302 -124 GLN 162 GLU 164 -0.54499 -125 VAL 163 GLU 165 -0.95107 -126 VAL 163 ALA 166 -0.45746 -127 GLU 164 ALA 166 -1.80334 -128 ALA 166 ASP 168 -1.05388 -129 ALA 166 LYS 169 -0.47907 -130 GLY 167 LYS 169 -0.72593 -131 PRO 171 ASP 173 -1.25817 -132 PRO 171 ASP 174 -0.62714 -133 ALA 172 ASP 174 -1.32314 -134 ALA 172 LYS 175 -0.45261 -135 ASP 173 LYS 175 -0.85431 -136 ASP 174 THR 176 -0.79658 -137 LYS 175 ALA 177 -0.77421 -138 LYS 175 ILE 178 -0.36779 -139 THR 176 ILE 178 -0.93502 -140 THR 176 GLU 179 -0.38433 -141 ALA 177 GLU 179 -0.99756 -142 ALA 177 SER 180 -0.58910 -143 ILE 178 SER 180 -1.53817 -144 ILE 178 ALA 181 -0.64897 -145 GLU 179 ALA 181 -1.00435 -146 GLU 179 LEU 182 -0.40032 -147 SER 180 LEU 182 -0.99421 -148 SER 180 THR 183 -0.38815 -149 ALA 181 THR 183 -1.05665 -150 ALA 181 ALA 184 -0.46092 -151 LEU 182 ALA 184 -1.15736 -152 LEU 182 LEU 185 -0.50304 -153 THR 183 LEU 185 -1.16742 -154 THR 183 GLU 186 -0.44171 -155 ALA 184 GLU 186 -1.14755 -156 ALA 184 THR 187 -0.53627 -157 LEU 185 THR 187 -1.24875 -158 LEU 185 ALA 188 -0.50480 -159 GLU 186 ALA 188 -1.02484 -160 GLU 186 LEU 189 -0.35860 -161 THR 187 LEU 189 -1.13446 -162 ALA 188 LYS 190 -0.78202 -163 ASP 193 ALA 195 -1.06491 -164 ASP 193 ALA 196 -0.40812 -165 LYS 194 ALA 196 -1.05898 -166 LYS 194 ILE 197 -0.59183 -167 ALA 195 ILE 197 -1.47476 -168 ALA 195 GLU 198 -0.82086 -169 ALA 196 GLU 198 -1.36118 -170 ALA 196 ALA 199 -0.34867 -171 ILE 197 ALA 199 -0.67471 -172 ILE 197 LYS 200 -0.32289 -173 GLU 198 LYS 200 -0.92079 -174 GLU 198 MET 201 -0.37264 -175 ALA 199 MET 201 -1.01488 -176 ALA 199 GLN 202 -0.55031 -177 LYS 200 GLN 202 -2.31641 -178 LYS 200 GLU 203 -0.67422 -179 MET 201 GLU 203 -1.13747 -180 MET 201 LEU 204 -0.48004 -181 GLN 202 LEU 204 -1.25866 -182 GLN 202 ALA 205 -0.60339 -183 GLU 203 ALA 205 -1.19792 -184 GLU 203 GLN 206 -0.38410 -185 LEU 204 GLN 206 -0.99609 -186 LEU 204 VAL 207 -0.43165 -187 ALA 205 VAL 207 -0.74127 -188 SER 208 LYS 210 -0.88916 -189 SER 208 LEU 211 -0.33193 -190 GLN 209 LEU 211 -0.76337 -191 GLN 209 MET 212 -0.34005 -192 LYS 210 MET 212 -1.29428 -193 LYS 210 GLU 213 -0.48763 -194 LEU 211 GLU 213 -1.21211 -195 LEU 211 ILE 214 -0.64861 -196 MET 212 ILE 214 -1.27631 -197 MET 212 ALA 215 -0.54387 -198 GLU 213 ALA 215 -0.88878 -Helix 1 121 132 -Helix 2 135 142 -Helix 3 145 160 -Helix 4 174 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 52 55 66 63 -antiparallel beta 8 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 143 - helix 146 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.419595652074338 1 - roznica 0.417967321543386 1 - roznica 0.416335452125090 1 - roznica 0.414701982060185 1 - roznica 0.413068736035304 1 - roznica 0.411437431413035 1 - roznica 0.409809685252384 1 - roznica 0.408187021912126 1 - roznica 0.406570881020376 1 - roznica 0.404962625591451 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 PRO 79 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 ASN 45 PRO 77 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 ASN 105 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 SER 106 LYS 108 -188 ILE 114 ALA 116 -189 ILE 114 SER 117 -190 LYS 115 SER 117 -191 ALA 116 SER 118 -192 LEU 120 GLU 122 -193 LEU 120 ASP 123 -194 LEU 120 GLU 124 -195 ASN 121 ASP 123 -196 ASN 121 GLU 124 -197 ASN 121 ILE 125 -198 GLU 122 GLU 124 -199 GLU 122 ILE 125 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 ALA 134 ALA 136 -225 ASN 135 GLU 137 -226 ASN 135 ALA 138 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 ALA 136 ARG 140 -230 GLU 137 ASP 139 -231 GLU 137 ARG 140 -232 GLU 137 LYS 141 -233 ALA 138 ARG 140 -234 ALA 138 LYS 141 -235 ALA 138 PHE 142 -236 ASP 139 LYS 141 -237 ASP 139 PHE 142 -238 ASP 139 GLU 143 -239 ARG 140 PHE 142 -240 ARG 140 GLU 143 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 LEU 145 GLN 147 -250 LEU 145 THR 148 -251 LEU 145 ARG 149 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLN 151 LEU 155 -266 GLY 152 HIS 154 -267 GLY 152 LEU 155 -268 GLY 152 LEU 156 -269 ASP 153 LEU 155 -270 ASP 153 LEU 156 -271 ASP 153 HIS 157 -272 HIS 154 LEU 156 -273 HIS 154 HIS 157 -274 HIS 154 SER 158 -275 LEU 155 HIS 157 -276 LEU 155 SER 158 -277 LEU 155 THR 159 -278 LEU 156 SER 158 -279 LEU 156 THR 159 -280 HIS 157 THR 159 -281 HIS 157 ARG 160 -282 SER 158 ARG 160 -283 SER 158 LYS 161 -284 SER 158 GLN 162 -285 THR 159 LYS 161 -286 THR 159 GLN 162 -287 ARG 160 GLN 162 -288 ARG 160 VAL 163 -289 LYS 161 VAL 163 -290 LYS 161 GLU 164 -291 GLN 162 GLU 164 -292 GLN 162 GLU 165 -293 VAL 163 GLU 165 -294 VAL 163 ALA 166 -295 GLU 164 ALA 166 -296 GLU 165 GLY 167 -297 ALA 166 ASP 168 -298 ALA 166 LYS 169 -299 GLY 167 LYS 169 -300 ASP 168 LEU 170 -301 LEU 170 ALA 172 -302 LEU 170 ASP 173 -303 LEU 170 ASP 174 -304 PRO 171 ASP 173 -305 PRO 171 ASP 174 -306 PRO 171 LYS 175 -307 ALA 172 ASP 174 -308 ALA 172 LYS 175 -309 ASP 173 LYS 175 -310 ASP 173 THR 176 -311 ASP 174 THR 176 -312 ASP 174 ALA 177 -313 LYS 175 ALA 177 -314 LYS 175 ILE 178 -315 THR 176 ILE 178 -316 THR 176 GLU 179 -317 ALA 177 GLU 179 -318 ALA 177 SER 180 -319 ALA 177 ALA 181 -320 ILE 178 SER 180 -321 ILE 178 ALA 181 -322 ILE 178 LEU 182 -323 GLU 179 ALA 181 -324 GLU 179 LEU 182 -325 SER 180 LEU 182 -326 SER 180 THR 183 -327 ALA 181 THR 183 -328 ALA 181 ALA 184 -329 LEU 182 ALA 184 -330 LEU 182 LEU 185 -331 THR 183 LEU 185 -332 THR 183 GLU 186 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 ASP 193 ILE 197 -349 LYS 194 ALA 196 -350 LYS 194 ILE 197 -351 LYS 194 GLU 198 -352 ALA 195 ILE 197 -353 ALA 195 GLU 198 -354 ALA 195 ALA 199 -355 ALA 196 GLU 198 -356 ALA 196 ALA 199 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 LYS 200 LEU 204 -366 MET 201 GLU 203 -367 MET 201 LEU 204 -368 MET 201 ALA 205 -369 GLN 202 LEU 204 -370 GLN 202 ALA 205 -371 GLU 203 ALA 205 -372 GLU 203 GLN 206 -373 LEU 204 GLN 206 -374 LEU 204 VAL 207 -375 ALA 205 VAL 207 -376 ALA 205 SER 208 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.486140914405 - VDW energy between peptide-group centers: -377.521546717623 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.61749 - 2 VAL 7 ASN 28 -0.64560 - 3 VAL 7 THR 29 -0.65783 - 4 THR 8 LYS 27 -0.30518 - 5 PRO 9 LYS 27 -0.40383 - 6 LEU 10 ALA 26 -0.46828 - 7 LEU 10 GLN 55 -0.50544 - 8 LEU 10 GLY 56 -0.30575 - 9 SER 11 ILE 25 -0.72327 - 10 SER 11 GLN 55 -0.96435 - 11 LEU 12 THR 23 -0.44811 - 12 LEU 12 LEU 24 -0.38176 - 13 LEU 12 LEU 54 -0.60960 - 14 GLY 13 THR 22 -0.33027 - 15 GLY 13 VAL 53 -0.51252 - 16 ILE 14 MET 21 -0.37061 - 17 GLU 15 GLY 19 -0.54687 - 18 GLU 15 VAL 20 -0.87415 - 19 THR 16 GLY 18 -1.65318 - 20 GLY 19 ARG 60 -0.66336 - 21 VAL 20 LYS 59 -0.47137 - 22 VAL 20 ARG 60 -0.67503 - 23 ALA 26 ASN 28 -0.56304 - 24 PRO 32 ILE 91 -0.37784 - 25 THR 33 ASP 90 -0.48949 - 26 LYS 34 THR 88 -0.32327 - 27 LYS 34 PHE 89 -0.43959 - 28 HIS 35 THR 88 -0.45339 - 29 SER 36 VAL 87 -0.47138 - 30 PHE 39 ARG 219 -0.89351 - 31 THR 41 ARG 80 -0.31649 - 32 ALA 42 ARG 80 -0.31926 - 33 GLU 43 ASN 45 -0.61132 - 34 GLU 43 PRO 79 -0.79732 - 35 ASP 44 ALA 78 -0.30947 - 36 SER 47 ASP 73 -0.32290 - 37 SER 47 GLY 74 -0.38844 - 38 ALA 48 LEU 72 -0.42297 - 39 VAL 49 THR 223 -0.80579 - 40 SER 50 PHE 70 -0.65516 - 41 ILE 51 GLN 69 -0.77798 - 42 HIS 52 GLY 68 -0.63993 - 43 VAL 53 SER 66 -0.99734 - 44 LEU 54 ASN 64 -0.35906 - 45 LEU 54 LYS 65 -0.60969 - 46 GLN 55 ASN 64 -0.30108 - 47 ARG 60 ALA 62 -1.02749 - 48 ALA 61 ASP 63 -0.86798 - 49 ILE 85 ALA 101 -0.58606 - 50 ILE 85 LYS 102 -0.32560 - 51 PHE 89 HIS 98 -0.43671 - 52 ASP 90 LEU 97 -0.67263 - 53 ILE 91 GLY 95 -0.46212 - 54 ILE 91 ILE 96 -0.43869 - 55 ASP 92 ASP 94 -0.98721 - 56 ILE 96 ILE 114 -0.33905 - 57 LEU 97 THR 113 -0.49778 - 58 HIS 98 ILE 112 -0.56402 - 59 VAL 99 LYS 111 -0.47500 - 60 SER 100 GLU 109 -0.42893 - 61 SER 100 GLN 110 -0.50371 - 62 ALA 101 LYS 108 -0.35505 - 63 LYS 102 GLY 107 -0.62415 - 64 LYS 102 LYS 108 -0.31435 - 65 ASP 103 ASN 105 -0.68460 - 66 LYS 115 SER 117 -0.93042 - 67 LEU 120 GLU 124 -0.44112 - 68 ASN 121 ASP 123 -1.14070 - 69 ASN 121 GLU 124 -0.68794 - 70 GLU 122 GLU 124 -1.73069 - 71 GLU 122 ILE 125 -0.47611 - 72 ASP 123 ILE 125 -0.83133 - 73 ASP 123 GLN 126 -0.36791 - 74 GLU 124 GLN 126 -1.29488 - 75 GLU 124 LYS 127 -0.59372 - 76 ILE 125 LYS 127 -1.67558 - 77 ILE 125 MET 128 -0.45236 - 78 GLN 126 MET 128 -1.46081 - 79 GLN 126 VAL 129 -0.78398 - 80 LYS 127 VAL 129 -1.53078 - 81 LYS 127 ARG 130 -0.56023 - 82 MET 128 ARG 130 -0.85695 - 83 MET 128 ASP 131 -0.44595 - 84 VAL 129 ASP 131 -1.00873 - 85 ASP 131 GLU 133 -1.31105 - 86 ASP 131 ALA 134 -0.43223 - 87 ALA 132 ALA 134 -0.92909 - 88 ALA 132 ASN 135 -0.69862 - 89 GLU 133 ASN 135 -1.78033 - 90 ASN 135 GLU 137 -1.11057 - 91 ASN 135 ALA 138 -0.45628 - 92 ALA 136 ALA 138 -1.12314 - 93 ALA 136 ASP 139 -0.60914 - 94 GLU 137 ASP 139 -2.25439 - 95 GLU 137 ARG 140 -0.74105 - 96 ALA 138 ARG 140 -1.31207 - 97 ALA 138 LYS 141 -0.62228 - 98 ASP 139 LYS 141 -1.15688 - 99 ASP 139 PHE 142 -0.31947 -100 ARG 140 PHE 142 -0.58334 -101 ARG 140 GLU 143 -0.40298 -102 LYS 141 GLU 143 -1.45206 -103 LYS 141 GLU 144 -0.43176 -104 PHE 142 GLU 144 -0.90303 -105 PHE 142 LEU 145 -0.43000 -106 GLU 143 LEU 145 -1.73544 -107 GLU 143 VAL 146 -0.44371 -108 GLU 144 VAL 146 -0.70626 -109 GLU 144 GLN 147 -0.35090 -110 LEU 145 GLN 147 -1.08181 -111 LEU 145 THR 148 -0.30793 -112 VAL 146 THR 148 -0.60754 -113 VAL 146 ARG 149 -0.39365 -114 GLN 147 ARG 149 -1.13268 -115 GLN 147 ASN 150 -0.47139 -116 THR 148 ASN 150 -0.97036 -117 THR 148 GLN 151 -0.33880 -118 ARG 149 GLN 151 -1.76108 -119 ARG 149 GLY 152 -0.57824 -120 ASN 150 GLY 152 -1.09482 -121 ASN 150 ASP 153 -0.34319 -122 GLN 151 ASP 153 -1.12689 -123 GLN 151 HIS 154 -0.54589 -124 GLY 152 HIS 154 -2.01439 -125 GLY 152 LEU 155 -0.76296 -126 ASP 153 LEU 155 -1.21763 -127 ASP 153 LEU 156 -0.52752 -128 HIS 154 LEU 156 -1.01988 -129 HIS 154 HIS 157 -0.50011 -130 LEU 155 HIS 157 -0.92330 -131 LEU 155 SER 158 -0.52362 -132 LEU 156 SER 158 -1.03937 -133 LEU 156 THR 159 -0.55898 -134 HIS 157 THR 159 -0.98577 -135 SER 158 ARG 160 -0.51277 -136 SER 158 LYS 161 -0.35723 -137 THR 159 LYS 161 -1.18247 -138 THR 159 GLN 162 -0.31733 -139 ARG 160 GLN 162 -0.57275 -140 LYS 161 VAL 163 -1.28923 -141 LYS 161 GLU 164 -0.31752 -142 GLN 162 GLU 164 -0.61391 -143 VAL 163 GLU 165 -1.01085 -144 VAL 163 ALA 166 -0.46437 -145 GLU 164 ALA 166 -1.67732 -146 ALA 166 ASP 168 -1.04564 -147 ALA 166 LYS 169 -0.47036 -148 GLY 167 LYS 169 -0.71325 -149 PRO 171 ASP 173 -1.24136 -150 PRO 171 ASP 174 -0.62598 -151 ALA 172 ASP 174 -1.33100 -152 ALA 172 LYS 175 -0.45582 -153 ASP 173 LYS 175 -0.85343 -154 ASP 174 THR 176 -0.79351 -155 LYS 175 ALA 177 -0.78179 -156 LYS 175 ILE 178 -0.37110 -157 THR 176 ILE 178 -0.92722 -158 THR 176 GLU 179 -0.38362 -159 ALA 177 GLU 179 -1.00678 -160 ALA 177 SER 180 -0.58096 -161 ILE 178 SER 180 -1.49605 -162 ILE 178 ALA 181 -0.64739 -163 GLU 179 ALA 181 -1.02173 -164 GLU 179 LEU 182 -0.40307 -165 SER 180 LEU 182 -0.99847 -166 SER 180 THR 183 -0.39061 -167 ALA 181 THR 183 -1.04775 -168 ALA 181 ALA 184 -0.45945 -169 LEU 182 ALA 184 -1.15875 -170 LEU 182 LEU 185 -0.50200 -171 THR 183 LEU 185 -1.15978 -172 THR 183 GLU 186 -0.43890 -173 ALA 184 GLU 186 -1.12877 -174 ALA 184 THR 187 -0.53965 -175 LEU 185 THR 187 -1.26239 -176 LEU 185 ALA 188 -0.50938 -177 GLU 186 ALA 188 -1.02337 -178 GLU 186 LEU 189 -0.35680 -179 THR 187 LEU 189 -1.12407 -180 ALA 188 LYS 190 -0.76450 -181 ASP 193 ALA 195 -1.06364 -182 ASP 193 ALA 196 -0.41203 -183 LYS 194 ALA 196 -1.07758 -184 LYS 194 ILE 197 -0.59274 -185 ALA 195 ILE 197 -1.45395 -186 ALA 195 GLU 198 -0.80637 -187 ALA 196 GLU 198 -1.34970 -188 ALA 196 ALA 199 -0.35087 -189 ILE 197 ALA 199 -0.68010 -190 ILE 197 LYS 200 -0.33412 -191 GLU 198 LYS 200 -0.97198 -192 GLU 198 MET 201 -0.37951 -193 ALA 199 MET 201 -0.98665 -194 ALA 199 GLN 202 -0.53730 -195 LYS 200 GLN 202 -2.19626 -196 LYS 200 GLU 203 -0.65323 -197 MET 201 GLU 203 -1.12972 -198 MET 201 LEU 204 -0.48440 -199 GLN 202 LEU 204 -1.27578 -200 GLN 202 ALA 205 -0.61595 -201 GLU 203 ALA 205 -1.21877 -202 GLU 203 GLN 206 -0.38407 -203 LEU 204 GLN 206 -0.98091 -204 LEU 204 VAL 207 -0.42951 -205 ALA 205 VAL 207 -0.74245 -206 SER 208 LYS 210 -0.88692 -207 SER 208 LEU 211 -0.33549 -208 GLN 209 LEU 211 -0.77403 -209 GLN 209 MET 212 -0.34256 -210 LYS 210 MET 212 -1.29012 -211 LYS 210 GLU 213 -0.48365 -212 LEU 211 GLU 213 -1.20124 -213 LEU 211 ILE 214 -0.64001 -214 MET 212 ILE 214 -1.26611 -215 MET 212 ALA 215 -0.54570 -216 GLU 213 ALA 215 -0.90496 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.61749 - 2 VAL 7 THR 29 -0.65783 - 3 PRO 9 LYS 27 -0.40383 - 4 LEU 10 ALA 26 -0.46828 - 5 LEU 10 GLY 56 -0.30575 - 6 SER 11 ILE 25 -0.72327 - 7 SER 11 GLN 55 -0.96435 - 8 LEU 12 THR 23 -0.44811 - 9 LEU 12 LEU 54 -0.60960 - 10 GLY 13 THR 22 -0.33027 - 11 GLY 13 VAL 53 -0.51252 - 12 ILE 14 MET 21 -0.37061 - 13 GLU 15 VAL 20 -0.87415 - 14 THR 16 GLY 18 -1.65318 - 15 VAL 20 ARG 60 -0.67503 - 16 ALA 26 ASN 28 -0.56304 - 17 PRO 32 ILE 91 -0.37784 - 18 THR 33 ASP 90 -0.48949 - 19 LYS 34 PHE 89 -0.43959 - 20 HIS 35 THR 88 -0.45339 - 21 SER 36 VAL 87 -0.47138 - 22 PHE 39 ARG 219 -0.89351 - 23 ALA 42 ARG 80 -0.31926 - 24 GLU 43 ASN 45 -0.61132 - 25 GLU 43 PRO 79 -0.79732 - 26 ASP 44 ALA 78 -0.30947 - 27 SER 47 GLY 74 -0.38844 - 28 ALA 48 LEU 72 -0.42297 - 29 VAL 49 THR 223 -0.80579 - 30 SER 50 PHE 70 -0.65516 - 31 ILE 51 GLN 69 -0.77798 - 32 HIS 52 GLY 68 -0.63993 - 33 VAL 53 SER 66 -0.99734 - 34 LEU 54 LYS 65 -0.60969 - 35 GLN 55 ASN 64 -0.30108 - 36 ARG 60 ALA 62 -1.02749 - 37 ALA 61 ASP 63 -0.86798 - 38 ILE 85 ALA 101 -0.58606 - 39 PHE 89 HIS 98 -0.43671 - 40 ASP 90 LEU 97 -0.67263 - 41 ILE 91 GLY 95 -0.46212 - 42 ASP 92 ASP 94 -0.98721 - 43 ILE 96 ILE 114 -0.33905 - 44 LEU 97 THR 113 -0.49778 - 45 HIS 98 ILE 112 -0.56402 - 46 VAL 99 LYS 111 -0.47500 - 47 SER 100 GLN 110 -0.50371 - 48 ALA 101 LYS 108 -0.35505 - 49 LYS 102 GLY 107 -0.62415 - 50 ASP 103 ASN 105 -0.68460 - 51 LYS 115 SER 117 -0.93042 - 52 LEU 120 GLU 124 -0.44112 - 53 ASN 121 ASP 123 -1.14070 - 54 ASN 121 GLU 124 -0.68794 - 55 GLU 122 GLU 124 -1.73069 - 56 GLU 122 ILE 125 -0.47611 - 57 ASP 123 ILE 125 -0.83133 - 58 ASP 123 GLN 126 -0.36791 - 59 GLU 124 GLN 126 -1.29488 - 60 GLU 124 LYS 127 -0.59372 - 61 ILE 125 LYS 127 -1.67558 - 62 ILE 125 MET 128 -0.45236 - 63 GLN 126 MET 128 -1.46081 - 64 GLN 126 VAL 129 -0.78398 - 65 LYS 127 VAL 129 -1.53078 - 66 LYS 127 ARG 130 -0.56023 - 67 MET 128 ARG 130 -0.85695 - 68 MET 128 ASP 131 -0.44595 - 69 VAL 129 ASP 131 -1.00873 - 70 ASP 131 GLU 133 -1.31105 - 71 ASP 131 ALA 134 -0.43223 - 72 ALA 132 ALA 134 -0.92909 - 73 ALA 132 ASN 135 -0.69862 - 74 GLU 133 ASN 135 -1.78033 - 75 ASN 135 GLU 137 -1.11057 - 76 ASN 135 ALA 138 -0.45628 - 77 ALA 136 ALA 138 -1.12314 - 78 ALA 136 ASP 139 -0.60914 - 79 GLU 137 ASP 139 -2.25439 - 80 GLU 137 ARG 140 -0.74105 - 81 ALA 138 ARG 140 -1.31207 - 82 ALA 138 LYS 141 -0.62228 - 83 ASP 139 LYS 141 -1.15688 - 84 ASP 139 PHE 142 -0.31947 - 85 ARG 140 PHE 142 -0.58334 - 86 ARG 140 GLU 143 -0.40298 - 87 LYS 141 GLU 143 -1.45206 - 88 LYS 141 GLU 144 -0.43176 - 89 PHE 142 GLU 144 -0.90303 - 90 PHE 142 LEU 145 -0.43000 - 91 GLU 143 LEU 145 -1.73544 - 92 GLU 143 VAL 146 -0.44371 - 93 GLU 144 VAL 146 -0.70626 - 94 GLU 144 GLN 147 -0.35090 - 95 LEU 145 GLN 147 -1.08181 - 96 LEU 145 THR 148 -0.30793 - 97 VAL 146 THR 148 -0.60754 - 98 VAL 146 ARG 149 -0.39365 - 99 GLN 147 ARG 149 -1.13268 -100 GLN 147 ASN 150 -0.47139 -101 THR 148 ASN 150 -0.97036 -102 THR 148 GLN 151 -0.33880 -103 ARG 149 GLN 151 -1.76108 -104 ARG 149 GLY 152 -0.57824 -105 ASN 150 GLY 152 -1.09482 -106 ASN 150 ASP 153 -0.34319 -107 GLN 151 ASP 153 -1.12689 -108 GLN 151 HIS 154 -0.54589 -109 GLY 152 HIS 154 -2.01439 -110 GLY 152 LEU 155 -0.76296 -111 ASP 153 LEU 155 -1.21763 -112 ASP 153 LEU 156 -0.52752 -113 HIS 154 LEU 156 -1.01988 -114 HIS 154 HIS 157 -0.50011 -115 LEU 155 HIS 157 -0.92330 -116 LEU 155 SER 158 -0.52362 -117 LEU 156 SER 158 -1.03937 -118 LEU 156 THR 159 -0.55898 -119 HIS 157 THR 159 -0.98577 -120 SER 158 ARG 160 -0.51277 -121 SER 158 LYS 161 -0.35723 -122 THR 159 LYS 161 -1.18247 -123 THR 159 GLN 162 -0.31733 -124 ARG 160 GLN 162 -0.57275 -125 LYS 161 VAL 163 -1.28923 -126 LYS 161 GLU 164 -0.31752 -127 GLN 162 GLU 164 -0.61391 -128 VAL 163 GLU 165 -1.01085 -129 VAL 163 ALA 166 -0.46437 -130 GLU 164 ALA 166 -1.67732 -131 ALA 166 ASP 168 -1.04564 -132 ALA 166 LYS 169 -0.47036 -133 GLY 167 LYS 169 -0.71325 -134 PRO 171 ASP 173 -1.24136 -135 PRO 171 ASP 174 -0.62598 -136 ALA 172 ASP 174 -1.33100 -137 ALA 172 LYS 175 -0.45582 -138 ASP 173 LYS 175 -0.85343 -139 ASP 174 THR 176 -0.79351 -140 LYS 175 ALA 177 -0.78179 -141 LYS 175 ILE 178 -0.37110 -142 THR 176 ILE 178 -0.92722 -143 THR 176 GLU 179 -0.38362 -144 ALA 177 GLU 179 -1.00678 -145 ALA 177 SER 180 -0.58096 -146 ILE 178 SER 180 -1.49605 -147 ILE 178 ALA 181 -0.64739 -148 GLU 179 ALA 181 -1.02173 -149 GLU 179 LEU 182 -0.40307 -150 SER 180 LEU 182 -0.99847 -151 SER 180 THR 183 -0.39061 -152 ALA 181 THR 183 -1.04775 -153 ALA 181 ALA 184 -0.45945 -154 LEU 182 ALA 184 -1.15875 -155 LEU 182 LEU 185 -0.50200 -156 THR 183 LEU 185 -1.15978 -157 THR 183 GLU 186 -0.43890 -158 ALA 184 GLU 186 -1.12877 -159 ALA 184 THR 187 -0.53965 -160 LEU 185 THR 187 -1.26239 -161 LEU 185 ALA 188 -0.50938 -162 GLU 186 ALA 188 -1.02337 -163 GLU 186 LEU 189 -0.35680 -164 THR 187 LEU 189 -1.12407 -165 ALA 188 LYS 190 -0.76450 -166 ASP 193 ALA 195 -1.06364 -167 ASP 193 ALA 196 -0.41203 -168 LYS 194 ALA 196 -1.07758 -169 LYS 194 ILE 197 -0.59274 -170 ALA 195 ILE 197 -1.45395 -171 ALA 195 GLU 198 -0.80637 -172 ALA 196 GLU 198 -1.34970 -173 ALA 196 ALA 199 -0.35087 -174 ILE 197 ALA 199 -0.68010 -175 ILE 197 LYS 200 -0.33412 -176 GLU 198 LYS 200 -0.97198 -177 GLU 198 MET 201 -0.37951 -178 ALA 199 MET 201 -0.98665 -179 ALA 199 GLN 202 -0.53730 -180 LYS 200 GLN 202 -2.19626 -181 LYS 200 GLU 203 -0.65323 -182 MET 201 GLU 203 -1.12972 -183 MET 201 LEU 204 -0.48440 -184 GLN 202 LEU 204 -1.27578 -185 GLN 202 ALA 205 -0.61595 -186 GLU 203 ALA 205 -1.21877 -187 GLU 203 GLN 206 -0.38407 -188 LEU 204 GLN 206 -0.98091 -189 LEU 204 VAL 207 -0.42951 -190 ALA 205 VAL 207 -0.74245 -191 SER 208 LYS 210 -0.88692 -192 SER 208 LEU 211 -0.33549 -193 GLN 209 LEU 211 -0.77403 -194 GLN 209 MET 212 -0.34256 -195 LYS 210 MET 212 -1.29012 -196 LYS 210 GLU 213 -0.48365 -197 LEU 211 GLU 213 -1.20124 -198 LEU 211 ILE 214 -0.64001 -199 MET 212 ILE 214 -1.26611 -200 MET 212 ALA 215 -0.54570 -201 GLU 213 ALA 215 -0.90496 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 52 55 66 63 -antiparallel beta 8 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.403363666127310 1 - roznica 0.401775120127502 1 - roznica 0.400198168614864 1 - roznica 0.398633946651535 1 - roznica 0.397083549865753 1 - roznica 0.395548040297779 1 - roznica 0.394028451473659 1 - roznica 0.392525792637051 1 - roznica 0.391041052083812 1 - roznica 0.389575199533596 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 ASN 45 PRO 77 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 ASN 105 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 SER 106 LYS 108 -188 ILE 114 ALA 116 -189 ILE 114 SER 117 -190 LYS 115 SER 117 -191 ALA 116 SER 118 -192 LEU 120 GLU 122 -193 LEU 120 ASP 123 -194 LEU 120 GLU 124 -195 ASN 121 ASP 123 -196 ASN 121 GLU 124 -197 ASN 121 ILE 125 -198 GLU 122 GLU 124 -199 GLU 122 ILE 125 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 ALA 134 ALA 136 -225 ASN 135 GLU 137 -226 ASN 135 ALA 138 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 GLU 137 ASP 139 -230 GLU 137 ARG 140 -231 GLU 137 LYS 141 -232 ALA 138 ARG 140 -233 ALA 138 LYS 141 -234 ALA 138 PHE 142 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ASP 139 GLU 143 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 LYS 141 GLU 143 -241 LYS 141 GLU 144 -242 PHE 142 GLU 144 -243 PHE 142 LEU 145 -244 GLU 143 LEU 145 -245 GLU 143 VAL 146 -246 GLU 144 VAL 146 -247 GLU 144 GLN 147 -248 LEU 145 GLN 147 -249 LEU 145 THR 148 -250 LEU 145 ARG 149 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 ASP 193 ILE 197 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 LYS 200 LEU 204 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.498790790596 - VDW energy between peptide-group centers: -384.680727026618 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.62044 - 2 VAL 7 ASN 28 -0.65144 - 3 VAL 7 THR 29 -0.64918 - 4 THR 8 LYS 27 -0.30714 - 5 PRO 9 LYS 27 -0.40593 - 6 LEU 10 ALA 26 -0.46130 - 7 LEU 10 GLN 55 -0.50331 - 8 LEU 10 GLY 56 -0.30718 - 9 SER 11 ILE 25 -0.72408 - 10 SER 11 GLN 55 -0.96243 - 11 LEU 12 THR 23 -0.45195 - 12 LEU 12 LEU 24 -0.38148 - 13 LEU 12 LEU 54 -0.61913 - 14 GLY 13 THR 22 -0.32964 - 15 GLY 13 VAL 53 -0.51776 - 16 ILE 14 MET 21 -0.36982 - 17 GLU 15 GLY 19 -0.54472 - 18 GLU 15 VAL 20 -0.88616 - 19 THR 16 GLY 18 -1.60999 - 20 GLY 19 ARG 60 -0.66664 - 21 VAL 20 LYS 59 -0.46206 - 22 VAL 20 ARG 60 -0.67182 - 23 ALA 26 ASN 28 -0.55600 - 24 PRO 32 ILE 91 -0.38045 - 25 THR 33 ASP 90 -0.48764 - 26 LYS 34 THR 88 -0.32635 - 27 LYS 34 PHE 89 -0.44875 - 28 HIS 35 THR 88 -0.45995 - 29 SER 36 VAL 87 -0.46347 - 30 PHE 39 ARG 219 -0.89367 - 31 THR 41 ARG 80 -0.31778 - 32 GLU 43 ASN 45 -0.63746 - 33 GLU 43 PRO 79 -0.69656 - 34 ASP 44 ALA 78 -0.30784 - 35 SER 47 ASP 73 -0.32307 - 36 SER 47 GLY 74 -0.37773 - 37 ALA 48 LEU 72 -0.41695 - 38 VAL 49 THR 223 -0.79448 - 39 SER 50 PHE 70 -0.66716 - 40 ILE 51 GLN 69 -0.79457 - 41 HIS 52 GLY 68 -0.64230 - 42 VAL 53 SER 66 -0.99210 - 43 LEU 54 ASN 64 -0.35964 - 44 LEU 54 LYS 65 -0.60885 - 45 GLN 55 ASN 64 -0.30092 - 46 ARG 60 ALA 62 -1.01204 - 47 ALA 61 ASP 63 -0.86733 - 48 ILE 85 ALA 101 -0.57755 - 49 ILE 85 LYS 102 -0.31715 - 50 PHE 89 HIS 98 -0.43485 - 51 ASP 90 LEU 97 -0.67382 - 52 ILE 91 GLY 95 -0.46255 - 53 ILE 91 ILE 96 -0.43735 - 54 ASP 92 ASP 94 -0.97807 - 55 ILE 96 ILE 114 -0.34345 - 56 LEU 97 THR 113 -0.50001 - 57 HIS 98 ILE 112 -0.56248 - 58 VAL 99 LYS 111 -0.47513 - 59 SER 100 GLU 109 -0.42068 - 60 SER 100 GLN 110 -0.50699 - 61 ALA 101 LYS 108 -0.35678 - 62 LYS 102 GLY 107 -0.62788 - 63 LYS 102 LYS 108 -0.31161 - 64 ASP 103 ASN 105 -0.67300 - 65 LYS 115 SER 117 -0.91401 - 66 LEU 120 GLU 124 -0.42390 - 67 ASN 121 ASP 123 -1.10095 - 68 ASN 121 GLU 124 -0.61302 - 69 GLU 122 GLU 124 -1.52494 - 70 GLU 122 ILE 125 -0.46854 - 71 ASP 123 ILE 125 -0.89853 - 72 ASP 123 GLN 126 -0.39868 - 73 GLU 124 GLN 126 -1.41081 - 74 GLU 124 LYS 127 -0.60092 - 75 ILE 125 LYS 127 -1.58006 - 76 ILE 125 MET 128 -0.44583 - 77 GLN 126 MET 128 -1.36118 - 78 GLN 126 VAL 129 -0.74611 - 79 LYS 127 VAL 129 -1.61957 - 80 LYS 127 ARG 130 -0.57169 - 81 MET 128 ARG 130 -0.86433 - 82 MET 128 ASP 131 -0.44535 - 83 VAL 129 ASP 131 -0.99638 - 84 ASP 131 GLU 133 -1.38682 - 85 ASP 131 ALA 134 -0.44427 - 86 ALA 132 ALA 134 -0.94195 - 87 ALA 132 ASN 135 -0.63729 - 88 GLU 133 ASN 135 -1.51548 - 89 ASN 135 GLU 137 -1.18145 - 90 ASN 135 ALA 138 -0.47762 - 91 ALA 136 ALA 138 -1.12044 - 92 ALA 136 ASP 139 -0.59677 - 93 GLU 137 ASP 139 -2.05086 - 94 GLU 137 ARG 140 -0.69833 - 95 ALA 138 ARG 140 -1.32984 - 96 ALA 138 LYS 141 -0.61357 - 97 ASP 139 LYS 141 -1.14389 - 98 ASP 139 PHE 142 -0.34378 - 99 ARG 140 PHE 142 -0.62927 -100 ARG 140 GLU 143 -0.42484 -101 LYS 141 GLU 143 -1.49860 -102 LYS 141 GLU 144 -0.42901 -103 PHE 142 GLU 144 -0.88574 -104 PHE 142 LEU 145 -0.41781 -105 GLU 143 LEU 145 -1.58027 -106 GLU 143 VAL 146 -0.42666 -107 GLU 144 VAL 146 -0.73214 -108 GLU 144 GLN 147 -0.35209 -109 LEU 145 GLN 147 -1.06775 -110 LEU 145 THR 148 -0.32747 -111 VAL 146 THR 148 -0.63354 -112 VAL 146 ARG 149 -0.41343 -113 GLN 147 ARG 149 -1.18590 -114 GLN 147 ASN 150 -0.47775 -115 THR 148 ASN 150 -0.96242 -116 THR 148 GLN 151 -0.34176 -117 ARG 149 GLN 151 -1.61680 -118 ARG 149 GLY 152 -0.54922 -119 ASN 150 GLY 152 -1.09921 -120 ASN 150 ASP 153 -0.34894 -121 GLN 151 ASP 153 -1.14190 -122 GLN 151 HIS 154 -0.55120 -123 GLY 152 HIS 154 -1.97922 -124 GLY 152 LEU 155 -0.75999 -125 ASP 153 LEU 155 -1.21352 -126 ASP 153 LEU 156 -0.52718 -127 HIS 154 LEU 156 -1.03114 -128 HIS 154 HIS 157 -0.50673 -129 LEU 155 HIS 157 -0.92882 -130 LEU 155 SER 158 -0.52203 -131 LEU 156 SER 158 -1.02173 -132 LEU 156 THR 159 -0.53903 -133 HIS 157 THR 159 -0.98414 -134 SER 158 ARG 160 -0.54840 -135 SER 158 LYS 161 -0.37924 -136 THR 159 LYS 161 -1.22456 -137 THR 159 GLN 162 -0.31769 -138 ARG 160 GLN 162 -0.57665 -139 LYS 161 VAL 163 -1.20200 -140 LYS 161 GLU 164 -0.32426 -141 GLN 162 GLU 164 -0.68934 -142 VAL 163 GLU 165 -1.07392 -143 VAL 163 ALA 166 -0.46960 -144 GLU 164 ALA 166 -1.53141 -145 ALA 166 ASP 168 -1.04170 -146 ALA 166 LYS 169 -0.46465 -147 GLY 167 LYS 169 -0.70277 -148 PRO 171 ASP 173 -1.22075 -149 PRO 171 ASP 174 -0.62501 -150 ALA 172 ASP 174 -1.34482 -151 ALA 172 LYS 175 -0.46046 -152 ASP 173 LYS 175 -0.85404 -153 ASP 174 THR 176 -0.78865 -154 LYS 175 ALA 177 -0.79133 -155 LYS 175 ILE 178 -0.37521 -156 THR 176 ILE 178 -0.92558 -157 THR 176 GLU 179 -0.38281 -158 ALA 177 GLU 179 -1.01393 -159 ALA 177 SER 180 -0.57231 -160 ILE 178 SER 180 -1.45835 -161 ILE 178 ALA 181 -0.64436 -162 GLU 179 ALA 181 -1.03930 -163 GLU 179 LEU 182 -0.40633 -164 SER 180 LEU 182 -1.00202 -165 SER 180 THR 183 -0.39391 -166 ALA 181 THR 183 -1.04291 -167 ALA 181 ALA 184 -0.45833 -168 LEU 182 ALA 184 -1.15703 -169 LEU 182 LEU 185 -0.50060 -170 THR 183 LEU 185 -1.15168 -171 THR 183 GLU 186 -0.43603 -172 ALA 184 GLU 186 -1.11283 -173 ALA 184 THR 187 -0.54403 -174 LEU 185 THR 187 -1.27828 -175 LEU 185 ALA 188 -0.51434 -176 GLU 186 ALA 188 -1.02073 -177 GLU 186 LEU 189 -0.35441 -178 THR 187 LEU 189 -1.11294 -179 ALA 188 LYS 190 -0.74671 -180 ASP 193 ALA 195 -1.06323 -181 ASP 193 ALA 196 -0.41604 -182 LYS 194 ALA 196 -1.09788 -183 LYS 194 ILE 197 -0.59269 -184 ALA 195 ILE 197 -1.43186 -185 ALA 195 GLU 198 -0.79224 -186 ALA 196 GLU 198 -1.33724 -187 ALA 196 ALA 199 -0.35406 -188 ILE 197 ALA 199 -0.69028 -189 ILE 197 LYS 200 -0.34621 -190 GLU 198 LYS 200 -1.02043 -191 GLU 198 MET 201 -0.38640 -192 ALA 199 MET 201 -0.96507 -193 ALA 199 GLN 202 -0.52250 -194 LYS 200 GLN 202 -2.08875 -195 LYS 200 GLU 203 -0.63323 -196 MET 201 GLU 203 -1.12370 -197 MET 201 LEU 204 -0.48958 -198 GLN 202 LEU 204 -1.30126 -199 GLN 202 ALA 205 -0.62894 -200 GLU 203 ALA 205 -1.23574 -201 GLU 203 GLN 206 -0.38348 -202 LEU 204 GLN 206 -0.96549 -203 LEU 204 VAL 207 -0.42531 -204 ALA 205 VAL 207 -0.74392 -205 SER 208 LYS 210 -0.88520 -206 SER 208 LEU 211 -0.33965 -207 GLN 209 LEU 211 -0.78439 -208 GLN 209 MET 212 -0.34511 -209 LYS 210 MET 212 -1.28059 -210 LYS 210 GLU 213 -0.47924 -211 LEU 211 GLU 213 -1.19020 -212 LEU 211 ILE 214 -0.63081 -213 MET 212 ILE 214 -1.24936 -214 MET 212 ALA 215 -0.54704 -215 GLU 213 ALA 215 -0.92289 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.62044 - 2 VAL 7 ASN 28 -0.65144 - 3 PRO 9 LYS 27 -0.40593 - 4 LEU 10 ALA 26 -0.46130 - 5 LEU 10 GLY 56 -0.30718 - 6 SER 11 ILE 25 -0.72408 - 7 SER 11 GLN 55 -0.96243 - 8 LEU 12 THR 23 -0.45195 - 9 LEU 12 LEU 54 -0.61913 - 10 GLY 13 THR 22 -0.32964 - 11 GLY 13 VAL 53 -0.51776 - 12 ILE 14 MET 21 -0.36982 - 13 GLU 15 VAL 20 -0.88616 - 14 THR 16 GLY 18 -1.60999 - 15 VAL 20 ARG 60 -0.67182 - 16 ALA 26 ASN 28 -0.55600 - 17 PRO 32 ILE 91 -0.38045 - 18 THR 33 ASP 90 -0.48764 - 19 LYS 34 PHE 89 -0.44875 - 20 HIS 35 THR 88 -0.45995 - 21 SER 36 VAL 87 -0.46347 - 22 PHE 39 ARG 219 -0.89367 - 23 THR 41 ARG 80 -0.31778 - 24 GLU 43 ASN 45 -0.63746 - 25 GLU 43 PRO 79 -0.69656 - 26 ASP 44 ALA 78 -0.30784 - 27 SER 47 GLY 74 -0.37773 - 28 ALA 48 LEU 72 -0.41695 - 29 VAL 49 THR 223 -0.79448 - 30 SER 50 PHE 70 -0.66716 - 31 ILE 51 GLN 69 -0.79457 - 32 HIS 52 GLY 68 -0.64230 - 33 VAL 53 SER 66 -0.99210 - 34 LEU 54 LYS 65 -0.60885 - 35 GLN 55 ASN 64 -0.30092 - 36 ARG 60 ALA 62 -1.01204 - 37 ALA 61 ASP 63 -0.86733 - 38 ILE 85 ALA 101 -0.57755 - 39 PHE 89 HIS 98 -0.43485 - 40 ASP 90 LEU 97 -0.67382 - 41 ILE 91 GLY 95 -0.46255 - 42 ASP 92 ASP 94 -0.97807 - 43 ILE 96 ILE 114 -0.34345 - 44 LEU 97 THR 113 -0.50001 - 45 HIS 98 ILE 112 -0.56248 - 46 VAL 99 LYS 111 -0.47513 - 47 SER 100 GLN 110 -0.50699 - 48 ALA 101 LYS 108 -0.35678 - 49 LYS 102 GLY 107 -0.62788 - 50 ASP 103 ASN 105 -0.67300 - 51 LYS 115 SER 117 -0.91401 - 52 LEU 120 GLU 124 -0.42390 - 53 ASN 121 ASP 123 -1.10095 - 54 ASN 121 GLU 124 -0.61302 - 55 GLU 122 GLU 124 -1.52494 - 56 GLU 122 ILE 125 -0.46854 - 57 ASP 123 ILE 125 -0.89853 - 58 ASP 123 GLN 126 -0.39868 - 59 GLU 124 GLN 126 -1.41081 - 60 GLU 124 LYS 127 -0.60092 - 61 ILE 125 LYS 127 -1.58006 - 62 ILE 125 MET 128 -0.44583 - 63 GLN 126 MET 128 -1.36118 - 64 GLN 126 VAL 129 -0.74611 - 65 LYS 127 VAL 129 -1.61957 - 66 LYS 127 ARG 130 -0.57169 - 67 MET 128 ARG 130 -0.86433 - 68 MET 128 ASP 131 -0.44535 - 69 VAL 129 ASP 131 -0.99638 - 70 ASP 131 GLU 133 -1.38682 - 71 ASP 131 ALA 134 -0.44427 - 72 ALA 132 ALA 134 -0.94195 - 73 ALA 132 ASN 135 -0.63729 - 74 GLU 133 ASN 135 -1.51548 - 75 ASN 135 GLU 137 -1.18145 - 76 ASN 135 ALA 138 -0.47762 - 77 ALA 136 ALA 138 -1.12044 - 78 ALA 136 ASP 139 -0.59677 - 79 GLU 137 ASP 139 -2.05086 - 80 GLU 137 ARG 140 -0.69833 - 81 ALA 138 ARG 140 -1.32984 - 82 ALA 138 LYS 141 -0.61357 - 83 ASP 139 LYS 141 -1.14389 - 84 ASP 139 PHE 142 -0.34378 - 85 ARG 140 PHE 142 -0.62927 - 86 ARG 140 GLU 143 -0.42484 - 87 LYS 141 GLU 143 -1.49860 - 88 LYS 141 GLU 144 -0.42901 - 89 PHE 142 GLU 144 -0.88574 - 90 PHE 142 LEU 145 -0.41781 - 91 GLU 143 LEU 145 -1.58027 - 92 GLU 143 VAL 146 -0.42666 - 93 GLU 144 VAL 146 -0.73214 - 94 GLU 144 GLN 147 -0.35209 - 95 LEU 145 GLN 147 -1.06775 - 96 LEU 145 THR 148 -0.32747 - 97 VAL 146 THR 148 -0.63354 - 98 VAL 146 ARG 149 -0.41343 - 99 GLN 147 ARG 149 -1.18590 -100 GLN 147 ASN 150 -0.47775 -101 THR 148 ASN 150 -0.96242 -102 THR 148 GLN 151 -0.34176 -103 ARG 149 GLN 151 -1.61680 -104 ARG 149 GLY 152 -0.54922 -105 ASN 150 GLY 152 -1.09921 -106 ASN 150 ASP 153 -0.34894 -107 GLN 151 ASP 153 -1.14190 -108 GLN 151 HIS 154 -0.55120 -109 GLY 152 HIS 154 -1.97922 -110 GLY 152 LEU 155 -0.75999 -111 ASP 153 LEU 155 -1.21352 -112 ASP 153 LEU 156 -0.52718 -113 HIS 154 LEU 156 -1.03114 -114 HIS 154 HIS 157 -0.50673 -115 LEU 155 HIS 157 -0.92882 -116 LEU 155 SER 158 -0.52203 -117 LEU 156 SER 158 -1.02173 -118 LEU 156 THR 159 -0.53903 -119 HIS 157 THR 159 -0.98414 -120 SER 158 ARG 160 -0.54840 -121 SER 158 LYS 161 -0.37924 -122 THR 159 LYS 161 -1.22456 -123 THR 159 GLN 162 -0.31769 -124 ARG 160 GLN 162 -0.57665 -125 LYS 161 VAL 163 -1.20200 -126 LYS 161 GLU 164 -0.32426 -127 GLN 162 GLU 164 -0.68934 -128 VAL 163 GLU 165 -1.07392 -129 VAL 163 ALA 166 -0.46960 -130 GLU 164 ALA 166 -1.53141 -131 ALA 166 ASP 168 -1.04170 -132 ALA 166 LYS 169 -0.46465 -133 GLY 167 LYS 169 -0.70277 -134 PRO 171 ASP 173 -1.22075 -135 PRO 171 ASP 174 -0.62501 -136 ALA 172 ASP 174 -1.34482 -137 ALA 172 LYS 175 -0.46046 -138 ASP 173 LYS 175 -0.85404 -139 ASP 174 THR 176 -0.78865 -140 LYS 175 ALA 177 -0.79133 -141 LYS 175 ILE 178 -0.37521 -142 THR 176 ILE 178 -0.92558 -143 THR 176 GLU 179 -0.38281 -144 ALA 177 GLU 179 -1.01393 -145 ALA 177 SER 180 -0.57231 -146 ILE 178 SER 180 -1.45835 -147 ILE 178 ALA 181 -0.64436 -148 GLU 179 ALA 181 -1.03930 -149 GLU 179 LEU 182 -0.40633 -150 SER 180 LEU 182 -1.00202 -151 SER 180 THR 183 -0.39391 -152 ALA 181 THR 183 -1.04291 -153 ALA 181 ALA 184 -0.45833 -154 LEU 182 ALA 184 -1.15703 -155 LEU 182 LEU 185 -0.50060 -156 THR 183 LEU 185 -1.15168 -157 THR 183 GLU 186 -0.43603 -158 ALA 184 GLU 186 -1.11283 -159 ALA 184 THR 187 -0.54403 -160 LEU 185 THR 187 -1.27828 -161 LEU 185 ALA 188 -0.51434 -162 GLU 186 ALA 188 -1.02073 -163 GLU 186 LEU 189 -0.35441 -164 THR 187 LEU 189 -1.11294 -165 ALA 188 LYS 190 -0.74671 -166 ASP 193 ALA 195 -1.06323 -167 ASP 193 ALA 196 -0.41604 -168 LYS 194 ALA 196 -1.09788 -169 LYS 194 ILE 197 -0.59269 -170 ALA 195 ILE 197 -1.43186 -171 ALA 195 GLU 198 -0.79224 -172 ALA 196 GLU 198 -1.33724 -173 ALA 196 ALA 199 -0.35406 -174 ILE 197 ALA 199 -0.69028 -175 ILE 197 LYS 200 -0.34621 -176 GLU 198 LYS 200 -1.02043 -177 GLU 198 MET 201 -0.38640 -178 ALA 199 MET 201 -0.96507 -179 ALA 199 GLN 202 -0.52250 -180 LYS 200 GLN 202 -2.08875 -181 LYS 200 GLU 203 -0.63323 -182 MET 201 GLU 203 -1.12370 -183 MET 201 LEU 204 -0.48958 -184 GLN 202 LEU 204 -1.30126 -185 GLN 202 ALA 205 -0.62894 -186 GLU 203 ALA 205 -1.23574 -187 GLU 203 GLN 206 -0.38348 -188 LEU 204 GLN 206 -0.96549 -189 LEU 204 VAL 207 -0.42531 -190 ALA 205 VAL 207 -0.74392 -191 SER 208 LYS 210 -0.88520 -192 SER 208 LEU 211 -0.33965 -193 GLN 209 LEU 211 -0.78439 -194 GLN 209 MET 212 -0.34511 -195 LYS 210 MET 212 -1.28059 -196 LYS 210 GLU 213 -0.47924 -197 LEU 211 GLU 213 -1.19020 -198 LEU 211 ILE 214 -0.63081 -199 MET 212 ILE 214 -1.24936 -200 MET 212 ALA 215 -0.54704 -201 GLU 213 ALA 215 -0.92289 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.388129584590647 1 - roznica 0.386704743606567 1 - roznica 0.385301594819138 1 - roznica 0.383921038165748 1 - roznica 0.382563953205442 1 - roznica 0.381231196284502 1 - roznica 0.379923596989315 1 - roznica 0.378641954011065 1 - roznica 0.377387030487953 1 - roznica 0.376159549006564 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 ASN 45 PRO 77 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 ASN 105 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 SER 106 LYS 108 -188 ILE 114 ALA 116 -189 ILE 114 SER 117 -190 LYS 115 SER 117 -191 ALA 116 SER 118 -192 LEU 120 GLU 122 -193 LEU 120 ASP 123 -194 LEU 120 GLU 124 -195 ASN 121 ASP 123 -196 ASN 121 GLU 124 -197 ASN 121 ILE 125 -198 GLU 122 GLU 124 -199 GLU 122 ILE 125 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 ALA 134 ALA 136 -225 ASN 135 GLU 137 -226 ASN 135 ALA 138 -227 ASN 135 ASP 139 -228 ALA 136 ALA 138 -229 ALA 136 ASP 139 -230 GLU 137 ASP 139 -231 GLU 137 ARG 140 -232 GLU 137 LYS 141 -233 ALA 138 ARG 140 -234 ALA 138 LYS 141 -235 ALA 138 PHE 142 -236 ASP 139 LYS 141 -237 ASP 139 PHE 142 -238 ASP 139 GLU 143 -239 ARG 140 PHE 142 -240 ARG 140 GLU 143 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 LEU 145 GLN 147 -250 LEU 145 THR 148 -251 LEU 145 ARG 149 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLN 151 LEU 155 -266 GLY 152 HIS 154 -267 GLY 152 LEU 155 -268 GLY 152 LEU 156 -269 ASP 153 LEU 155 -270 ASP 153 LEU 156 -271 ASP 153 HIS 157 -272 HIS 154 LEU 156 -273 HIS 154 HIS 157 -274 HIS 154 SER 158 -275 LEU 155 HIS 157 -276 LEU 155 SER 158 -277 LEU 155 THR 159 -278 LEU 156 SER 158 -279 LEU 156 THR 159 -280 HIS 157 THR 159 -281 HIS 157 ARG 160 -282 SER 158 ARG 160 -283 SER 158 LYS 161 -284 SER 158 GLN 162 -285 THR 159 LYS 161 -286 THR 159 GLN 162 -287 ARG 160 GLN 162 -288 ARG 160 VAL 163 -289 LYS 161 VAL 163 -290 LYS 161 GLU 164 -291 GLN 162 GLU 164 -292 GLN 162 GLU 165 -293 VAL 163 GLU 165 -294 VAL 163 ALA 166 -295 GLU 164 ALA 166 -296 GLU 165 GLY 167 -297 ALA 166 ASP 168 -298 ALA 166 LYS 169 -299 GLY 167 LYS 169 -300 ASP 168 LEU 170 -301 LEU 170 ALA 172 -302 LEU 170 ASP 173 -303 LEU 170 ASP 174 -304 PRO 171 ASP 173 -305 PRO 171 ASP 174 -306 PRO 171 LYS 175 -307 ALA 172 ASP 174 -308 ALA 172 LYS 175 -309 ASP 173 LYS 175 -310 ASP 173 THR 176 -311 ASP 174 THR 176 -312 ASP 174 ALA 177 -313 LYS 175 ALA 177 -314 LYS 175 ILE 178 -315 THR 176 ILE 178 -316 THR 176 GLU 179 -317 ALA 177 GLU 179 -318 ALA 177 SER 180 -319 ALA 177 ALA 181 -320 ILE 178 SER 180 -321 ILE 178 ALA 181 -322 ILE 178 LEU 182 -323 GLU 179 ALA 181 -324 GLU 179 LEU 182 -325 SER 180 LEU 182 -326 SER 180 THR 183 -327 ALA 181 THR 183 -328 ALA 181 ALA 184 -329 LEU 182 ALA 184 -330 LEU 182 LEU 185 -331 THR 183 LEU 185 -332 THR 183 GLU 186 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 LYS 200 LEU 204 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -210.634496590577 - VDW energy between peptide-group centers: -389.625138627510 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.61933 - 2 VAL 7 ASN 28 -0.65826 - 3 VAL 7 THR 29 -0.64084 - 4 THR 8 LYS 27 -0.30861 - 5 PRO 9 LYS 27 -0.40838 - 6 LEU 10 ALA 26 -0.45442 - 7 LEU 10 GLN 55 -0.50132 - 8 LEU 10 GLY 56 -0.30862 - 9 SER 11 ILE 25 -0.72440 - 10 SER 11 GLN 55 -0.96131 - 11 LEU 12 THR 23 -0.45645 - 12 LEU 12 LEU 24 -0.38066 - 13 LEU 12 LEU 54 -0.62718 - 14 GLY 13 THR 22 -0.33041 - 15 GLY 13 VAL 53 -0.52565 - 16 ILE 14 MET 21 -0.37078 - 17 GLU 15 GLY 19 -0.54057 - 18 GLU 15 VAL 20 -0.89706 - 19 THR 16 GLY 18 -1.55380 - 20 GLY 19 ARG 60 -0.66581 - 21 VAL 20 LYS 59 -0.45176 - 22 VAL 20 ARG 60 -0.66440 - 23 ALA 26 ASN 28 -0.54496 - 24 PRO 32 ILE 91 -0.38219 - 25 THR 33 ASP 90 -0.48524 - 26 LYS 34 THR 88 -0.32951 - 27 LYS 34 PHE 89 -0.45777 - 28 HIS 35 THR 88 -0.46622 - 29 SER 36 VAL 87 -0.45557 - 30 PHE 39 ARG 219 -0.89303 - 31 THR 41 ARG 80 -0.31836 - 32 GLU 43 ASN 45 -0.66637 - 33 GLU 43 PRO 79 -0.61004 - 34 ASP 44 ALA 78 -0.30634 - 35 SER 47 ASP 73 -0.32426 - 36 SER 47 GLY 74 -0.36621 - 37 ALA 48 LEU 72 -0.41195 - 38 VAL 49 THR 223 -0.78505 - 39 SER 50 PHE 70 -0.68112 - 40 ILE 51 GLN 69 -0.81510 - 41 HIS 52 GLY 68 -0.64326 - 42 VAL 53 SER 66 -0.98447 - 43 LEU 54 ASN 64 -0.36062 - 44 LEU 54 LYS 65 -0.60598 - 45 GLN 55 ASN 64 -0.30073 - 46 ARG 60 ALA 62 -0.99679 - 47 ALA 61 ASP 63 -0.86584 - 48 ILE 85 ALA 101 -0.57343 - 49 ILE 85 LYS 102 -0.30873 - 50 PHE 89 HIS 98 -0.43083 - 51 ASP 90 LEU 97 -0.67602 - 52 ILE 91 GLY 95 -0.46441 - 53 ILE 91 ILE 96 -0.43539 - 54 ASP 92 ASP 94 -0.97072 - 55 ILE 96 ILE 114 -0.34714 - 56 LEU 97 THR 113 -0.50382 - 57 HIS 98 ILE 112 -0.55864 - 58 VAL 99 LYS 111 -0.47686 - 59 SER 100 GLU 109 -0.41563 - 60 SER 100 GLN 110 -0.50673 - 61 ALA 101 LYS 108 -0.35950 - 62 LYS 102 GLY 107 -0.63089 - 63 LYS 102 LYS 108 -0.30873 - 64 ASP 103 ASN 105 -0.66837 - 65 LYS 115 SER 117 -0.90217 - 66 LEU 120 GLU 124 -0.40775 - 67 ASN 121 ASP 123 -1.05890 - 68 ASN 121 GLU 124 -0.54963 - 69 GLU 122 GLU 124 -1.34996 - 70 GLU 122 ILE 125 -0.46260 - 71 ASP 123 ILE 125 -0.97532 - 72 ASP 123 GLN 126 -0.43101 - 73 GLU 124 GLN 126 -1.51657 - 74 GLU 124 LYS 127 -0.61126 - 75 ILE 125 LYS 127 -1.48757 - 76 ILE 125 MET 128 -0.43420 - 77 GLN 126 MET 128 -1.25792 - 78 GLN 126 VAL 129 -0.70379 - 79 LYS 127 VAL 129 -1.66189 - 80 LYS 127 ARG 130 -0.57659 - 81 MET 128 ARG 130 -0.86766 - 82 MET 128 ASP 131 -0.44609 - 83 VAL 129 ASP 131 -0.98384 - 84 ARG 130 ALA 132 -0.51057 - 85 ASP 131 GLU 133 -1.43632 - 86 ASP 131 ALA 134 -0.45281 - 87 ALA 132 ALA 134 -0.94719 - 88 ALA 132 ASN 135 -0.58429 - 89 GLU 133 ASN 135 -1.31315 - 90 ASN 135 GLU 137 -1.23900 - 91 ASN 135 ALA 138 -0.49630 - 92 ALA 136 ALA 138 -1.11222 - 93 ALA 136 ASP 139 -0.58076 - 94 GLU 137 ASP 139 -1.87702 - 95 GLU 137 ARG 140 -0.65847 - 96 ALA 138 ARG 140 -1.34613 - 97 ALA 138 LYS 141 -0.60638 - 98 ASP 139 LYS 141 -1.13537 - 99 ASP 139 PHE 142 -0.37091 -100 ARG 140 PHE 142 -0.68083 -101 ARG 140 GLU 143 -0.44555 -102 LYS 141 GLU 143 -1.52878 -103 LYS 141 GLU 144 -0.42439 -104 PHE 142 GLU 144 -0.86174 -105 PHE 142 LEU 145 -0.40362 -106 GLU 143 LEU 145 -1.45169 -107 GLU 143 VAL 146 -0.41109 -108 GLU 144 VAL 146 -0.75772 -109 GLU 144 GLN 147 -0.35379 -110 LEU 145 GLN 147 -1.05741 -111 LEU 145 THR 148 -0.34880 -112 VAL 146 THR 148 -0.66479 -113 VAL 146 ARG 149 -0.43321 -114 GLN 147 ARG 149 -1.22480 -115 GLN 147 ASN 150 -0.48154 -116 THR 148 ASN 150 -0.95169 -117 THR 148 GLN 151 -0.34276 -118 ARG 149 GLN 151 -1.48987 -119 ARG 149 GLY 152 -0.52221 -120 ASN 150 GLY 152 -1.10215 -121 ASN 150 ASP 153 -0.35472 -122 GLN 151 ASP 153 -1.15914 -123 GLN 151 HIS 154 -0.55639 -124 GLY 152 HIS 154 -1.94938 -125 GLY 152 LEU 155 -0.75659 -126 ASP 153 LEU 155 -1.20878 -127 ASP 153 LEU 156 -0.52728 -128 HIS 154 LEU 156 -1.04436 -129 HIS 154 HIS 157 -0.51424 -130 LEU 155 HIS 157 -0.93598 -131 LEU 155 SER 158 -0.52008 -132 LEU 156 SER 158 -1.00389 -133 LEU 156 THR 159 -0.52024 -134 HIS 157 THR 159 -0.97944 -135 SER 158 ARG 160 -0.58559 -136 SER 158 LYS 161 -0.39854 -137 THR 159 LYS 161 -1.25247 -138 THR 159 GLN 162 -0.31605 -139 ARG 160 GLN 162 -0.57201 -140 LYS 161 VAL 163 -1.14366 -141 LYS 161 GLU 164 -0.33352 -142 GLN 162 GLU 164 -0.76397 -143 VAL 163 GLU 165 -1.13333 -144 VAL 163 ALA 166 -0.47240 -145 GLU 164 ALA 166 -1.38576 -146 ALA 166 ASP 168 -1.03990 -147 ALA 166 LYS 169 -0.46197 -148 GLY 167 LYS 169 -0.69549 -149 PRO 171 ASP 173 -1.19886 -150 PRO 171 ASP 174 -0.62404 -151 ALA 172 ASP 174 -1.36252 -152 ALA 172 LYS 175 -0.46658 -153 ASP 173 LYS 175 -0.85808 -154 ASP 174 THR 176 -0.78253 -155 LYS 175 ALA 177 -0.80084 -156 LYS 175 ILE 178 -0.37984 -157 THR 176 ILE 178 -0.93290 -158 THR 176 GLU 179 -0.38234 -159 ALA 177 GLU 179 -1.01734 -160 ALA 177 SER 180 -0.56400 -161 ILE 178 SER 180 -1.42877 -162 ILE 178 ALA 181 -0.63991 -163 GLU 179 ALA 181 -1.05468 -164 GLU 179 LEU 182 -0.40975 -165 SER 180 LEU 182 -1.00501 -166 SER 180 THR 183 -0.39786 -167 ALA 181 THR 183 -1.04236 -168 ALA 181 ALA 184 -0.45762 -169 LEU 182 ALA 184 -1.15218 -170 LEU 182 LEU 185 -0.49889 -171 THR 183 LEU 185 -1.14468 -172 THR 183 GLU 186 -0.43325 -173 ALA 184 GLU 186 -1.10106 -174 ALA 184 THR 187 -0.54920 -175 LEU 185 THR 187 -1.29586 -176 LEU 185 ALA 188 -0.51937 -177 GLU 186 ALA 188 -1.01879 -178 GLU 186 LEU 189 -0.35165 -179 THR 187 LEU 189 -1.10178 -180 ALA 188 LYS 190 -0.72977 -181 ASP 193 ALA 195 -1.06443 -182 ASP 193 ALA 196 -0.41978 -183 LYS 194 ALA 196 -1.11784 -184 LYS 194 ILE 197 -0.59158 -185 ALA 195 ILE 197 -1.41149 -186 ALA 195 GLU 198 -0.78048 -187 ALA 196 GLU 198 -1.32508 -188 ALA 196 ALA 199 -0.35826 -189 ILE 197 ALA 199 -0.70519 -190 ILE 197 LYS 200 -0.35809 -191 GLU 198 LYS 200 -1.05905 -192 GLU 198 MET 201 -0.39235 -193 ALA 199 MET 201 -0.95229 -194 ALA 199 GLN 202 -0.50710 -195 LYS 200 GLN 202 -2.00085 -196 LYS 200 GLU 203 -0.61603 -197 MET 201 GLU 203 -1.12078 -198 MET 201 LEU 204 -0.49528 -199 GLN 202 LEU 204 -1.33404 -200 GLN 202 ALA 205 -0.64172 -201 GLU 203 ALA 205 -1.24663 -202 GLU 203 GLN 206 -0.38266 -203 LEU 204 GLN 206 -0.95126 -204 LEU 204 VAL 207 -0.41889 -205 ALA 205 VAL 207 -0.74422 -206 SER 208 LYS 210 -0.88535 -207 SER 208 LEU 211 -0.34470 -208 GLN 209 LEU 211 -0.79451 -209 GLN 209 MET 212 -0.34731 -210 LYS 210 MET 212 -1.26521 -211 LYS 210 GLU 213 -0.47471 -212 LEU 211 GLU 213 -1.17998 -213 LEU 211 ILE 214 -0.62144 -214 MET 212 ILE 214 -1.22790 -215 MET 212 ALA 215 -0.54766 -216 GLU 213 ALA 215 -0.94088 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.61933 - 2 VAL 7 ASN 28 -0.65826 - 3 PRO 9 LYS 27 -0.40838 - 4 LEU 10 ALA 26 -0.45442 - 5 LEU 10 GLY 56 -0.30862 - 6 SER 11 ILE 25 -0.72440 - 7 SER 11 GLN 55 -0.96131 - 8 LEU 12 THR 23 -0.45645 - 9 LEU 12 LEU 54 -0.62718 - 10 GLY 13 THR 22 -0.33041 - 11 GLY 13 VAL 53 -0.52565 - 12 ILE 14 MET 21 -0.37078 - 13 GLU 15 VAL 20 -0.89706 - 14 THR 16 GLY 18 -1.55380 - 15 GLY 19 ARG 60 -0.66581 - 16 VAL 20 LYS 59 -0.45176 - 17 ALA 26 ASN 28 -0.54496 - 18 PRO 32 ILE 91 -0.38219 - 19 THR 33 ASP 90 -0.48524 - 20 LYS 34 PHE 89 -0.45777 - 21 HIS 35 THR 88 -0.46622 - 22 SER 36 VAL 87 -0.45557 - 23 PHE 39 ARG 219 -0.89303 - 24 THR 41 ARG 80 -0.31836 - 25 GLU 43 ASN 45 -0.66637 - 26 GLU 43 PRO 79 -0.61004 - 27 ASP 44 ALA 78 -0.30634 - 28 SER 47 GLY 74 -0.36621 - 29 ALA 48 LEU 72 -0.41195 - 30 VAL 49 THR 223 -0.78505 - 31 SER 50 PHE 70 -0.68112 - 32 ILE 51 GLN 69 -0.81510 - 33 HIS 52 GLY 68 -0.64326 - 34 VAL 53 SER 66 -0.98447 - 35 LEU 54 LYS 65 -0.60598 - 36 GLN 55 ASN 64 -0.30073 - 37 ARG 60 ALA 62 -0.99679 - 38 ALA 61 ASP 63 -0.86584 - 39 ILE 85 ALA 101 -0.57343 - 40 PHE 89 HIS 98 -0.43083 - 41 ASP 90 LEU 97 -0.67602 - 42 ILE 91 GLY 95 -0.46441 - 43 ASP 92 ASP 94 -0.97072 - 44 ILE 96 ILE 114 -0.34714 - 45 LEU 97 THR 113 -0.50382 - 46 HIS 98 ILE 112 -0.55864 - 47 VAL 99 LYS 111 -0.47686 - 48 SER 100 GLN 110 -0.50673 - 49 ALA 101 LYS 108 -0.35950 - 50 LYS 102 GLY 107 -0.63089 - 51 ASP 103 ASN 105 -0.66837 - 52 LYS 115 SER 117 -0.90217 - 53 LEU 120 GLU 124 -0.40775 - 54 ASN 121 ASP 123 -1.05890 - 55 ASN 121 GLU 124 -0.54963 - 56 GLU 122 GLU 124 -1.34996 - 57 GLU 122 ILE 125 -0.46260 - 58 ASP 123 ILE 125 -0.97532 - 59 ASP 123 GLN 126 -0.43101 - 60 GLU 124 GLN 126 -1.51657 - 61 GLU 124 LYS 127 -0.61126 - 62 ILE 125 LYS 127 -1.48757 - 63 ILE 125 MET 128 -0.43420 - 64 GLN 126 MET 128 -1.25792 - 65 GLN 126 VAL 129 -0.70379 - 66 LYS 127 VAL 129 -1.66189 - 67 LYS 127 ARG 130 -0.57659 - 68 MET 128 ARG 130 -0.86766 - 69 MET 128 ASP 131 -0.44609 - 70 VAL 129 ASP 131 -0.98384 - 71 ARG 130 ALA 132 -0.51057 - 72 ASP 131 GLU 133 -1.43632 - 73 ASP 131 ALA 134 -0.45281 - 74 ALA 132 ALA 134 -0.94719 - 75 ALA 132 ASN 135 -0.58429 - 76 GLU 133 ASN 135 -1.31315 - 77 ASN 135 GLU 137 -1.23900 - 78 ASN 135 ALA 138 -0.49630 - 79 ALA 136 ALA 138 -1.11222 - 80 ALA 136 ASP 139 -0.58076 - 81 GLU 137 ASP 139 -1.87702 - 82 GLU 137 ARG 140 -0.65847 - 83 ALA 138 ARG 140 -1.34613 - 84 ALA 138 LYS 141 -0.60638 - 85 ASP 139 LYS 141 -1.13537 - 86 ASP 139 PHE 142 -0.37091 - 87 ARG 140 PHE 142 -0.68083 - 88 ARG 140 GLU 143 -0.44555 - 89 LYS 141 GLU 143 -1.52878 - 90 LYS 141 GLU 144 -0.42439 - 91 PHE 142 GLU 144 -0.86174 - 92 PHE 142 LEU 145 -0.40362 - 93 GLU 143 LEU 145 -1.45169 - 94 GLU 143 VAL 146 -0.41109 - 95 GLU 144 VAL 146 -0.75772 - 96 GLU 144 GLN 147 -0.35379 - 97 LEU 145 GLN 147 -1.05741 - 98 LEU 145 THR 148 -0.34880 - 99 VAL 146 THR 148 -0.66479 -100 VAL 146 ARG 149 -0.43321 -101 GLN 147 ARG 149 -1.22480 -102 GLN 147 ASN 150 -0.48154 -103 THR 148 ASN 150 -0.95169 -104 THR 148 GLN 151 -0.34276 -105 ARG 149 GLN 151 -1.48987 -106 ARG 149 GLY 152 -0.52221 -107 ASN 150 GLY 152 -1.10215 -108 ASN 150 ASP 153 -0.35472 -109 GLN 151 ASP 153 -1.15914 -110 GLN 151 HIS 154 -0.55639 -111 GLY 152 HIS 154 -1.94938 -112 GLY 152 LEU 155 -0.75659 -113 ASP 153 LEU 155 -1.20878 -114 ASP 153 LEU 156 -0.52728 -115 HIS 154 LEU 156 -1.04436 -116 HIS 154 HIS 157 -0.51424 -117 LEU 155 HIS 157 -0.93598 -118 LEU 155 SER 158 -0.52008 -119 LEU 156 SER 158 -1.00389 -120 LEU 156 THR 159 -0.52024 -121 HIS 157 THR 159 -0.97944 -122 SER 158 ARG 160 -0.58559 -123 SER 158 LYS 161 -0.39854 -124 THR 159 LYS 161 -1.25247 -125 THR 159 GLN 162 -0.31605 -126 ARG 160 GLN 162 -0.57201 -127 LYS 161 VAL 163 -1.14366 -128 LYS 161 GLU 164 -0.33352 -129 GLN 162 GLU 164 -0.76397 -130 VAL 163 GLU 165 -1.13333 -131 VAL 163 ALA 166 -0.47240 -132 GLU 164 ALA 166 -1.38576 -133 ALA 166 ASP 168 -1.03990 -134 ALA 166 LYS 169 -0.46197 -135 GLY 167 LYS 169 -0.69549 -136 PRO 171 ASP 173 -1.19886 -137 PRO 171 ASP 174 -0.62404 -138 ALA 172 ASP 174 -1.36252 -139 ALA 172 LYS 175 -0.46658 -140 ASP 173 LYS 175 -0.85808 -141 ASP 174 THR 176 -0.78253 -142 LYS 175 ALA 177 -0.80084 -143 LYS 175 ILE 178 -0.37984 -144 THR 176 ILE 178 -0.93290 -145 THR 176 GLU 179 -0.38234 -146 ALA 177 GLU 179 -1.01734 -147 ALA 177 SER 180 -0.56400 -148 ILE 178 SER 180 -1.42877 -149 ILE 178 ALA 181 -0.63991 -150 GLU 179 ALA 181 -1.05468 -151 GLU 179 LEU 182 -0.40975 -152 SER 180 LEU 182 -1.00501 -153 SER 180 THR 183 -0.39786 -154 ALA 181 THR 183 -1.04236 -155 ALA 181 ALA 184 -0.45762 -156 LEU 182 ALA 184 -1.15218 -157 LEU 182 LEU 185 -0.49889 -158 THR 183 LEU 185 -1.14468 -159 THR 183 GLU 186 -0.43325 -160 ALA 184 GLU 186 -1.10106 -161 ALA 184 THR 187 -0.54920 -162 LEU 185 THR 187 -1.29586 -163 LEU 185 ALA 188 -0.51937 -164 GLU 186 ALA 188 -1.01879 -165 GLU 186 LEU 189 -0.35165 -166 THR 187 LEU 189 -1.10178 -167 ALA 188 LYS 190 -0.72977 -168 ASP 193 ALA 195 -1.06443 -169 ASP 193 ALA 196 -0.41978 -170 LYS 194 ALA 196 -1.11784 -171 LYS 194 ILE 197 -0.59158 -172 ALA 195 ILE 197 -1.41149 -173 ALA 195 GLU 198 -0.78048 -174 ALA 196 GLU 198 -1.32508 -175 ALA 196 ALA 199 -0.35826 -176 ILE 197 ALA 199 -0.70519 -177 ILE 197 LYS 200 -0.35809 -178 GLU 198 LYS 200 -1.05905 -179 GLU 198 MET 201 -0.39235 -180 ALA 199 MET 201 -0.95229 -181 ALA 199 GLN 202 -0.50710 -182 LYS 200 GLN 202 -2.00085 -183 LYS 200 GLU 203 -0.61603 -184 MET 201 GLU 203 -1.12078 -185 MET 201 LEU 204 -0.49528 -186 GLN 202 LEU 204 -1.33404 -187 GLN 202 ALA 205 -0.64172 -188 GLU 203 ALA 205 -1.24663 -189 GLU 203 GLN 206 -0.38266 -190 LEU 204 GLN 206 -0.95126 -191 LEU 204 VAL 207 -0.41889 -192 ALA 205 VAL 207 -0.74422 -193 SER 208 LYS 210 -0.88535 -194 SER 208 LEU 211 -0.34470 -195 GLN 209 LEU 211 -0.79451 -196 GLN 209 MET 212 -0.34731 -197 LYS 210 MET 212 -1.26521 -198 LYS 210 GLU 213 -0.47471 -199 LEU 211 GLU 213 -1.17998 -200 LEU 211 ILE 214 -0.62144 -201 MET 212 ILE 214 -1.22790 -202 MET 212 ALA 215 -0.54766 -203 GLU 213 ALA 215 -0.94088 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.374960591324160 1 - roznica 0.373790374654337 1 - roznica 0.372649466659456 1 - roznica 0.371538373344921 1 - roznica 0.370457534166579 1 - roznica 0.369407317508223 1 - roznica 0.368388016630974 1 - roznica 0.367399846189355 1 - roznica 0.366442939387450 1 - roznica 0.365517345845137 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 ASN 45 PRO 77 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 ASN 105 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 ILE 114 ALA 116 -188 ILE 114 SER 117 -189 LYS 115 SER 117 -190 ALA 116 SER 118 -191 LEU 120 GLU 122 -192 LEU 120 ASP 123 -193 LEU 120 GLU 124 -194 ASN 121 ASP 123 -195 ASN 121 GLU 124 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 ASP 123 ILE 125 -199 ASP 123 GLN 126 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 LEU 182 ALA 184 -328 LEU 182 LEU 185 -329 THR 183 LEU 185 -330 THR 183 GLU 186 -331 ALA 184 GLU 186 -332 ALA 184 THR 187 -333 ALA 184 ALA 188 -334 LEU 185 THR 187 -335 LEU 185 ALA 188 -336 GLU 186 ALA 188 -337 GLU 186 LEU 189 -338 THR 187 LEU 189 -339 THR 187 LYS 190 -340 ALA 188 LYS 190 -341 LEU 189 GLY 191 -342 GLY 191 ASP 193 -343 GLU 192 LYS 194 -344 ASP 193 ALA 195 -345 ASP 193 ALA 196 -346 LYS 194 ALA 196 -347 LYS 194 ILE 197 -348 LYS 194 GLU 198 -349 ALA 195 ILE 197 -350 ALA 195 GLU 198 -351 ALA 195 ALA 199 -352 ALA 196 GLU 198 -353 ALA 196 ALA 199 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 GLU 198 LYS 200 -357 GLU 198 MET 201 -358 ALA 199 MET 201 -359 ALA 199 GLN 202 -360 LYS 200 GLN 202 -361 LYS 200 GLU 203 -362 LYS 200 LEU 204 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLU 203 ALA 205 -369 GLU 203 GLN 206 -370 LEU 204 GLN 206 -371 LEU 204 VAL 207 -372 ALA 205 VAL 207 -373 ALA 205 SER 208 -374 GLN 206 SER 208 -375 VAL 207 GLN 209 -376 SER 208 LYS 210 -377 SER 208 LEU 211 -378 GLN 209 LEU 211 -379 GLN 209 MET 212 -380 LYS 210 MET 212 -381 LYS 210 GLU 213 -382 LYS 210 ILE 214 -383 LEU 211 GLU 213 -384 LEU 211 ILE 214 -385 LEU 211 ALA 215 -386 MET 212 ILE 214 -387 MET 212 ALA 215 -388 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -209.900266460822 - VDW energy between peptide-group centers: -392.913966884630 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.61516 - 2 VAL 7 ASN 28 -0.66521 - 3 VAL 7 THR 29 -0.63385 - 4 THR 8 LYS 27 -0.30953 - 5 PRO 9 LYS 27 -0.41048 - 6 LEU 10 ALA 26 -0.44806 - 7 LEU 10 GLN 55 -0.50048 - 8 LEU 10 GLY 56 -0.30977 - 9 SER 11 ILE 25 -0.72336 - 10 SER 11 GLN 55 -0.96010 - 11 LEU 12 THR 23 -0.46132 - 12 LEU 12 LEU 24 -0.37951 - 13 LEU 12 LEU 54 -0.63398 - 14 GLY 13 THR 22 -0.33328 - 15 GLY 13 VAL 53 -0.53520 - 16 ILE 14 MET 21 -0.37322 - 17 GLU 15 GLY 19 -0.53323 - 18 GLU 15 VAL 20 -0.90609 - 19 THR 16 GLY 18 -1.48838 - 20 GLY 19 ARG 60 -0.66197 - 21 VAL 20 LYS 59 -0.44136 - 22 VAL 20 ARG 60 -0.65361 - 23 ALA 26 ASN 28 -0.53183 - 24 PRO 32 ILE 91 -0.38245 - 25 THR 33 ASP 90 -0.48316 - 26 LYS 34 THR 88 -0.33273 - 27 LYS 34 PHE 89 -0.46601 - 28 HIS 35 THR 88 -0.47167 - 29 SER 36 VAL 87 -0.44753 - 30 PHE 39 ARG 219 -0.89255 - 31 THR 41 ARG 80 -0.31840 - 32 GLU 43 ASN 45 -0.69529 - 33 GLU 43 PRO 79 -0.54255 - 34 ASP 44 ALA 78 -0.30513 - 35 SER 47 ASP 73 -0.32642 - 36 SER 47 GLY 74 -0.35488 - 37 ALA 48 LEU 72 -0.40840 - 38 VAL 49 ASN 71 -0.30123 - 39 VAL 49 THR 223 -0.77851 - 40 SER 50 PHE 70 -0.69578 - 41 ILE 51 GLN 69 -0.83821 - 42 HIS 52 GLY 68 -0.64253 - 43 VAL 53 SER 66 -0.97509 - 44 LEU 54 ASN 64 -0.36169 - 45 LEU 54 LYS 65 -0.60187 - 46 GLN 55 ASN 64 -0.30073 - 47 ARG 60 ALA 62 -0.98385 - 48 ALA 61 ASP 63 -0.86476 - 49 ILE 85 ALA 101 -0.57230 - 50 ILE 85 LYS 102 -0.30138 - 51 PHE 89 HIS 98 -0.42578 - 52 ASP 90 LEU 97 -0.67866 - 53 ILE 91 GLY 95 -0.46773 - 54 ILE 91 ILE 96 -0.43329 - 55 ASP 92 ASP 94 -0.96507 - 56 ILE 96 ILE 114 -0.35031 - 57 LEU 97 THR 113 -0.50841 - 58 HIS 98 ILE 112 -0.55425 - 59 VAL 99 LYS 111 -0.47961 - 60 SER 100 GLU 109 -0.41309 - 61 SER 100 GLN 110 -0.50414 - 62 ALA 101 LYS 108 -0.36280 - 63 LYS 102 GLY 107 -0.63139 - 64 LYS 102 LYS 108 -0.30630 - 65 ASP 103 ASN 105 -0.66874 - 66 LYS 115 SER 117 -0.89429 - 67 LEU 120 GLU 124 -0.39387 - 68 ASN 121 ASP 123 -1.01783 - 69 ASN 121 GLU 124 -0.50016 - 70 GLU 122 GLU 124 -1.21241 - 71 GLU 122 ILE 125 -0.45884 - 72 ASP 123 ILE 125 -1.05657 - 73 ASP 123 GLN 126 -0.46219 - 74 GLU 124 GLN 126 -1.60038 - 75 GLU 124 LYS 127 -0.62574 - 76 ILE 125 LYS 127 -1.40665 - 77 ILE 125 MET 128 -0.42043 - 78 GLN 126 MET 128 -1.16241 - 79 GLN 126 VAL 129 -0.66088 - 80 LYS 127 VAL 129 -1.64545 - 81 LYS 127 ARG 130 -0.57367 - 82 MET 128 ARG 130 -0.86707 - 83 MET 128 ASP 131 -0.44731 - 84 VAL 129 ASP 131 -0.97302 - 85 ARG 130 ALA 132 -0.54909 - 86 ARG 130 GLU 133 -0.30355 - 87 ASP 131 GLU 133 -1.45895 - 88 ASP 131 ALA 134 -0.45800 - 89 ALA 132 ALA 134 -0.94596 - 90 ALA 132 ASN 135 -0.54220 - 91 GLU 133 ASN 135 -1.17000 - 92 ASN 135 GLU 137 -1.27825 - 93 ASN 135 ALA 138 -0.51056 - 94 ALA 136 ALA 138 -1.10062 - 95 ALA 136 ASP 139 -0.56331 - 96 GLU 137 ASP 139 -1.73494 - 97 GLU 137 ARG 140 -0.62392 - 98 ALA 138 ARG 140 -1.36048 - 99 ALA 138 LYS 141 -0.60125 -100 ASP 139 LYS 141 -1.13296 -101 ASP 139 PHE 142 -0.39886 -102 ARG 140 PHE 142 -0.73305 -103 ARG 140 GLU 143 -0.46334 -104 LYS 141 GLU 143 -1.54089 -105 LYS 141 GLU 144 -0.41829 -106 PHE 142 GLU 144 -0.83420 -107 PHE 142 LEU 145 -0.38945 -108 GLU 143 LEU 145 -1.35241 -109 GLU 143 VAL 146 -0.39797 -110 GLU 144 VAL 146 -0.78161 -111 GLU 144 GLN 147 -0.35590 -112 LEU 145 GLN 147 -1.05075 -113 LEU 145 THR 148 -0.37089 -114 VAL 146 THR 148 -0.70008 -115 VAL 146 ARG 149 -0.45168 -116 GLN 147 ARG 149 -1.24513 -117 GLN 147 ASN 150 -0.48248 -118 THR 148 ASN 150 -0.93913 -119 THR 148 GLN 151 -0.34214 -120 ARG 149 GLN 151 -1.38557 -121 ARG 149 GLY 152 -0.49913 -122 ASN 150 GLY 152 -1.10508 -123 ASN 150 ASP 153 -0.36027 -124 GLN 151 ASP 153 -1.17598 -125 GLN 151 HIS 154 -0.56081 -126 GLY 152 HIS 154 -1.92222 -127 GLY 152 LEU 155 -0.75246 -128 ASP 153 LEU 155 -1.20376 -129 ASP 153 LEU 156 -0.52780 -130 HIS 154 LEU 156 -1.05851 -131 HIS 154 HIS 157 -0.52256 -132 LEU 155 HIS 157 -0.94486 -133 LEU 155 SER 158 -0.51807 -134 LEU 156 SER 158 -0.98730 -135 LEU 156 THR 159 -0.50400 -136 HIS 157 THR 159 -0.97255 -137 SER 158 ARG 160 -0.62013 -138 SER 158 LYS 161 -0.41322 -139 THR 159 LYS 161 -1.26500 -140 THR 159 GLN 162 -0.31277 -141 ARG 160 GLN 162 -0.55943 -142 LYS 161 VAL 163 -1.11260 -143 LYS 161 GLU 164 -0.34505 -144 GLN 162 GLU 164 -0.83205 -145 GLN 162 GLU 165 -0.32005 -146 VAL 163 GLU 165 -1.18348 -147 VAL 163 ALA 166 -0.47290 -148 GLU 164 ALA 166 -1.25692 -149 ALA 166 ASP 168 -1.03765 -150 ALA 166 LYS 169 -0.46121 -151 GLY 167 LYS 169 -0.69128 -152 PRO 171 ASP 173 -1.17885 -153 PRO 171 ASP 174 -0.62301 -154 ALA 172 ASP 174 -1.38084 -155 ALA 172 LYS 175 -0.47381 -156 ASP 173 LYS 175 -0.86641 -157 ASP 174 THR 176 -0.77612 -158 LYS 175 ALA 177 -0.80851 -159 LYS 175 ILE 178 -0.38468 -160 THR 176 ILE 178 -0.94941 -161 THR 176 GLU 179 -0.38246 -162 ALA 177 GLU 179 -1.01622 -163 ALA 177 SER 180 -0.55641 -164 ILE 178 SER 180 -1.40795 -165 ILE 178 ALA 181 -0.63437 -166 GLU 179 ALA 181 -1.06643 -167 GLU 179 LEU 182 -0.41303 -168 SER 180 LEU 182 -1.00811 -169 SER 180 THR 183 -0.40219 -170 ALA 181 THR 183 -1.04506 -171 ALA 181 ALA 184 -0.45732 -172 LEU 182 ALA 184 -1.14544 -173 LEU 182 LEU 185 -0.49707 -174 THR 183 LEU 185 -1.13994 -175 THR 183 GLU 186 -0.43067 -176 ALA 184 GLU 186 -1.09353 -177 ALA 184 THR 187 -0.55459 -178 LEU 185 THR 187 -1.31406 -179 LEU 185 ALA 188 -0.52424 -180 GLU 186 ALA 188 -1.01975 -181 GLU 186 LEU 189 -0.34893 -182 THR 187 LEU 189 -1.09117 -183 ALA 188 LYS 190 -0.71441 -184 ASP 193 ALA 195 -1.06719 -185 ASP 193 ALA 196 -0.42302 -186 LYS 194 ALA 196 -1.13637 -187 LYS 194 ILE 197 -0.58968 -188 ALA 195 ILE 197 -1.39453 -189 ALA 195 GLU 198 -0.77182 -190 ALA 196 GLU 198 -1.31389 -191 ALA 196 ALA 199 -0.36336 -192 ILE 197 ALA 199 -0.72370 -193 ILE 197 LYS 200 -0.36916 -194 GLU 198 LYS 200 -1.08504 -195 GLU 198 MET 201 -0.39680 -196 ALA 199 MET 201 -0.94752 -197 ALA 199 GLN 202 -0.49213 -198 LYS 200 GLN 202 -1.93212 -199 LYS 200 GLU 203 -0.60222 -200 MET 201 GLU 203 -1.12144 -201 MET 201 LEU 204 -0.50121 -202 GLN 202 LEU 204 -1.37185 -203 GLN 202 ALA 205 -0.65423 -204 GLU 203 ALA 205 -1.25199 -205 GLU 203 GLN 206 -0.38181 -206 LEU 204 GLN 206 -0.93873 -207 LEU 204 VAL 207 -0.41059 -208 ALA 205 VAL 207 -0.74193 -209 SER 208 LYS 210 -0.88831 -210 SER 208 LEU 211 -0.35075 -211 GLN 209 LEU 211 -0.80468 -212 GLN 209 MET 212 -0.34889 -213 LYS 210 MET 212 -1.24475 -214 LYS 210 GLU 213 -0.47028 -215 LEU 211 GLU 213 -1.17137 -216 LEU 211 ILE 214 -0.61243 -217 MET 212 ILE 214 -1.20482 -218 MET 212 ALA 215 -0.54760 -219 GLU 213 ALA 215 -0.95735 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.61516 - 2 VAL 7 ASN 28 -0.66521 - 3 PRO 9 LYS 27 -0.41048 - 4 LEU 10 ALA 26 -0.44806 - 5 LEU 10 GLY 56 -0.30977 - 6 SER 11 ILE 25 -0.72336 - 7 SER 11 GLN 55 -0.96010 - 8 LEU 12 THR 23 -0.46132 - 9 LEU 12 LEU 54 -0.63398 - 10 GLY 13 THR 22 -0.33328 - 11 GLY 13 VAL 53 -0.53520 - 12 ILE 14 MET 21 -0.37322 - 13 GLU 15 VAL 20 -0.90609 - 14 THR 16 GLY 18 -1.48838 - 15 GLY 19 ARG 60 -0.66197 - 16 VAL 20 LYS 59 -0.44136 - 17 ALA 26 ASN 28 -0.53183 - 18 PRO 32 ILE 91 -0.38245 - 19 THR 33 ASP 90 -0.48316 - 20 LYS 34 PHE 89 -0.46601 - 21 HIS 35 THR 88 -0.47167 - 22 SER 36 VAL 87 -0.44753 - 23 PHE 39 ARG 219 -0.89255 - 24 THR 41 ARG 80 -0.31840 - 25 GLU 43 ASN 45 -0.69529 - 26 GLU 43 PRO 79 -0.54255 - 27 ASP 44 ALA 78 -0.30513 - 28 SER 47 GLY 74 -0.35488 - 29 ALA 48 LEU 72 -0.40840 - 30 VAL 49 ASN 71 -0.30123 - 31 VAL 49 THR 223 -0.77851 - 32 SER 50 PHE 70 -0.69578 - 33 ILE 51 GLN 69 -0.83821 - 34 HIS 52 GLY 68 -0.64253 - 35 VAL 53 SER 66 -0.97509 - 36 LEU 54 LYS 65 -0.60187 - 37 GLN 55 ASN 64 -0.30073 - 38 ARG 60 ALA 62 -0.98385 - 39 ALA 61 ASP 63 -0.86476 - 40 ILE 85 ALA 101 -0.57230 - 41 PHE 89 HIS 98 -0.42578 - 42 ASP 90 LEU 97 -0.67866 - 43 ILE 91 GLY 95 -0.46773 - 44 ASP 92 ASP 94 -0.96507 - 45 ILE 96 ILE 114 -0.35031 - 46 LEU 97 THR 113 -0.50841 - 47 HIS 98 ILE 112 -0.55425 - 48 VAL 99 LYS 111 -0.47961 - 49 SER 100 GLN 110 -0.50414 - 50 ALA 101 LYS 108 -0.36280 - 51 LYS 102 GLY 107 -0.63139 - 52 ASP 103 ASN 105 -0.66874 - 53 LYS 115 SER 117 -0.89429 - 54 LEU 120 GLU 124 -0.39387 - 55 ASN 121 ASP 123 -1.01783 - 56 ASN 121 GLU 124 -0.50016 - 57 GLU 122 GLU 124 -1.21241 - 58 GLU 122 ILE 125 -0.45884 - 59 ASP 123 ILE 125 -1.05657 - 60 ASP 123 GLN 126 -0.46219 - 61 GLU 124 GLN 126 -1.60038 - 62 GLU 124 LYS 127 -0.62574 - 63 ILE 125 LYS 127 -1.40665 - 64 ILE 125 MET 128 -0.42043 - 65 GLN 126 MET 128 -1.16241 - 66 GLN 126 VAL 129 -0.66088 - 67 LYS 127 VAL 129 -1.64545 - 68 LYS 127 ARG 130 -0.57367 - 69 MET 128 ARG 130 -0.86707 - 70 MET 128 ASP 131 -0.44731 - 71 VAL 129 ASP 131 -0.97302 - 72 ARG 130 ALA 132 -0.54909 - 73 ARG 130 GLU 133 -0.30355 - 74 ASP 131 GLU 133 -1.45895 - 75 ASP 131 ALA 134 -0.45800 - 76 ALA 132 ALA 134 -0.94596 - 77 ALA 132 ASN 135 -0.54220 - 78 GLU 133 ASN 135 -1.17000 - 79 ASN 135 GLU 137 -1.27825 - 80 ASN 135 ALA 138 -0.51056 - 81 ALA 136 ALA 138 -1.10062 - 82 ALA 136 ASP 139 -0.56331 - 83 GLU 137 ASP 139 -1.73494 - 84 GLU 137 ARG 140 -0.62392 - 85 ALA 138 ARG 140 -1.36048 - 86 ALA 138 LYS 141 -0.60125 - 87 ASP 139 LYS 141 -1.13296 - 88 ASP 139 PHE 142 -0.39886 - 89 ARG 140 PHE 142 -0.73305 - 90 ARG 140 GLU 143 -0.46334 - 91 LYS 141 GLU 143 -1.54089 - 92 LYS 141 GLU 144 -0.41829 - 93 PHE 142 GLU 144 -0.83420 - 94 PHE 142 LEU 145 -0.38945 - 95 GLU 143 LEU 145 -1.35241 - 96 GLU 143 VAL 146 -0.39797 - 97 GLU 144 VAL 146 -0.78161 - 98 GLU 144 GLN 147 -0.35590 - 99 LEU 145 GLN 147 -1.05075 -100 LEU 145 THR 148 -0.37089 -101 VAL 146 THR 148 -0.70008 -102 VAL 146 ARG 149 -0.45168 -103 GLN 147 ARG 149 -1.24513 -104 GLN 147 ASN 150 -0.48248 -105 THR 148 ASN 150 -0.93913 -106 THR 148 GLN 151 -0.34214 -107 ARG 149 GLN 151 -1.38557 -108 ARG 149 GLY 152 -0.49913 -109 ASN 150 GLY 152 -1.10508 -110 ASN 150 ASP 153 -0.36027 -111 GLN 151 ASP 153 -1.17598 -112 GLN 151 HIS 154 -0.56081 -113 GLY 152 HIS 154 -1.92222 -114 GLY 152 LEU 155 -0.75246 -115 ASP 153 LEU 155 -1.20376 -116 ASP 153 LEU 156 -0.52780 -117 HIS 154 LEU 156 -1.05851 -118 HIS 154 HIS 157 -0.52256 -119 LEU 155 HIS 157 -0.94486 -120 LEU 155 SER 158 -0.51807 -121 LEU 156 SER 158 -0.98730 -122 LEU 156 THR 159 -0.50400 -123 HIS 157 THR 159 -0.97255 -124 SER 158 ARG 160 -0.62013 -125 SER 158 LYS 161 -0.41322 -126 THR 159 LYS 161 -1.26500 -127 THR 159 GLN 162 -0.31277 -128 ARG 160 GLN 162 -0.55943 -129 LYS 161 VAL 163 -1.11260 -130 LYS 161 GLU 164 -0.34505 -131 GLN 162 GLU 164 -0.83205 -132 GLN 162 GLU 165 -0.32005 -133 VAL 163 GLU 165 -1.18348 -134 VAL 163 ALA 166 -0.47290 -135 GLU 164 ALA 166 -1.25692 -136 ALA 166 ASP 168 -1.03765 -137 ALA 166 LYS 169 -0.46121 -138 GLY 167 LYS 169 -0.69128 -139 PRO 171 ASP 173 -1.17885 -140 PRO 171 ASP 174 -0.62301 -141 ALA 172 ASP 174 -1.38084 -142 ALA 172 LYS 175 -0.47381 -143 ASP 173 LYS 175 -0.86641 -144 ASP 174 THR 176 -0.77612 -145 LYS 175 ALA 177 -0.80851 -146 LYS 175 ILE 178 -0.38468 -147 THR 176 ILE 178 -0.94941 -148 THR 176 GLU 179 -0.38246 -149 ALA 177 GLU 179 -1.01622 -150 ALA 177 SER 180 -0.55641 -151 ILE 178 SER 180 -1.40795 -152 ILE 178 ALA 181 -0.63437 -153 GLU 179 ALA 181 -1.06643 -154 GLU 179 LEU 182 -0.41303 -155 SER 180 LEU 182 -1.00811 -156 SER 180 THR 183 -0.40219 -157 ALA 181 THR 183 -1.04506 -158 ALA 181 ALA 184 -0.45732 -159 LEU 182 ALA 184 -1.14544 -160 LEU 182 LEU 185 -0.49707 -161 THR 183 LEU 185 -1.13994 -162 THR 183 GLU 186 -0.43067 -163 ALA 184 GLU 186 -1.09353 -164 ALA 184 THR 187 -0.55459 -165 LEU 185 THR 187 -1.31406 -166 LEU 185 ALA 188 -0.52424 -167 GLU 186 ALA 188 -1.01975 -168 GLU 186 LEU 189 -0.34893 -169 THR 187 LEU 189 -1.09117 -170 ALA 188 LYS 190 -0.71441 -171 ASP 193 ALA 195 -1.06719 -172 ASP 193 ALA 196 -0.42302 -173 LYS 194 ALA 196 -1.13637 -174 LYS 194 ILE 197 -0.58968 -175 ALA 195 ILE 197 -1.39453 -176 ALA 195 GLU 198 -0.77182 -177 ALA 196 GLU 198 -1.31389 -178 ALA 196 ALA 199 -0.36336 -179 ILE 197 ALA 199 -0.72370 -180 ILE 197 LYS 200 -0.36916 -181 GLU 198 LYS 200 -1.08504 -182 GLU 198 MET 201 -0.39680 -183 ALA 199 MET 201 -0.94752 -184 ALA 199 GLN 202 -0.49213 -185 LYS 200 GLN 202 -1.93212 -186 LYS 200 GLU 203 -0.60222 -187 MET 201 GLU 203 -1.12144 -188 MET 201 LEU 204 -0.50121 -189 GLN 202 LEU 204 -1.37185 -190 GLN 202 ALA 205 -0.65423 -191 GLU 203 ALA 205 -1.25199 -192 GLU 203 GLN 206 -0.38181 -193 LEU 204 GLN 206 -0.93873 -194 LEU 204 VAL 207 -0.41059 -195 ALA 205 VAL 207 -0.74193 -196 SER 208 LYS 210 -0.88831 -197 SER 208 LEU 211 -0.35075 -198 GLN 209 LEU 211 -0.80468 -199 GLN 209 MET 212 -0.34889 -200 LYS 210 MET 212 -1.24475 -201 LYS 210 GLU 213 -0.47028 -202 LEU 211 GLU 213 -1.17137 -203 LEU 211 ILE 214 -0.61243 -204 MET 212 ILE 214 -1.20482 -205 MET 212 ALA 215 -0.54760 -206 GLU 213 ALA 215 -0.95735 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 47 52 72 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 48 53 73 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.364623156419749 1 - roznica 0.363760122119194 1 - roznica 0.362928035642348 1 - roznica 0.362126605829621 1 - roznica 0.361355459794468 1 - roznica 0.360614145961511 1 - roznica 0.359902137958786 1 - roznica 0.359218839352902 1 - roznica 0.358563589199233 1 - roznica 0.357935668281192 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 GLU 43 ARG 80 - 94 ASP 44 GLN 46 - 95 ASP 44 PRO 77 - 96 ASP 44 ALA 78 - 97 ASP 44 PRO 79 - 98 ASN 45 SER 47 - 99 ASN 45 PRO 77 -100 GLN 46 ALA 48 -101 SER 47 ASP 73 -102 SER 47 GLY 74 -103 ALA 48 ASN 71 -104 ALA 48 LEU 72 -105 ALA 48 ASP 73 -106 ALA 48 THR 223 -107 VAL 49 PHE 70 -108 VAL 49 ASN 71 -109 VAL 49 LEU 222 -110 VAL 49 THR 223 -111 SER 50 GLN 69 -112 SER 50 PHE 70 -113 SER 50 ASN 71 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 ASN 105 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 ILE 114 ALA 116 -188 ILE 114 SER 117 -189 LYS 115 SER 117 -190 ALA 116 SER 118 -191 LEU 120 GLU 122 -192 LEU 120 ASP 123 -193 LEU 120 GLU 124 -194 ASN 121 ASP 123 -195 ASN 121 GLU 124 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 ASP 123 ILE 125 -199 ASP 123 GLN 126 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 173 -300 LEU 170 ASP 174 -301 PRO 171 ASP 173 -302 PRO 171 ASP 174 -303 PRO 171 LYS 175 -304 ALA 172 ASP 174 -305 ALA 172 LYS 175 -306 ASP 173 LYS 175 -307 ASP 173 THR 176 -308 ASP 174 THR 176 -309 ASP 174 ALA 177 -310 LYS 175 ALA 177 -311 LYS 175 ILE 178 -312 THR 176 ILE 178 -313 THR 176 GLU 179 -314 ALA 177 GLU 179 -315 ALA 177 SER 180 -316 ALA 177 ALA 181 -317 ILE 178 SER 180 -318 ILE 178 ALA 181 -319 ILE 178 LEU 182 -320 GLU 179 ALA 181 -321 GLU 179 LEU 182 -322 SER 180 LEU 182 -323 SER 180 THR 183 -324 ALA 181 THR 183 -325 ALA 181 ALA 184 -326 LEU 182 ALA 184 -327 LEU 182 LEU 185 -328 THR 183 LEU 185 -329 THR 183 GLU 186 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ILE 197 ALA 199 -354 ILE 197 LYS 200 -355 GLU 198 LYS 200 -356 GLU 198 MET 201 -357 ALA 199 MET 201 -358 ALA 199 GLN 202 -359 LYS 200 GLN 202 -360 LYS 200 GLU 203 -361 MET 201 GLU 203 -362 MET 201 LEU 204 -363 MET 201 ALA 205 -364 GLN 202 LEU 204 -365 GLN 202 ALA 205 -366 GLU 203 ALA 205 -367 GLU 203 GLN 206 -368 LEU 204 GLN 206 -369 LEU 204 VAL 207 -370 ALA 205 VAL 207 -371 ALA 205 SER 208 -372 GLN 206 SER 208 -373 VAL 207 GLN 209 -374 SER 208 LYS 210 -375 SER 208 LEU 211 -376 GLN 209 LEU 211 -377 GLN 209 MET 212 -378 LYS 210 MET 212 -379 LYS 210 GLU 213 -380 LYS 210 ILE 214 -381 LEU 211 GLU 213 -382 LEU 211 ILE 214 -383 LEU 211 ALA 215 -384 MET 212 ILE 214 -385 MET 212 ALA 215 -386 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -209.319610716385 - VDW energy between peptide-group centers: -395.054941593514 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.60976 - 2 VAL 7 ASN 28 -0.67102 - 3 VAL 7 THR 29 -0.62885 - 4 THR 8 LYS 27 -0.30992 - 5 PRO 9 LYS 27 -0.41142 - 6 LEU 10 ALA 26 -0.44242 - 7 LEU 10 GLN 55 -0.50126 - 8 LEU 10 GLY 56 -0.31024 - 9 SER 11 ILE 25 -0.72084 - 10 SER 11 GLN 55 -0.95760 - 11 LEU 12 THR 23 -0.46631 - 12 LEU 12 LEU 24 -0.37812 - 13 LEU 12 LEU 54 -0.64033 - 14 GLY 13 THR 22 -0.33855 - 15 GLY 13 VAL 53 -0.54463 - 16 ILE 14 MET 21 -0.37666 - 17 GLU 15 GLY 19 -0.52205 - 18 GLU 15 VAL 20 -0.91198 - 19 THR 16 GLY 18 -1.41913 - 20 GLY 19 ARG 60 -0.65738 - 21 VAL 20 LYS 59 -0.43184 - 22 VAL 20 ARG 60 -0.64152 - 23 ALA 26 ASN 28 -0.51899 - 24 PRO 32 ILE 91 -0.38101 - 25 THR 33 ASP 90 -0.48217 - 26 LYS 34 THR 88 -0.33594 - 27 LYS 34 PHE 89 -0.47297 - 28 HIS 35 THR 88 -0.47605 - 29 SER 36 VAL 87 -0.43893 - 30 PHE 39 ARG 219 -0.89293 - 31 THR 41 ARG 80 -0.31823 - 32 GLU 43 ASN 45 -0.72066 - 33 GLU 43 PRO 79 -0.49521 - 34 ASP 44 ALA 78 -0.30418 - 35 SER 47 ASP 73 -0.32918 - 36 SER 47 GLY 74 -0.34462 - 37 ALA 48 LEU 72 -0.40637 - 38 VAL 49 ASN 71 -0.30263 - 39 VAL 49 THR 223 -0.77539 - 40 SER 50 PHE 70 -0.70964 - 41 ILE 51 GLN 69 -0.86205 - 42 HIS 52 GLY 68 -0.64028 - 43 VAL 53 SER 66 -0.96472 - 44 LEU 54 ASN 64 -0.36237 - 45 LEU 54 LYS 65 -0.59761 - 46 GLN 55 ASN 64 -0.30116 - 47 ARG 60 ALA 62 -0.97416 - 48 ALA 61 ASP 63 -0.86507 - 49 ILE 85 ALA 101 -0.57143 - 50 PHE 89 HIS 98 -0.42115 - 51 ASP 90 LEU 97 -0.68089 - 52 ILE 91 GLY 95 -0.47210 - 53 ILE 91 ILE 96 -0.43166 - 54 ASP 92 ASP 94 -0.96051 - 55 ILE 96 ILE 114 -0.35332 - 56 LEU 97 THR 113 -0.51267 - 57 HIS 98 ILE 112 -0.55120 - 58 VAL 99 LYS 111 -0.48240 - 59 SER 100 GLU 109 -0.41178 - 60 SER 100 GLN 110 -0.50087 - 61 ALA 101 LYS 108 -0.36603 - 62 LYS 102 GLY 107 -0.62763 - 63 LYS 102 LYS 108 -0.30480 - 64 ASP 103 ASN 105 -0.67152 - 65 LYS 115 SER 117 -0.88840 - 66 LEU 120 GLU 124 -0.38299 - 67 ASN 121 ASP 123 -0.98187 - 68 ASN 121 GLU 124 -0.46476 - 69 GLU 122 GLU 124 -1.11342 - 70 GLU 122 ILE 125 -0.45766 - 71 ASP 123 ILE 125 -1.13512 - 72 ASP 123 GLN 126 -0.48970 - 73 GLU 124 GLN 126 -1.65823 - 74 GLU 124 LYS 127 -0.64431 - 75 ILE 125 LYS 127 -1.34448 - 76 ILE 125 MET 128 -0.40738 - 77 GLN 126 MET 128 -1.08313 - 78 GLN 126 VAL 129 -0.62131 - 79 LYS 127 VAL 129 -1.58236 - 80 LYS 127 ARG 130 -0.56393 - 81 MET 128 ARG 130 -0.86297 - 82 MET 128 ASP 131 -0.44763 - 83 VAL 129 ASP 131 -0.96557 - 84 ARG 130 ALA 132 -0.58458 - 85 ARG 130 GLU 133 -0.32140 - 86 ASP 131 GLU 133 -1.46577 - 87 ASP 131 ALA 134 -0.46124 - 88 ALA 132 ALA 134 -0.94108 - 89 ALA 132 ASN 135 -0.51124 - 90 GLU 133 ASN 135 -1.07571 - 91 ASN 135 GLU 137 -1.30172 - 92 ASN 135 ALA 138 -0.52017 - 93 ALA 136 ALA 138 -1.08898 - 94 ALA 136 ASP 139 -0.54670 - 95 GLU 137 ASP 139 -1.62332 - 96 GLU 137 ARG 140 -0.59611 - 97 ALA 138 ARG 140 -1.37224 - 98 ALA 138 LYS 141 -0.59835 - 99 ASP 139 LYS 141 -1.13685 -100 ASP 139 PHE 142 -0.42514 -101 ARG 140 PHE 142 -0.77980 -102 ARG 140 GLU 143 -0.47725 -103 LYS 141 GLU 143 -1.53920 -104 LYS 141 GLU 144 -0.41145 -105 PHE 142 GLU 144 -0.80749 -106 PHE 142 LEU 145 -0.37701 -107 GLU 143 LEU 145 -1.28065 -108 GLU 143 VAL 146 -0.38779 -109 GLU 144 VAL 146 -0.80280 -110 GLU 144 GLN 147 -0.35822 -111 LEU 145 GLN 147 -1.04724 -112 LEU 145 THR 148 -0.39251 -113 VAL 146 THR 148 -0.73679 -114 VAL 146 ARG 149 -0.46790 -115 GLN 147 ARG 149 -1.24919 -116 GLN 147 ASN 150 -0.48104 -117 THR 148 ASN 150 -0.92589 -118 THR 148 GLN 151 -0.34059 -119 ARG 149 GLN 151 -1.30439 -120 ARG 149 GLY 152 -0.48092 -121 ASN 150 GLY 152 -1.10971 -122 ASN 150 ASP 153 -0.36539 -123 GLN 151 ASP 153 -1.18921 -124 GLN 151 HIS 154 -0.56380 -125 GLY 152 HIS 154 -1.89409 -126 GLY 152 LEU 155 -0.74737 -127 ASP 153 LEU 155 -1.19924 -128 ASP 153 LEU 156 -0.52885 -129 HIS 154 LEU 156 -1.07282 -130 HIS 154 HIS 157 -0.53154 -131 LEU 155 HIS 157 -0.95491 -132 LEU 155 SER 158 -0.51623 -133 LEU 156 SER 158 -0.97320 -134 LEU 156 THR 159 -0.49117 -135 HIS 157 THR 159 -0.96502 -136 SER 158 ARG 160 -0.64759 -137 SER 158 LYS 161 -0.42254 -138 THR 159 LYS 161 -1.26650 -139 THR 159 GLN 162 -0.30859 -140 ARG 160 GLN 162 -0.54220 -141 LYS 161 VAL 163 -1.10304 -142 LYS 161 GLU 164 -0.35810 -143 GLN 162 GLU 164 -0.89088 -144 GLN 162 GLU 165 -0.34218 -145 VAL 163 GLU 165 -1.22196 -146 VAL 163 ALA 166 -0.47202 -147 GLU 164 ALA 166 -1.15492 -148 ALA 166 ASP 168 -1.03282 -149 ALA 166 LYS 169 -0.46066 -150 GLY 167 LYS 169 -0.68909 -151 PRO 171 ASP 173 -1.16371 -152 PRO 171 ASP 174 -0.62200 -153 ALA 172 ASP 174 -1.39622 -154 ALA 172 LYS 175 -0.48146 -155 ASP 173 LYS 175 -0.87846 -156 ASP 174 THR 176 -0.77071 -157 LYS 175 ALA 177 -0.81319 -158 LYS 175 ILE 178 -0.38943 -159 THR 176 ILE 178 -0.97293 -160 THR 176 GLU 179 -0.38319 -161 ALA 177 GLU 179 -1.01099 -162 ALA 177 SER 180 -0.54961 -163 ILE 178 SER 180 -1.39434 -164 ILE 178 ALA 181 -0.62840 -165 GLU 179 ALA 181 -1.07417 -166 GLU 179 LEU 182 -0.41586 -167 SER 180 LEU 182 -1.01220 -168 SER 180 THR 183 -0.40668 -169 ALA 181 THR 183 -1.04920 -170 ALA 181 ALA 184 -0.45743 -171 LEU 182 ALA 184 -1.13874 -172 LEU 182 LEU 185 -0.49540 -173 THR 183 LEU 185 -1.13787 -174 THR 183 GLU 186 -0.42837 -175 ALA 184 GLU 186 -1.08924 -176 ALA 184 THR 187 -0.55952 -177 LEU 185 THR 187 -1.33159 -178 LEU 185 ALA 188 -0.52878 -179 GLU 186 ALA 188 -1.02502 -180 GLU 186 LEU 189 -0.34669 -181 THR 187 LEU 189 -1.08144 -182 ALA 188 LYS 190 -0.70095 -183 ASP 193 ALA 195 -1.07080 -184 ASP 193 ALA 196 -0.42566 -185 LYS 194 ALA 196 -1.15321 -186 LYS 194 ILE 197 -0.58752 -187 ALA 195 ILE 197 -1.38152 -188 ALA 195 GLU 198 -0.76591 -189 ALA 196 GLU 198 -1.30376 -190 ALA 196 ALA 199 -0.36900 -191 ILE 197 ALA 199 -0.74370 -192 ILE 197 LYS 200 -0.37921 -193 GLU 198 LYS 200 -1.10057 -194 GLU 198 MET 201 -0.39959 -195 ALA 199 MET 201 -0.94734 -196 ALA 199 GLN 202 -0.47824 -197 LYS 200 GLN 202 -1.87787 -198 LYS 200 GLU 203 -0.59156 -199 MET 201 GLU 203 -1.12540 -200 MET 201 LEU 204 -0.50723 -201 GLN 202 LEU 204 -1.41138 -202 GLN 202 ALA 205 -0.66689 -203 GLU 203 ALA 205 -1.25474 -204 GLU 203 GLN 206 -0.38100 -205 LEU 204 GLN 206 -0.92760 -206 LEU 204 VAL 207 -0.40110 -207 ALA 205 VAL 207 -0.73610 -208 SER 208 LYS 210 -0.89439 -209 SER 208 LEU 211 -0.35766 -210 GLN 209 LEU 211 -0.81505 -211 GLN 209 MET 212 -0.34977 -212 LYS 210 MET 212 -1.22110 -213 LYS 210 GLU 213 -0.46613 -214 LEU 211 GLU 213 -1.16499 -215 LEU 211 ILE 214 -0.60448 -216 MET 212 ILE 214 -1.18374 -217 MET 212 ALA 215 -0.54705 -218 GLU 213 ALA 215 -0.97090 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.60976 - 2 VAL 7 ASN 28 -0.67102 - 3 PRO 9 LYS 27 -0.41142 - 4 LEU 10 ALA 26 -0.44242 - 5 LEU 10 GLY 56 -0.31024 - 6 SER 11 ILE 25 -0.72084 - 7 SER 11 GLN 55 -0.95760 - 8 LEU 12 THR 23 -0.46631 - 9 LEU 12 LEU 54 -0.64033 - 10 GLY 13 THR 22 -0.33855 - 11 GLY 13 VAL 53 -0.54463 - 12 ILE 14 MET 21 -0.37666 - 13 GLU 15 VAL 20 -0.91198 - 14 THR 16 GLY 18 -1.41913 - 15 GLY 19 ARG 60 -0.65738 - 16 VAL 20 LYS 59 -0.43184 - 17 ALA 26 ASN 28 -0.51899 - 18 PRO 32 ILE 91 -0.38101 - 19 THR 33 ASP 90 -0.48217 - 20 LYS 34 PHE 89 -0.47297 - 21 HIS 35 THR 88 -0.47605 - 22 SER 36 VAL 87 -0.43893 - 23 PHE 39 ARG 219 -0.89293 - 24 THR 41 ARG 80 -0.31823 - 25 GLU 43 ASN 45 -0.72066 - 26 GLU 43 PRO 79 -0.49521 - 27 ASP 44 ALA 78 -0.30418 - 28 SER 47 GLY 74 -0.34462 - 29 ALA 48 LEU 72 -0.40637 - 30 VAL 49 ASN 71 -0.30263 - 31 VAL 49 THR 223 -0.77539 - 32 SER 50 PHE 70 -0.70964 - 33 ILE 51 GLN 69 -0.86205 - 34 HIS 52 GLY 68 -0.64028 - 35 VAL 53 SER 66 -0.96472 - 36 LEU 54 LYS 65 -0.59761 - 37 GLN 55 ASN 64 -0.30116 - 38 ARG 60 ALA 62 -0.97416 - 39 ALA 61 ASP 63 -0.86507 - 40 ILE 85 ALA 101 -0.57143 - 41 PHE 89 HIS 98 -0.42115 - 42 ASP 90 LEU 97 -0.68089 - 43 ILE 91 GLY 95 -0.47210 - 44 ASP 92 ASP 94 -0.96051 - 45 ILE 96 ILE 114 -0.35332 - 46 LEU 97 THR 113 -0.51267 - 47 HIS 98 ILE 112 -0.55120 - 48 VAL 99 LYS 111 -0.48240 - 49 SER 100 GLN 110 -0.50087 - 50 ALA 101 LYS 108 -0.36603 - 51 LYS 102 GLY 107 -0.62763 - 52 ASP 103 ASN 105 -0.67152 - 53 LYS 115 SER 117 -0.88840 - 54 LEU 120 GLU 124 -0.38299 - 55 ASN 121 ASP 123 -0.98187 - 56 ASN 121 GLU 124 -0.46476 - 57 GLU 122 GLU 124 -1.11342 - 58 GLU 122 ILE 125 -0.45766 - 59 ASP 123 ILE 125 -1.13512 - 60 ASP 123 GLN 126 -0.48970 - 61 GLU 124 GLN 126 -1.65823 - 62 GLU 124 LYS 127 -0.64431 - 63 ILE 125 LYS 127 -1.34448 - 64 ILE 125 MET 128 -0.40738 - 65 GLN 126 MET 128 -1.08313 - 66 GLN 126 VAL 129 -0.62131 - 67 LYS 127 VAL 129 -1.58236 - 68 LYS 127 ARG 130 -0.56393 - 69 MET 128 ARG 130 -0.86297 - 70 MET 128 ASP 131 -0.44763 - 71 VAL 129 ASP 131 -0.96557 - 72 ARG 130 ALA 132 -0.58458 - 73 ARG 130 GLU 133 -0.32140 - 74 ASP 131 GLU 133 -1.46577 - 75 ASP 131 ALA 134 -0.46124 - 76 ALA 132 ALA 134 -0.94108 - 77 ALA 132 ASN 135 -0.51124 - 78 GLU 133 ASN 135 -1.07571 - 79 ASN 135 GLU 137 -1.30172 - 80 ASN 135 ALA 138 -0.52017 - 81 ALA 136 ALA 138 -1.08898 - 82 ALA 136 ASP 139 -0.54670 - 83 GLU 137 ASP 139 -1.62332 - 84 GLU 137 ARG 140 -0.59611 - 85 ALA 138 ARG 140 -1.37224 - 86 ALA 138 LYS 141 -0.59835 - 87 ASP 139 LYS 141 -1.13685 - 88 ASP 139 PHE 142 -0.42514 - 89 ARG 140 PHE 142 -0.77980 - 90 ARG 140 GLU 143 -0.47725 - 91 LYS 141 GLU 143 -1.53920 - 92 LYS 141 GLU 144 -0.41145 - 93 PHE 142 GLU 144 -0.80749 - 94 PHE 142 LEU 145 -0.37701 - 95 GLU 143 LEU 145 -1.28065 - 96 GLU 143 VAL 146 -0.38779 - 97 GLU 144 VAL 146 -0.80280 - 98 GLU 144 GLN 147 -0.35822 - 99 LEU 145 GLN 147 -1.04724 -100 LEU 145 THR 148 -0.39251 -101 VAL 146 THR 148 -0.73679 -102 VAL 146 ARG 149 -0.46790 -103 GLN 147 ARG 149 -1.24919 -104 GLN 147 ASN 150 -0.48104 -105 THR 148 ASN 150 -0.92589 -106 THR 148 GLN 151 -0.34059 -107 ARG 149 GLN 151 -1.30439 -108 ARG 149 GLY 152 -0.48092 -109 ASN 150 GLY 152 -1.10971 -110 ASN 150 ASP 153 -0.36539 -111 GLN 151 ASP 153 -1.18921 -112 GLN 151 HIS 154 -0.56380 -113 GLY 152 HIS 154 -1.89409 -114 GLY 152 LEU 155 -0.74737 -115 ASP 153 LEU 155 -1.19924 -116 ASP 153 LEU 156 -0.52885 -117 HIS 154 LEU 156 -1.07282 -118 HIS 154 HIS 157 -0.53154 -119 LEU 155 HIS 157 -0.95491 -120 LEU 155 SER 158 -0.51623 -121 LEU 156 SER 158 -0.97320 -122 LEU 156 THR 159 -0.49117 -123 HIS 157 THR 159 -0.96502 -124 SER 158 ARG 160 -0.64759 -125 SER 158 LYS 161 -0.42254 -126 THR 159 LYS 161 -1.26650 -127 THR 159 GLN 162 -0.30859 -128 ARG 160 GLN 162 -0.54220 -129 LYS 161 VAL 163 -1.10304 -130 LYS 161 GLU 164 -0.35810 -131 GLN 162 GLU 164 -0.89088 -132 GLN 162 GLU 165 -0.34218 -133 VAL 163 GLU 165 -1.22196 -134 VAL 163 ALA 166 -0.47202 -135 GLU 164 ALA 166 -1.15492 -136 ALA 166 ASP 168 -1.03282 -137 ALA 166 LYS 169 -0.46066 -138 GLY 167 LYS 169 -0.68909 -139 PRO 171 ASP 173 -1.16371 -140 PRO 171 ASP 174 -0.62200 -141 ALA 172 ASP 174 -1.39622 -142 ALA 172 LYS 175 -0.48146 -143 ASP 173 LYS 175 -0.87846 -144 ASP 174 THR 176 -0.77071 -145 LYS 175 ALA 177 -0.81319 -146 LYS 175 ILE 178 -0.38943 -147 THR 176 ILE 178 -0.97293 -148 THR 176 GLU 179 -0.38319 -149 ALA 177 GLU 179 -1.01099 -150 ALA 177 SER 180 -0.54961 -151 ILE 178 SER 180 -1.39434 -152 ILE 178 ALA 181 -0.62840 -153 GLU 179 ALA 181 -1.07417 -154 GLU 179 LEU 182 -0.41586 -155 SER 180 LEU 182 -1.01220 -156 SER 180 THR 183 -0.40668 -157 ALA 181 THR 183 -1.04920 -158 ALA 181 ALA 184 -0.45743 -159 LEU 182 ALA 184 -1.13874 -160 LEU 182 LEU 185 -0.49540 -161 THR 183 LEU 185 -1.13787 -162 THR 183 GLU 186 -0.42837 -163 ALA 184 GLU 186 -1.08924 -164 ALA 184 THR 187 -0.55952 -165 LEU 185 THR 187 -1.33159 -166 LEU 185 ALA 188 -0.52878 -167 GLU 186 ALA 188 -1.02502 -168 GLU 186 LEU 189 -0.34669 -169 THR 187 LEU 189 -1.08144 -170 ALA 188 LYS 190 -0.70095 -171 ASP 193 ALA 195 -1.07080 -172 ASP 193 ALA 196 -0.42566 -173 LYS 194 ALA 196 -1.15321 -174 LYS 194 ILE 197 -0.58752 -175 ALA 195 ILE 197 -1.38152 -176 ALA 195 GLU 198 -0.76591 -177 ALA 196 GLU 198 -1.30376 -178 ALA 196 ALA 199 -0.36900 -179 ILE 197 ALA 199 -0.74370 -180 ILE 197 LYS 200 -0.37921 -181 GLU 198 LYS 200 -1.10057 -182 GLU 198 MET 201 -0.39959 -183 ALA 199 MET 201 -0.94734 -184 ALA 199 GLN 202 -0.47824 -185 LYS 200 GLN 202 -1.87787 -186 LYS 200 GLU 203 -0.59156 -187 MET 201 GLU 203 -1.12540 -188 MET 201 LEU 204 -0.50723 -189 GLN 202 LEU 204 -1.41138 -190 GLN 202 ALA 205 -0.66689 -191 GLU 203 ALA 205 -1.25474 -192 GLU 203 GLN 206 -0.38100 -193 LEU 204 GLN 206 -0.92760 -194 LEU 204 VAL 207 -0.40110 -195 ALA 205 VAL 207 -0.73610 -196 SER 208 LYS 210 -0.89439 -197 SER 208 LEU 211 -0.35766 -198 GLN 209 LEU 211 -0.81505 -199 GLN 209 MET 212 -0.34977 -200 LYS 210 MET 212 -1.22110 -201 LYS 210 GLU 213 -0.46613 -202 LEU 211 GLU 213 -1.16499 -203 LEU 211 ILE 214 -0.60448 -204 MET 212 ILE 214 -1.18374 -205 MET 212 ALA 215 -0.54705 -206 GLU 213 ALA 215 -0.97090 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 47 52 72 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 48 53 73 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.357334112375177 1 - roznica 0.356758300788662 1 - roznica 0.356207382483596 1 - roznica 0.355680478974711 1 - roznica 0.355176692987242 1 - roznica 0.354695117288232 1 - roznica 0.354234843569282 1 - roznica 0.353794971290928 1 - roznica 0.353374616361860 1 - roznica 0.352972919569277 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 GLU 43 ARG 80 - 94 ASP 44 GLN 46 - 95 ASP 44 PRO 77 - 96 ASP 44 ALA 78 - 97 ASP 44 PRO 79 - 98 ASN 45 SER 47 - 99 ASN 45 PRO 77 -100 GLN 46 ALA 48 -101 SER 47 ASP 73 -102 SER 47 GLY 74 -103 ALA 48 ASN 71 -104 ALA 48 LEU 72 -105 ALA 48 ASP 73 -106 ALA 48 THR 223 -107 VAL 49 PHE 70 -108 VAL 49 ASN 71 -109 VAL 49 LEU 222 -110 VAL 49 THR 223 -111 SER 50 GLN 69 -112 SER 50 PHE 70 -113 SER 50 ASN 71 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 ILE 51 PHE 70 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 ASN 105 -181 LYS 102 SER 106 -182 LYS 102 GLY 107 -183 LYS 102 LYS 108 -184 ASP 103 ASN 105 -185 ASP 103 SER 106 -186 LYS 104 SER 106 -187 ASN 105 GLY 107 -188 ILE 114 ALA 116 -189 ILE 114 SER 117 -190 LYS 115 SER 117 -191 ALA 116 SER 118 -192 LEU 120 GLU 122 -193 LEU 120 ASP 123 -194 LEU 120 GLU 124 -195 ASN 121 ASP 123 -196 ASN 121 GLU 124 -197 GLU 122 GLU 124 -198 GLU 122 ILE 125 -199 ASP 123 ILE 125 -200 ASP 123 GLN 126 -201 GLU 124 GLN 126 -202 GLU 124 LYS 127 -203 ILE 125 LYS 127 -204 ILE 125 MET 128 -205 GLN 126 MET 128 -206 GLN 126 VAL 129 -207 GLN 126 ARG 130 -208 LYS 127 VAL 129 -209 LYS 127 ARG 130 -210 LYS 127 ASP 131 -211 MET 128 ARG 130 -212 MET 128 ASP 131 -213 VAL 129 ASP 131 -214 VAL 129 ALA 132 -215 ARG 130 ALA 132 -216 ARG 130 GLU 133 -217 ASP 131 GLU 133 -218 ASP 131 ALA 134 -219 ASP 131 ASN 135 -220 ALA 132 ALA 134 -221 ALA 132 ASN 135 -222 GLU 133 ASN 135 -223 ALA 134 ALA 136 -224 ASN 135 GLU 137 -225 ASN 135 ALA 138 -226 ASN 135 ASP 139 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 GLU 137 ASP 139 -230 GLU 137 ARG 140 -231 GLU 137 LYS 141 -232 ALA 138 ARG 140 -233 ALA 138 LYS 141 -234 ALA 138 PHE 142 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ASP 139 GLU 143 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 LYS 141 GLU 143 -241 LYS 141 GLU 144 -242 PHE 142 GLU 144 -243 PHE 142 LEU 145 -244 GLU 143 LEU 145 -245 GLU 143 VAL 146 -246 GLU 144 VAL 146 -247 GLU 144 GLN 147 -248 LEU 145 GLN 147 -249 LEU 145 THR 148 -250 LEU 145 ARG 149 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 LEU 182 ALA 184 -328 LEU 182 LEU 185 -329 THR 183 LEU 185 -330 THR 183 GLU 186 -331 ALA 184 GLU 186 -332 ALA 184 THR 187 -333 ALA 184 ALA 188 -334 LEU 185 THR 187 -335 LEU 185 ALA 188 -336 GLU 186 ALA 188 -337 GLU 186 LEU 189 -338 THR 187 LEU 189 -339 THR 187 LYS 190 -340 ALA 188 LYS 190 -341 LEU 189 GLY 191 -342 GLY 191 ASP 193 -343 GLU 192 LYS 194 -344 ASP 193 ALA 195 -345 ASP 193 ALA 196 -346 LYS 194 ALA 196 -347 LYS 194 ILE 197 -348 LYS 194 GLU 198 -349 ALA 195 ILE 197 -350 ALA 195 GLU 198 -351 ALA 195 ALA 199 -352 ALA 196 GLU 198 -353 ALA 196 ALA 199 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 GLU 198 LYS 200 -357 GLU 198 MET 201 -358 ALA 199 MET 201 -359 ALA 199 GLN 202 -360 LYS 200 GLN 202 -361 LYS 200 GLU 203 -362 MET 201 GLU 203 -363 MET 201 LEU 204 -364 MET 201 ALA 205 -365 GLN 202 LEU 204 -366 GLN 202 ALA 205 -367 GLU 203 ALA 205 -368 GLU 203 GLN 206 -369 LEU 204 GLN 206 -370 LEU 204 VAL 207 -371 ALA 205 VAL 207 -372 ALA 205 SER 208 -373 GLN 206 SER 208 -374 VAL 207 GLN 209 -375 SER 208 LYS 210 -376 SER 208 LEU 211 -377 GLN 209 LEU 211 -378 GLN 209 MET 212 -379 LYS 210 MET 212 -380 LYS 210 GLU 213 -381 LYS 210 ILE 214 -382 LEU 211 GLU 213 -383 LEU 211 ILE 214 -384 LEU 211 ALA 215 -385 MET 212 ILE 214 -386 MET 212 ALA 215 -387 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -208.933293449899 - VDW energy between peptide-group centers: -396.351557191227 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.60508 - 2 VAL 7 ASN 28 -0.67438 - 3 VAL 7 THR 29 -0.62591 - 4 THR 8 LYS 27 -0.30979 - 5 PRO 9 LYS 27 -0.41060 - 6 LEU 10 ALA 26 -0.43752 - 7 LEU 10 GLN 55 -0.50335 - 8 LEU 10 GLY 56 -0.30971 - 9 SER 11 ILE 25 -0.71741 - 10 SER 11 GLN 55 -0.95287 - 11 LEU 12 THR 23 -0.47138 - 12 LEU 12 LEU 24 -0.37651 - 13 LEU 12 LEU 54 -0.64715 - 14 GLY 13 THR 22 -0.34605 - 15 GLY 13 VAL 53 -0.55199 - 16 ILE 14 MET 21 -0.38078 - 17 GLU 15 GLY 19 -0.50737 - 18 GLU 15 VAL 20 -0.91301 - 19 THR 16 GLY 18 -1.35191 - 20 THR 16 LEU 221 -0.30394 - 21 GLY 19 ARG 60 -0.65452 - 22 VAL 20 LYS 59 -0.42417 - 23 VAL 20 ARG 60 -0.63080 - 24 ALA 26 ASN 28 -0.50857 - 25 PRO 32 ILE 91 -0.37801 - 26 THR 33 ASP 90 -0.48273 - 27 LYS 34 THR 88 -0.33900 - 28 LYS 34 PHE 89 -0.47841 - 29 HIS 35 THR 88 -0.47936 - 30 SER 36 VAL 87 -0.42941 - 31 PHE 39 ARG 219 -0.89442 - 32 THR 41 ARG 80 -0.31821 - 33 GLU 43 ASN 45 -0.73889 - 34 GLU 43 PRO 79 -0.46719 - 35 ASP 44 ALA 78 -0.30331 - 36 SER 47 ASP 73 -0.33190 - 37 SER 47 GLY 74 -0.33604 - 38 ALA 48 LEU 72 -0.40568 - 39 VAL 49 ASN 71 -0.30279 - 40 VAL 49 THR 223 -0.77591 - 41 SER 50 PHE 70 -0.72140 - 42 ILE 51 GLN 69 -0.88453 - 43 HIS 52 GLY 68 -0.63709 - 44 VAL 53 SER 66 -0.95407 - 45 LEU 54 ASN 64 -0.36212 - 46 LEU 54 LYS 65 -0.59412 - 47 GLN 55 ASN 64 -0.30231 - 48 ARG 60 ALA 62 -0.96738 - 49 ALA 61 ASP 63 -0.86713 - 50 ILE 85 ALA 101 -0.56806 - 51 PHE 89 HIS 98 -0.41817 - 52 ASP 90 LEU 97 -0.68184 - 53 ILE 91 GLY 95 -0.47696 - 54 ILE 91 ILE 96 -0.43097 - 55 ASP 92 ASP 94 -0.95647 - 56 ILE 96 ILE 114 -0.35653 - 57 LEU 97 THR 113 -0.51572 - 58 HIS 98 ILE 112 -0.55081 - 59 VAL 99 LYS 111 -0.48433 - 60 SER 100 GLU 109 -0.41046 - 61 SER 100 GLN 110 -0.49843 - 62 ALA 101 LYS 108 -0.36840 - 63 LYS 102 GLY 107 -0.61854 - 64 LYS 102 LYS 108 -0.30446 - 65 ASP 103 ASN 105 -0.67466 - 66 LYS 115 SER 117 -0.88213 - 67 LEU 120 GLU 124 -0.37541 - 68 ASN 121 ASP 123 -0.95473 - 69 ASN 121 GLU 124 -0.44258 - 70 GLU 122 GLU 124 -1.05162 - 71 GLU 122 ILE 125 -0.45941 - 72 ASP 123 ILE 125 -1.20261 - 73 ASP 123 GLN 126 -0.51164 - 74 GLU 124 GLN 126 -1.69390 - 75 GLU 124 LYS 127 -0.66524 - 76 ILE 125 LYS 127 -1.30573 - 77 ILE 125 MET 128 -0.39697 - 78 GLN 126 MET 128 -1.02501 - 79 GLN 126 VAL 129 -0.58867 - 80 LYS 127 VAL 129 -1.50309 - 81 LYS 127 ARG 130 -0.55027 - 82 MET 128 ARG 130 -0.85546 - 83 MET 128 ASP 131 -0.44574 - 84 VAL 129 ASP 131 -0.96288 - 85 ARG 130 ALA 132 -0.61376 - 86 ARG 130 GLU 133 -0.33508 - 87 ASP 131 GLU 133 -1.47208 - 88 ASP 131 ALA 134 -0.46427 - 89 ALA 132 ALA 134 -0.93603 - 90 ALA 132 ASN 135 -0.49049 - 91 GLU 133 ASN 135 -1.02000 - 92 ASN 135 GLU 137 -1.31612 - 93 ASN 135 ALA 138 -0.52606 - 94 ALA 136 ALA 138 -1.08093 - 95 ALA 136 ASP 139 -0.53271 - 96 GLU 137 ASP 139 -1.54050 - 97 GLU 137 ARG 140 -0.57573 - 98 ALA 138 ARG 140 -1.38028 - 99 ALA 138 LYS 141 -0.59749 -100 ASP 139 LYS 141 -1.14592 -101 ASP 139 PHE 142 -0.44710 -102 ARG 140 PHE 142 -0.81516 -103 ARG 140 GLU 143 -0.48712 -104 LYS 141 GLU 143 -1.53141 -105 LYS 141 GLU 144 -0.40469 -106 PHE 142 GLU 144 -0.78563 -107 PHE 142 LEU 145 -0.36734 -108 GLU 143 LEU 145 -1.23294 -109 GLU 143 VAL 146 -0.38069 -110 GLU 144 VAL 146 -0.82050 -111 GLU 144 GLN 147 -0.36053 -112 LEU 145 GLN 147 -1.04644 -113 LEU 145 THR 148 -0.41234 -114 VAL 146 THR 148 -0.77110 -115 VAL 146 ARG 149 -0.48129 -116 GLN 147 ARG 149 -1.24402 -117 GLN 147 ASN 150 -0.47819 -118 THR 148 ASN 150 -0.91318 -119 THR 148 GLN 151 -0.33882 -120 ARG 149 GLN 151 -1.24453 -121 ARG 149 GLY 152 -0.46789 -122 ASN 150 GLY 152 -1.11753 -123 ASN 150 ASP 153 -0.36987 -124 GLN 151 ASP 153 -1.19588 -125 GLN 151 HIS 154 -0.56477 -126 GLY 152 HIS 154 -1.86177 -127 GLY 152 LEU 155 -0.74125 -128 ASP 153 LEU 155 -1.19622 -129 ASP 153 LEU 156 -0.53062 -130 HIS 154 LEU 156 -1.08676 -131 HIS 154 HIS 157 -0.54097 -132 LEU 155 HIS 157 -0.96513 -133 LEU 155 SER 158 -0.51476 -134 LEU 156 SER 158 -0.96247 -135 LEU 156 THR 159 -0.48222 -136 HIS 157 THR 159 -0.95869 -137 SER 158 ARG 160 -0.66423 -138 SER 158 LYS 161 -0.42663 -139 THR 159 LYS 161 -1.26408 -140 THR 159 GLN 162 -0.30422 -141 ARG 160 GLN 162 -0.52470 -142 LYS 161 VAL 163 -1.10731 -143 LYS 161 GLU 164 -0.37156 -144 GLN 162 GLU 164 -0.94101 -145 GLN 162 GLU 165 -0.36130 -146 VAL 163 GLU 165 -1.25014 -147 VAL 163 ALA 166 -0.47107 -148 GLU 164 ALA 166 -1.08384 -149 ALA 166 ASP 168 -1.02444 -150 ALA 166 LYS 169 -0.45870 -151 GLY 167 LYS 169 -0.68744 -152 PRO 171 ASP 173 -1.15550 -153 PRO 171 ASP 174 -0.62122 -154 ALA 172 ASP 174 -1.40581 -155 ALA 172 LYS 175 -0.48862 -156 ASP 173 LYS 175 -0.89238 -157 ASP 174 THR 176 -0.76748 -158 LYS 175 ALA 177 -0.81474 -159 LYS 175 ILE 178 -0.39388 -160 THR 176 ILE 178 -0.99939 -161 THR 176 GLU 179 -0.38440 -162 ALA 177 GLU 179 -1.00313 -163 ALA 177 SER 180 -0.54352 -164 ILE 178 SER 180 -1.38528 -165 ILE 178 ALA 181 -0.62283 -166 GLU 179 ALA 181 -1.07824 -167 GLU 179 LEU 182 -0.41799 -168 SER 180 LEU 182 -1.01797 -169 SER 180 THR 183 -0.41107 -170 ALA 181 THR 183 -1.05288 -171 ALA 181 ALA 184 -0.45794 -172 LEU 182 ALA 184 -1.13377 -173 LEU 182 LEU 185 -0.49406 -174 THR 183 LEU 185 -1.13809 -175 THR 183 GLU 186 -0.42643 -176 ALA 184 GLU 186 -1.08649 -177 ALA 184 THR 187 -0.56343 -178 LEU 185 THR 187 -1.34729 -179 LEU 185 ALA 188 -0.53282 -180 GLU 186 ALA 188 -1.03445 -181 GLU 186 LEU 189 -0.34522 -182 THR 187 LEU 189 -1.07264 -183 ALA 188 LYS 190 -0.68940 -184 ASP 193 ALA 195 -1.07424 -185 ASP 193 ALA 196 -0.42768 -186 LYS 194 ALA 196 -1.16834 -187 LYS 194 ILE 197 -0.58575 -188 ALA 195 ILE 197 -1.37212 -189 ALA 195 GLU 198 -0.76174 -190 ALA 196 GLU 198 -1.29461 -191 ALA 196 ALA 199 -0.37462 -192 ILE 197 ALA 199 -0.76248 -193 ILE 197 LYS 200 -0.38832 -194 GLU 198 LYS 200 -1.11127 -195 GLU 198 MET 201 -0.40078 -196 ALA 199 MET 201 -0.94634 -197 ALA 199 GLN 202 -0.46575 -198 LYS 200 GLN 202 -1.83276 -199 LYS 200 GLU 203 -0.58355 -200 MET 201 GLU 203 -1.13212 -201 MET 201 LEU 204 -0.51350 -202 GLN 202 LEU 204 -1.44888 -203 GLN 202 ALA 205 -0.68031 -204 GLU 203 ALA 205 -1.25884 -205 GLU 203 GLN 206 -0.38022 -206 LEU 204 GLN 206 -0.91714 -207 LEU 204 VAL 207 -0.39122 -208 ALA 205 VAL 207 -0.72651 -209 SER 208 LYS 210 -0.90342 -210 SER 208 LEU 211 -0.36501 -211 GLN 209 LEU 211 -0.82552 -212 GLN 209 MET 212 -0.34997 -213 LYS 210 MET 212 -1.19688 -214 LYS 210 GLU 213 -0.46239 -215 LEU 211 GLU 213 -1.16127 -216 LEU 211 ILE 214 -0.59840 -217 MET 212 ILE 214 -1.16797 -218 MET 212 ALA 215 -0.54632 -219 GLU 213 ALA 215 -0.98039 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.60508 - 2 VAL 7 ASN 28 -0.67438 - 3 PRO 9 LYS 27 -0.41060 - 4 LEU 10 ALA 26 -0.43752 - 5 LEU 10 GLY 56 -0.30971 - 6 SER 11 ILE 25 -0.71741 - 7 SER 11 GLN 55 -0.95287 - 8 LEU 12 THR 23 -0.47138 - 9 LEU 12 LEU 54 -0.64715 - 10 GLY 13 THR 22 -0.34605 - 11 GLY 13 VAL 53 -0.55199 - 12 ILE 14 MET 21 -0.38078 - 13 GLU 15 VAL 20 -0.91301 - 14 THR 16 GLY 18 -1.35191 - 15 THR 16 LEU 221 -0.30394 - 16 GLY 19 ARG 60 -0.65452 - 17 VAL 20 LYS 59 -0.42417 - 18 ALA 26 ASN 28 -0.50857 - 19 PRO 32 ILE 91 -0.37801 - 20 THR 33 ASP 90 -0.48273 - 21 LYS 34 PHE 89 -0.47841 - 22 HIS 35 THR 88 -0.47936 - 23 SER 36 VAL 87 -0.42941 - 24 PHE 39 ARG 219 -0.89442 - 25 THR 41 ARG 80 -0.31821 - 26 GLU 43 ASN 45 -0.73889 - 27 GLU 43 PRO 79 -0.46719 - 28 ASP 44 ALA 78 -0.30331 - 29 SER 47 GLY 74 -0.33604 - 30 ALA 48 LEU 72 -0.40568 - 31 VAL 49 ASN 71 -0.30279 - 32 VAL 49 THR 223 -0.77591 - 33 SER 50 PHE 70 -0.72140 - 34 ILE 51 GLN 69 -0.88453 - 35 HIS 52 GLY 68 -0.63709 - 36 VAL 53 SER 66 -0.95407 - 37 LEU 54 LYS 65 -0.59412 - 38 GLN 55 ASN 64 -0.30231 - 39 ARG 60 ALA 62 -0.96738 - 40 ALA 61 ASP 63 -0.86713 - 41 ILE 85 ALA 101 -0.56806 - 42 PHE 89 HIS 98 -0.41817 - 43 ASP 90 LEU 97 -0.68184 - 44 ILE 91 GLY 95 -0.47696 - 45 ASP 92 ASP 94 -0.95647 - 46 ILE 96 ILE 114 -0.35653 - 47 LEU 97 THR 113 -0.51572 - 48 HIS 98 ILE 112 -0.55081 - 49 VAL 99 LYS 111 -0.48433 - 50 SER 100 GLN 110 -0.49843 - 51 ALA 101 LYS 108 -0.36840 - 52 LYS 102 GLY 107 -0.61854 - 53 ASP 103 ASN 105 -0.67466 - 54 LYS 115 SER 117 -0.88213 - 55 LEU 120 GLU 124 -0.37541 - 56 ASN 121 ASP 123 -0.95473 - 57 ASN 121 GLU 124 -0.44258 - 58 GLU 122 GLU 124 -1.05162 - 59 GLU 122 ILE 125 -0.45941 - 60 ASP 123 ILE 125 -1.20261 - 61 ASP 123 GLN 126 -0.51164 - 62 GLU 124 GLN 126 -1.69390 - 63 GLU 124 LYS 127 -0.66524 - 64 ILE 125 LYS 127 -1.30573 - 65 ILE 125 MET 128 -0.39697 - 66 GLN 126 MET 128 -1.02501 - 67 GLN 126 VAL 129 -0.58867 - 68 LYS 127 VAL 129 -1.50309 - 69 LYS 127 ARG 130 -0.55027 - 70 MET 128 ARG 130 -0.85546 - 71 MET 128 ASP 131 -0.44574 - 72 VAL 129 ASP 131 -0.96288 - 73 ARG 130 ALA 132 -0.61376 - 74 ARG 130 GLU 133 -0.33508 - 75 ASP 131 GLU 133 -1.47208 - 76 ASP 131 ALA 134 -0.46427 - 77 ALA 132 ALA 134 -0.93603 - 78 ALA 132 ASN 135 -0.49049 - 79 GLU 133 ASN 135 -1.02000 - 80 ASN 135 GLU 137 -1.31612 - 81 ASN 135 ALA 138 -0.52606 - 82 ALA 136 ALA 138 -1.08093 - 83 ALA 136 ASP 139 -0.53271 - 84 GLU 137 ASP 139 -1.54050 - 85 GLU 137 ARG 140 -0.57573 - 86 ALA 138 ARG 140 -1.38028 - 87 ALA 138 LYS 141 -0.59749 - 88 ASP 139 LYS 141 -1.14592 - 89 ASP 139 PHE 142 -0.44710 - 90 ARG 140 PHE 142 -0.81516 - 91 ARG 140 GLU 143 -0.48712 - 92 LYS 141 GLU 143 -1.53141 - 93 LYS 141 GLU 144 -0.40469 - 94 PHE 142 GLU 144 -0.78563 - 95 PHE 142 LEU 145 -0.36734 - 96 GLU 143 LEU 145 -1.23294 - 97 GLU 143 VAL 146 -0.38069 - 98 GLU 144 VAL 146 -0.82050 - 99 GLU 144 GLN 147 -0.36053 -100 LEU 145 GLN 147 -1.04644 -101 LEU 145 THR 148 -0.41234 -102 VAL 146 THR 148 -0.77110 -103 VAL 146 ARG 149 -0.48129 -104 GLN 147 ARG 149 -1.24402 -105 GLN 147 ASN 150 -0.47819 -106 THR 148 ASN 150 -0.91318 -107 THR 148 GLN 151 -0.33882 -108 ARG 149 GLN 151 -1.24453 -109 ARG 149 GLY 152 -0.46789 -110 ASN 150 GLY 152 -1.11753 -111 ASN 150 ASP 153 -0.36987 -112 GLN 151 ASP 153 -1.19588 -113 GLN 151 HIS 154 -0.56477 -114 GLY 152 HIS 154 -1.86177 -115 GLY 152 LEU 155 -0.74125 -116 ASP 153 LEU 155 -1.19622 -117 ASP 153 LEU 156 -0.53062 -118 HIS 154 LEU 156 -1.08676 -119 HIS 154 HIS 157 -0.54097 -120 LEU 155 HIS 157 -0.96513 -121 LEU 155 SER 158 -0.51476 -122 LEU 156 SER 158 -0.96247 -123 LEU 156 THR 159 -0.48222 -124 HIS 157 THR 159 -0.95869 -125 SER 158 ARG 160 -0.66423 -126 SER 158 LYS 161 -0.42663 -127 THR 159 LYS 161 -1.26408 -128 THR 159 GLN 162 -0.30422 -129 ARG 160 GLN 162 -0.52470 -130 LYS 161 VAL 163 -1.10731 -131 LYS 161 GLU 164 -0.37156 -132 GLN 162 GLU 164 -0.94101 -133 GLN 162 GLU 165 -0.36130 -134 VAL 163 GLU 165 -1.25014 -135 VAL 163 ALA 166 -0.47107 -136 GLU 164 ALA 166 -1.08384 -137 ALA 166 ASP 168 -1.02444 -138 ALA 166 LYS 169 -0.45870 -139 GLY 167 LYS 169 -0.68744 -140 PRO 171 ASP 173 -1.15550 -141 PRO 171 ASP 174 -0.62122 -142 ALA 172 ASP 174 -1.40581 -143 ALA 172 LYS 175 -0.48862 -144 ASP 173 LYS 175 -0.89238 -145 ASP 174 THR 176 -0.76748 -146 LYS 175 ALA 177 -0.81474 -147 LYS 175 ILE 178 -0.39388 -148 THR 176 ILE 178 -0.99939 -149 THR 176 GLU 179 -0.38440 -150 ALA 177 GLU 179 -1.00313 -151 ALA 177 SER 180 -0.54352 -152 ILE 178 SER 180 -1.38528 -153 ILE 178 ALA 181 -0.62283 -154 GLU 179 ALA 181 -1.07824 -155 GLU 179 LEU 182 -0.41799 -156 SER 180 LEU 182 -1.01797 -157 SER 180 THR 183 -0.41107 -158 ALA 181 THR 183 -1.05288 -159 ALA 181 ALA 184 -0.45794 -160 LEU 182 ALA 184 -1.13377 -161 LEU 182 LEU 185 -0.49406 -162 THR 183 LEU 185 -1.13809 -163 THR 183 GLU 186 -0.42643 -164 ALA 184 GLU 186 -1.08649 -165 ALA 184 THR 187 -0.56343 -166 LEU 185 THR 187 -1.34729 -167 LEU 185 ALA 188 -0.53282 -168 GLU 186 ALA 188 -1.03445 -169 GLU 186 LEU 189 -0.34522 -170 THR 187 LEU 189 -1.07264 -171 ALA 188 LYS 190 -0.68940 -172 ASP 193 ALA 195 -1.07424 -173 ASP 193 ALA 196 -0.42768 -174 LYS 194 ALA 196 -1.16834 -175 LYS 194 ILE 197 -0.58575 -176 ALA 195 ILE 197 -1.37212 -177 ALA 195 GLU 198 -0.76174 -178 ALA 196 GLU 198 -1.29461 -179 ALA 196 ALA 199 -0.37462 -180 ILE 197 ALA 199 -0.76248 -181 ILE 197 LYS 200 -0.38832 -182 GLU 198 LYS 200 -1.11127 -183 GLU 198 MET 201 -0.40078 -184 ALA 199 MET 201 -0.94634 -185 ALA 199 GLN 202 -0.46575 -186 LYS 200 GLN 202 -1.83276 -187 LYS 200 GLU 203 -0.58355 -188 MET 201 GLU 203 -1.13212 -189 MET 201 LEU 204 -0.51350 -190 GLN 202 LEU 204 -1.44888 -191 GLN 202 ALA 205 -0.68031 -192 GLU 203 ALA 205 -1.25884 -193 GLU 203 GLN 206 -0.38022 -194 LEU 204 GLN 206 -0.91714 -195 LEU 204 VAL 207 -0.39122 -196 ALA 205 VAL 207 -0.72651 -197 SER 208 LYS 210 -0.90342 -198 SER 208 LEU 211 -0.36501 -199 GLN 209 LEU 211 -0.82552 -200 GLN 209 MET 212 -0.34997 -201 LYS 210 MET 212 -1.19688 -202 LYS 210 GLU 213 -0.46239 -203 LEU 211 GLU 213 -1.16127 -204 LEU 211 ILE 214 -0.59840 -205 MET 212 ILE 214 -1.16797 -206 MET 212 ALA 215 -0.54632 -207 GLU 213 ALA 215 -0.98039 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 47 52 72 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 48 53 73 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.352588766891133 1 - roznica 0.352221661404437 1 - roznica 0.351870865048812 1 - roznica 0.351535694122683 1 - roznica 0.351215525253696 1 - roznica 0.350909800723036 1 - roznica 0.350618033036773 1 - roznica 0.350339808764980 1 - roznica 0.350074791491906 1 -Velocities reset to random values, time 4.00 -Momenta zeroed out, time 4.00 - roznica 0.349844367826205 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 GLU 43 ARG 80 - 94 ASP 44 GLN 46 - 95 ASP 44 PRO 77 - 96 ASP 44 ALA 78 - 97 ASP 44 PRO 79 - 98 ASN 45 SER 47 - 99 ASN 45 PRO 77 -100 GLN 46 ALA 48 -101 SER 47 ASP 73 -102 SER 47 GLY 74 -103 ALA 48 ASN 71 -104 ALA 48 LEU 72 -105 ALA 48 ASP 73 -106 ALA 48 THR 223 -107 VAL 49 PHE 70 -108 VAL 49 ASN 71 -109 VAL 49 LEU 222 -110 VAL 49 THR 223 -111 SER 50 GLN 69 -112 SER 50 PHE 70 -113 SER 50 ASN 71 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 ILE 51 PHE 70 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 ASN 105 -181 LYS 102 SER 106 -182 LYS 102 GLY 107 -183 LYS 102 LYS 108 -184 ASP 103 ASN 105 -185 ASP 103 SER 106 -186 LYS 104 SER 106 -187 ASN 105 GLY 107 -188 ILE 114 ALA 116 -189 ILE 114 SER 117 -190 LYS 115 SER 117 -191 ALA 116 SER 118 -192 LEU 120 GLU 122 -193 LEU 120 ASP 123 -194 LEU 120 GLU 124 -195 ASN 121 ASP 123 -196 ASN 121 GLU 124 -197 ASN 121 ILE 125 -198 GLU 122 GLU 124 -199 GLU 122 ILE 125 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 ALA 134 ALA 136 -225 ASN 135 GLU 137 -226 ASN 135 ALA 138 -227 ASN 135 ASP 139 -228 ALA 136 ALA 138 -229 ALA 136 ASP 139 -230 GLU 137 ASP 139 -231 GLU 137 ARG 140 -232 GLU 137 LYS 141 -233 ALA 138 ARG 140 -234 ALA 138 LYS 141 -235 ALA 138 PHE 142 -236 ASP 139 LYS 141 -237 ASP 139 PHE 142 -238 ASP 139 GLU 143 -239 ARG 140 PHE 142 -240 ARG 140 GLU 143 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 GLU 144 THR 148 -250 LEU 145 GLN 147 -251 LEU 145 THR 148 -252 LEU 145 ARG 149 -253 VAL 146 THR 148 -254 VAL 146 ARG 149 -255 VAL 146 ASN 150 -256 GLN 147 ARG 149 -257 GLN 147 ASN 150 -258 THR 148 ASN 150 -259 THR 148 GLN 151 -260 ARG 149 GLN 151 -261 ARG 149 GLY 152 -262 ASN 150 GLY 152 -263 ASN 150 ASP 153 -264 GLN 151 ASP 153 -265 GLN 151 HIS 154 -266 GLN 151 LEU 155 -267 GLY 152 HIS 154 -268 GLY 152 LEU 155 -269 GLY 152 LEU 156 -270 ASP 153 LEU 155 -271 ASP 153 LEU 156 -272 ASP 153 HIS 157 -273 HIS 154 LEU 156 -274 HIS 154 HIS 157 -275 HIS 154 SER 158 -276 LEU 155 HIS 157 -277 LEU 155 SER 158 -278 LEU 155 THR 159 -279 LEU 156 SER 158 -280 LEU 156 THR 159 -281 HIS 157 THR 159 -282 HIS 157 ARG 160 -283 SER 158 ARG 160 -284 SER 158 LYS 161 -285 THR 159 LYS 161 -286 THR 159 GLN 162 -287 ARG 160 GLN 162 -288 ARG 160 VAL 163 -289 LYS 161 VAL 163 -290 LYS 161 GLU 164 -291 GLN 162 GLU 164 -292 GLN 162 GLU 165 -293 VAL 163 GLU 165 -294 VAL 163 ALA 166 -295 GLU 164 ALA 166 -296 GLU 165 GLY 167 -297 ALA 166 ASP 168 -298 ALA 166 LYS 169 -299 GLY 167 LYS 169 -300 ASP 168 LEU 170 -301 LEU 170 ALA 172 -302 LEU 170 ASP 173 -303 LEU 170 ASP 174 -304 PRO 171 ASP 173 -305 PRO 171 ASP 174 -306 PRO 171 LYS 175 -307 ALA 172 ASP 174 -308 ALA 172 LYS 175 -309 ASP 173 LYS 175 -310 ASP 173 THR 176 -311 ASP 174 THR 176 -312 ASP 174 ALA 177 -313 LYS 175 ALA 177 -314 LYS 175 ILE 178 -315 THR 176 ILE 178 -316 THR 176 GLU 179 -317 ALA 177 GLU 179 -318 ALA 177 SER 180 -319 ALA 177 ALA 181 -320 ILE 178 SER 180 -321 ILE 178 ALA 181 -322 ILE 178 LEU 182 -323 GLU 179 ALA 181 -324 GLU 179 LEU 182 -325 SER 180 LEU 182 -326 SER 180 THR 183 -327 ALA 181 THR 183 -328 ALA 181 ALA 184 -329 LEU 182 ALA 184 -330 LEU 182 LEU 185 -331 THR 183 LEU 185 -332 THR 183 GLU 186 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 MET 201 GLU 203 -365 MET 201 LEU 204 -366 MET 201 ALA 205 -367 GLN 202 LEU 204 -368 GLN 202 ALA 205 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -208.772725136847 - VDW energy between peptide-group centers: -396.984163675784 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.60249 - 2 VAL 7 ASN 28 -0.67445 - 3 VAL 7 THR 29 -0.62452 - 4 THR 8 LYS 27 -0.30914 - 5 PRO 9 LYS 27 -0.40793 - 6 LEU 10 ALA 26 -0.43329 - 7 LEU 10 GLN 55 -0.50576 - 8 LEU 10 GLY 56 -0.30801 - 9 SER 11 ILE 25 -0.71415 - 10 SER 11 GLN 55 -0.94575 - 11 LEU 12 THR 23 -0.47650 - 12 LEU 12 LEU 24 -0.37463 - 13 LEU 12 LEU 54 -0.65509 - 14 GLY 13 THR 22 -0.35517 - 15 GLY 13 VAL 53 -0.55598 - 16 ILE 14 MET 21 -0.38564 - 17 GLU 15 GLY 19 -0.49073 - 18 GLU 15 VAL 20 -0.90752 - 19 THR 16 GLY 18 -1.29230 - 20 THR 16 LEU 221 -0.31341 - 21 GLY 19 ARG 60 -0.65514 - 22 VAL 20 LYS 59 -0.41910 - 23 VAL 20 ARG 60 -0.62367 - 24 ALA 26 ASN 28 -0.50203 - 25 PRO 32 ILE 91 -0.37386 - 26 THR 33 ASP 90 -0.48472 - 27 LYS 34 THR 88 -0.34170 - 28 LYS 34 PHE 89 -0.48229 - 29 HIS 35 THR 88 -0.48153 - 30 SER 36 VAL 87 -0.41908 - 31 PHE 39 ARG 219 -0.89669 - 32 THR 41 ARG 80 -0.31850 - 33 GLU 43 ASN 45 -0.74726 - 34 GLU 43 PRO 79 -0.45703 - 35 ASP 44 ALA 78 -0.30233 - 36 SER 47 ASP 73 -0.33365 - 37 SER 47 GLY 74 -0.32959 - 38 ALA 48 LEU 72 -0.40602 - 39 VAL 49 ASN 71 -0.30176 - 40 VAL 49 THR 223 -0.78000 - 41 SER 50 PHE 70 -0.73013 - 42 ILE 51 GLN 69 -0.90362 - 43 HIS 52 GLY 68 -0.63376 - 44 VAL 53 SER 66 -0.94373 - 45 LEU 54 ASN 64 -0.36053 - 46 LEU 54 LYS 65 -0.59176 - 47 GLN 55 ASN 64 -0.30440 - 48 ARG 60 ALA 62 -0.96230 - 49 ALA 61 ASP 63 -0.87049 - 50 ILE 85 ALA 101 -0.56039 - 51 PHE 89 HIS 98 -0.41744 - 52 ASP 90 LEU 97 -0.68100 - 53 ILE 91 GLY 95 -0.48177 - 54 ILE 91 ILE 96 -0.43143 - 55 ASP 92 ASP 94 -0.95286 - 56 ILE 96 ILE 114 -0.35994 - 57 LEU 97 THR 113 -0.51729 - 58 HIS 98 ILE 112 -0.55335 - 59 VAL 99 LYS 111 -0.48509 - 60 SER 100 GLU 109 -0.40853 - 61 SER 100 GLN 110 -0.49778 - 62 ALA 101 LYS 108 -0.36925 - 63 LYS 102 GLY 107 -0.60445 - 64 LYS 102 LYS 108 -0.30504 - 65 ASP 103 ASN 105 -0.67698 - 66 LYS 115 SER 117 -0.87380 - 67 LEU 120 GLU 124 -0.37118 - 68 ASN 121 ASP 123 -0.93898 - 69 ASN 121 GLU 124 -0.43257 - 70 GLU 122 GLU 124 -1.02502 - 71 GLU 122 ILE 125 -0.46435 - 72 ASP 123 ILE 125 -1.25091 - 73 ASP 123 GLN 126 -0.52684 - 74 GLU 124 GLN 126 -1.71482 - 75 GLU 124 LYS 127 -0.68550 - 76 ILE 125 LYS 127 -1.29258 - 77 ILE 125 MET 128 -0.39012 - 78 GLN 126 MET 128 -0.99004 - 79 GLN 126 VAL 129 -0.56555 - 80 LYS 127 VAL 129 -1.43893 - 81 LYS 127 ARG 130 -0.53616 - 82 MET 128 ARG 130 -0.84440 - 83 MET 128 ASP 131 -0.44099 - 84 VAL 129 ASP 131 -0.96612 - 85 ARG 130 ALA 132 -0.63380 - 86 ARG 130 GLU 133 -0.34409 - 87 ASP 131 GLU 133 -1.48931 - 88 ASP 131 ALA 134 -0.46831 - 89 ALA 132 ALA 134 -0.93366 - 90 ALA 132 ASN 135 -0.47888 - 91 GLU 133 ASN 135 -0.99508 - 92 ASN 135 GLU 137 -1.32766 - 93 ASN 135 ALA 138 -0.52949 - 94 ALA 136 ALA 138 -1.07907 - 95 ALA 136 ASP 139 -0.52258 - 96 GLU 137 ASP 139 -1.48589 - 97 GLU 137 ARG 140 -0.56299 - 98 ALA 138 ARG 140 -1.38303 - 99 ALA 138 LYS 141 -0.59824 -100 ASP 139 LYS 141 -1.15781 -101 ASP 139 PHE 142 -0.46230 -102 ARG 140 PHE 142 -0.83501 -103 ARG 140 GLU 143 -0.49334 -104 LYS 141 GLU 143 -1.52520 -105 LYS 141 GLU 144 -0.39883 -106 PHE 142 GLU 144 -0.77126 -107 PHE 142 LEU 145 -0.36084 -108 GLU 143 LEU 145 -1.20578 -109 GLU 143 VAL 146 -0.37665 -110 GLU 144 VAL 146 -0.83382 -111 GLU 144 GLN 147 -0.36265 -112 LEU 145 GLN 147 -1.04848 -113 LEU 145 THR 148 -0.42903 -114 VAL 146 THR 148 -0.79863 -115 VAL 146 ARG 149 -0.49150 -116 GLN 147 ARG 149 -1.23808 -117 GLN 147 ASN 150 -0.47497 -118 THR 148 ASN 150 -0.90215 -119 THR 148 GLN 151 -0.33742 -120 ARG 149 GLN 151 -1.20404 -121 ARG 149 GLY 152 -0.45997 -122 ASN 150 GLY 152 -1.12918 -123 ASN 150 ASP 153 -0.37345 -124 GLN 151 ASP 153 -1.19428 -125 GLN 151 HIS 154 -0.56341 -126 GLY 152 HIS 154 -1.82402 -127 GLY 152 LEU 155 -0.73435 -128 ASP 153 LEU 155 -1.19568 -129 ASP 153 LEU 156 -0.53322 -130 HIS 154 LEU 156 -1.09977 -131 HIS 154 HIS 157 -0.55043 -132 LEU 155 HIS 157 -0.97435 -133 LEU 155 SER 158 -0.51373 -134 LEU 156 SER 158 -0.95557 -135 LEU 156 THR 159 -0.47738 -136 HIS 157 THR 159 -0.95523 -137 SER 158 ARG 160 -0.66779 -138 SER 158 LYS 161 -0.42599 -139 THR 159 LYS 161 -1.26409 -140 THR 159 GLN 162 -0.30022 -141 ARG 160 GLN 162 -0.51062 -142 LYS 161 VAL 163 -1.11785 -143 LYS 161 GLU 164 -0.38419 -144 GLN 162 GLU 164 -0.98456 -145 GLN 162 GLU 165 -0.37631 -146 VAL 163 GLU 165 -1.27189 -147 VAL 163 ALA 166 -0.47130 -148 GLU 164 ALA 166 -1.04374 -149 ALA 166 ASP 168 -1.01313 -150 ALA 166 LYS 169 -0.45455 -151 GLY 167 LYS 169 -0.68495 -152 PRO 171 ASP 173 -1.15472 -153 PRO 171 ASP 174 -0.62089 -154 ALA 172 ASP 174 -1.40840 -155 ALA 172 LYS 175 -0.49430 -156 ASP 173 LYS 175 -0.90531 -157 ASP 174 THR 176 -0.76717 -158 LYS 175 ALA 177 -0.81392 -159 LYS 175 ILE 178 -0.39790 -160 THR 176 ILE 178 -1.02378 -161 THR 176 GLU 179 -0.38587 -162 ALA 177 GLU 179 -0.99481 -163 ALA 177 SER 180 -0.53816 -164 ILE 178 SER 180 -1.37818 -165 ILE 178 ALA 181 -0.61839 -166 GLU 179 ALA 181 -1.07931 -167 GLU 179 LEU 182 -0.41918 -168 SER 180 LEU 182 -1.02530 -169 SER 180 THR 183 -0.41511 -170 ALA 181 THR 183 -1.05485 -171 ALA 181 ALA 184 -0.45877 -172 LEU 182 ALA 184 -1.13134 -173 LEU 182 LEU 185 -0.49313 -174 THR 183 LEU 185 -1.13965 -175 THR 183 GLU 186 -0.42490 -176 ALA 184 GLU 186 -1.08347 -177 ALA 184 THR 187 -0.56607 -178 LEU 185 THR 187 -1.36027 -179 LEU 185 ALA 188 -0.53619 -180 GLU 186 ALA 188 -1.04605 -181 GLU 186 LEU 189 -0.34455 -182 THR 187 LEU 189 -1.06464 -183 ALA 188 LYS 190 -0.67962 -184 ASP 193 ALA 195 -1.07658 -185 ASP 193 ALA 196 -0.42907 -186 LYS 194 ALA 196 -1.18133 -187 LYS 194 ILE 197 -0.58484 -188 ALA 195 ILE 197 -1.36542 -189 ALA 195 GLU 198 -0.75822 -190 ALA 196 GLU 198 -1.28663 -191 ALA 196 ALA 199 -0.37960 -192 ILE 197 ALA 199 -0.77739 -193 ILE 197 LYS 200 -0.39649 -194 GLU 198 LYS 200 -1.12309 -195 GLU 198 MET 201 -0.40043 -196 ALA 199 MET 201 -0.93881 -197 ALA 199 GLN 202 -0.45472 -198 LYS 200 GLN 202 -1.79363 -199 LYS 200 GLU 203 -0.57773 -200 MET 201 GLU 203 -1.14083 -201 MET 201 LEU 204 -0.52048 -202 GLN 202 LEU 204 -1.48090 -203 GLN 202 ALA 205 -0.69484 -204 GLU 203 ALA 205 -1.26760 -205 GLU 203 GLN 206 -0.37943 -206 LEU 204 GLN 206 -0.90652 -207 LEU 204 VAL 207 -0.38176 -208 ALA 205 VAL 207 -0.71382 -209 SER 208 LYS 210 -0.91470 -210 SER 208 LEU 211 -0.37208 -211 GLN 209 LEU 211 -0.83545 -212 GLN 209 MET 212 -0.34962 -213 LYS 210 MET 212 -1.17507 -214 LYS 210 GLU 213 -0.45919 -215 LEU 211 GLU 213 -1.16047 -216 LEU 211 ILE 214 -0.59496 -217 MET 212 ILE 214 -1.15990 -218 MET 212 ALA 215 -0.54572 -219 GLU 213 ALA 215 -0.98516 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.60249 - 2 VAL 7 ASN 28 -0.67445 - 3 PRO 9 LYS 27 -0.40793 - 4 LEU 10 ALA 26 -0.43329 - 5 LEU 10 GLY 56 -0.30801 - 6 SER 11 ILE 25 -0.71415 - 7 SER 11 GLN 55 -0.94575 - 8 LEU 12 THR 23 -0.47650 - 9 LEU 12 LEU 54 -0.65509 - 10 GLY 13 THR 22 -0.35517 - 11 GLY 13 VAL 53 -0.55598 - 12 ILE 14 MET 21 -0.38564 - 13 GLU 15 VAL 20 -0.90752 - 14 THR 16 GLY 18 -1.29230 - 15 THR 16 LEU 221 -0.31341 - 16 GLY 19 ARG 60 -0.65514 - 17 VAL 20 LYS 59 -0.41910 - 18 ALA 26 ASN 28 -0.50203 - 19 PRO 32 ILE 91 -0.37386 - 20 THR 33 ASP 90 -0.48472 - 21 LYS 34 PHE 89 -0.48229 - 22 HIS 35 THR 88 -0.48153 - 23 SER 36 VAL 87 -0.41908 - 24 PHE 39 ARG 219 -0.89669 - 25 THR 41 ARG 80 -0.31850 - 26 GLU 43 ASN 45 -0.74726 - 27 GLU 43 PRO 79 -0.45703 - 28 ASP 44 ALA 78 -0.30233 - 29 SER 47 ASP 73 -0.33365 - 30 ALA 48 LEU 72 -0.40602 - 31 VAL 49 ASN 71 -0.30176 - 32 VAL 49 THR 223 -0.78000 - 33 SER 50 PHE 70 -0.73013 - 34 ILE 51 GLN 69 -0.90362 - 35 HIS 52 GLY 68 -0.63376 - 36 VAL 53 SER 66 -0.94373 - 37 LEU 54 LYS 65 -0.59176 - 38 GLN 55 ASN 64 -0.30440 - 39 ARG 60 ALA 62 -0.96230 - 40 ALA 61 ASP 63 -0.87049 - 41 ILE 85 ALA 101 -0.56039 - 42 PHE 89 HIS 98 -0.41744 - 43 ASP 90 LEU 97 -0.68100 - 44 ILE 91 GLY 95 -0.48177 - 45 ASP 92 ASP 94 -0.95286 - 46 ILE 96 ILE 114 -0.35994 - 47 LEU 97 THR 113 -0.51729 - 48 HIS 98 ILE 112 -0.55335 - 49 VAL 99 LYS 111 -0.48509 - 50 SER 100 GLN 110 -0.49778 - 51 ALA 101 LYS 108 -0.36925 - 52 LYS 102 GLY 107 -0.60445 - 53 ASP 103 ASN 105 -0.67698 - 54 LYS 115 SER 117 -0.87380 - 55 LEU 120 GLU 124 -0.37118 - 56 ASN 121 ASP 123 -0.93898 - 57 ASN 121 GLU 124 -0.43257 - 58 GLU 122 GLU 124 -1.02502 - 59 GLU 122 ILE 125 -0.46435 - 60 ASP 123 ILE 125 -1.25091 - 61 ASP 123 GLN 126 -0.52684 - 62 GLU 124 GLN 126 -1.71482 - 63 GLU 124 LYS 127 -0.68550 - 64 ILE 125 LYS 127 -1.29258 - 65 ILE 125 MET 128 -0.39012 - 66 GLN 126 MET 128 -0.99004 - 67 GLN 126 VAL 129 -0.56555 - 68 LYS 127 VAL 129 -1.43893 - 69 LYS 127 ARG 130 -0.53616 - 70 MET 128 ARG 130 -0.84440 - 71 MET 128 ASP 131 -0.44099 - 72 VAL 129 ASP 131 -0.96612 - 73 ARG 130 ALA 132 -0.63380 - 74 ARG 130 GLU 133 -0.34409 - 75 ASP 131 GLU 133 -1.48931 - 76 ASP 131 ALA 134 -0.46831 - 77 ALA 132 ALA 134 -0.93366 - 78 ALA 132 ASN 135 -0.47888 - 79 GLU 133 ASN 135 -0.99508 - 80 ASN 135 GLU 137 -1.32766 - 81 ASN 135 ALA 138 -0.52949 - 82 ALA 136 ALA 138 -1.07907 - 83 ALA 136 ASP 139 -0.52258 - 84 GLU 137 ASP 139 -1.48589 - 85 GLU 137 ARG 140 -0.56299 - 86 ALA 138 ARG 140 -1.38303 - 87 ALA 138 LYS 141 -0.59824 - 88 ASP 139 LYS 141 -1.15781 - 89 ASP 139 PHE 142 -0.46230 - 90 ARG 140 PHE 142 -0.83501 - 91 ARG 140 GLU 143 -0.49334 - 92 LYS 141 GLU 143 -1.52520 - 93 LYS 141 GLU 144 -0.39883 - 94 PHE 142 GLU 144 -0.77126 - 95 PHE 142 LEU 145 -0.36084 - 96 GLU 143 LEU 145 -1.20578 - 97 GLU 143 VAL 146 -0.37665 - 98 GLU 144 VAL 146 -0.83382 - 99 GLU 144 GLN 147 -0.36265 -100 LEU 145 GLN 147 -1.04848 -101 LEU 145 THR 148 -0.42903 -102 VAL 146 THR 148 -0.79863 -103 VAL 146 ARG 149 -0.49150 -104 GLN 147 ARG 149 -1.23808 -105 GLN 147 ASN 150 -0.47497 -106 THR 148 ASN 150 -0.90215 -107 THR 148 GLN 151 -0.33742 -108 ARG 149 GLN 151 -1.20404 -109 ARG 149 GLY 152 -0.45997 -110 ASN 150 GLY 152 -1.12918 -111 ASN 150 ASP 153 -0.37345 -112 GLN 151 ASP 153 -1.19428 -113 GLN 151 HIS 154 -0.56341 -114 GLY 152 HIS 154 -1.82402 -115 GLY 152 LEU 155 -0.73435 -116 ASP 153 LEU 155 -1.19568 -117 ASP 153 LEU 156 -0.53322 -118 HIS 154 LEU 156 -1.09977 -119 HIS 154 HIS 157 -0.55043 -120 LEU 155 HIS 157 -0.97435 -121 LEU 155 SER 158 -0.51373 -122 LEU 156 SER 158 -0.95557 -123 LEU 156 THR 159 -0.47738 -124 HIS 157 THR 159 -0.95523 -125 SER 158 ARG 160 -0.66779 -126 SER 158 LYS 161 -0.42599 -127 THR 159 LYS 161 -1.26409 -128 THR 159 GLN 162 -0.30022 -129 ARG 160 GLN 162 -0.51062 -130 LYS 161 VAL 163 -1.11785 -131 LYS 161 GLU 164 -0.38419 -132 GLN 162 GLU 164 -0.98456 -133 GLN 162 GLU 165 -0.37631 -134 VAL 163 GLU 165 -1.27189 -135 VAL 163 ALA 166 -0.47130 -136 GLU 164 ALA 166 -1.04374 -137 ALA 166 ASP 168 -1.01313 -138 ALA 166 LYS 169 -0.45455 -139 GLY 167 LYS 169 -0.68495 -140 PRO 171 ASP 173 -1.15472 -141 PRO 171 ASP 174 -0.62089 -142 ALA 172 ASP 174 -1.40840 -143 ALA 172 LYS 175 -0.49430 -144 ASP 173 LYS 175 -0.90531 -145 ASP 174 THR 176 -0.76717 -146 LYS 175 ALA 177 -0.81392 -147 LYS 175 ILE 178 -0.39790 -148 THR 176 ILE 178 -1.02378 -149 THR 176 GLU 179 -0.38587 -150 ALA 177 GLU 179 -0.99481 -151 ALA 177 SER 180 -0.53816 -152 ILE 178 SER 180 -1.37818 -153 ILE 178 ALA 181 -0.61839 -154 GLU 179 ALA 181 -1.07931 -155 GLU 179 LEU 182 -0.41918 -156 SER 180 LEU 182 -1.02530 -157 SER 180 THR 183 -0.41511 -158 ALA 181 THR 183 -1.05485 -159 ALA 181 ALA 184 -0.45877 -160 LEU 182 ALA 184 -1.13134 -161 LEU 182 LEU 185 -0.49313 -162 THR 183 LEU 185 -1.13965 -163 THR 183 GLU 186 -0.42490 -164 ALA 184 GLU 186 -1.08347 -165 ALA 184 THR 187 -0.56607 -166 LEU 185 THR 187 -1.36027 -167 LEU 185 ALA 188 -0.53619 -168 GLU 186 ALA 188 -1.04605 -169 GLU 186 LEU 189 -0.34455 -170 THR 187 LEU 189 -1.06464 -171 ALA 188 LYS 190 -0.67962 -172 ASP 193 ALA 195 -1.07658 -173 ASP 193 ALA 196 -0.42907 -174 LYS 194 ALA 196 -1.18133 -175 LYS 194 ILE 197 -0.58484 -176 ALA 195 ILE 197 -1.36542 -177 ALA 195 GLU 198 -0.75822 -178 ALA 196 GLU 198 -1.28663 -179 ALA 196 ALA 199 -0.37960 -180 ILE 197 ALA 199 -0.77739 -181 ILE 197 LYS 200 -0.39649 -182 GLU 198 LYS 200 -1.12309 -183 GLU 198 MET 201 -0.40043 -184 ALA 199 MET 201 -0.93881 -185 ALA 199 GLN 202 -0.45472 -186 LYS 200 GLN 202 -1.79363 -187 LYS 200 GLU 203 -0.57773 -188 MET 201 GLU 203 -1.14083 -189 MET 201 LEU 204 -0.52048 -190 GLN 202 LEU 204 -1.48090 -191 GLN 202 ALA 205 -0.69484 -192 GLU 203 ALA 205 -1.26760 -193 GLU 203 GLN 206 -0.37943 -194 LEU 204 GLN 206 -0.90652 -195 LEU 204 VAL 207 -0.38176 -196 ALA 205 VAL 207 -0.71382 -197 SER 208 LYS 210 -0.91470 -198 SER 208 LEU 211 -0.37208 -199 GLN 209 LEU 211 -0.83545 -200 GLN 209 MET 212 -0.34962 -201 LYS 210 MET 212 -1.17507 -202 LYS 210 GLU 213 -0.45919 -203 LEU 211 GLU 213 -1.16047 -204 LEU 211 ILE 214 -0.59496 -205 MET 212 ILE 214 -1.15990 -206 MET 212 ALA 215 -0.54572 -207 GLU 213 ALA 215 -0.98516 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 46 52 73 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 47 53 74 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.349819384085091 1 - roznica 0.349803391780358 1 - roznica 0.349796658903664 1 - roznica 0.349799532298783 1 - roznica 0.349812430372257 1 - roznica 0.349835836353995 1 - roznica 0.349870291780558 1 - roznica 0.349916389784386 1 - roznica 0.349974767885678 1 - roznica 0.350046100186137 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 GLU 43 ARG 80 - 94 ASP 44 GLN 46 - 95 ASP 44 PRO 77 - 96 ASP 44 ALA 78 - 97 ASP 44 PRO 79 - 98 ASN 45 SER 47 - 99 ASN 45 PRO 77 -100 GLN 46 ALA 48 -101 SER 47 ASP 73 -102 SER 47 GLY 74 -103 ALA 48 ASN 71 -104 ALA 48 LEU 72 -105 ALA 48 ASP 73 -106 ALA 48 THR 223 -107 VAL 49 PHE 70 -108 VAL 49 ASN 71 -109 VAL 49 LEU 222 -110 VAL 49 THR 223 -111 SER 50 GLN 69 -112 SER 50 PHE 70 -113 SER 50 ASN 71 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 ILE 51 PHE 70 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 ASN 105 -181 LYS 102 SER 106 -182 LYS 102 GLY 107 -183 LYS 102 LYS 108 -184 ASP 103 ASN 105 -185 ASP 103 SER 106 -186 LYS 104 SER 106 -187 ASN 105 GLY 107 -188 ILE 114 ALA 116 -189 ILE 114 SER 117 -190 LYS 115 SER 117 -191 ALA 116 SER 118 -192 LEU 120 GLU 122 -193 LEU 120 ASP 123 -194 LEU 120 GLU 124 -195 ASN 121 ASP 123 -196 ASN 121 GLU 124 -197 ASN 121 ILE 125 -198 GLU 122 GLU 124 -199 GLU 122 ILE 125 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 ALA 134 ALA 136 -225 ASN 135 GLU 137 -226 ASN 135 ALA 138 -227 ASN 135 ASP 139 -228 ALA 136 ALA 138 -229 ALA 136 ASP 139 -230 GLU 137 ASP 139 -231 GLU 137 ARG 140 -232 GLU 137 LYS 141 -233 ALA 138 ARG 140 -234 ALA 138 LYS 141 -235 ALA 138 PHE 142 -236 ASP 139 LYS 141 -237 ASP 139 PHE 142 -238 ASP 139 GLU 143 -239 ARG 140 PHE 142 -240 ARG 140 GLU 143 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 GLU 144 THR 148 -250 LEU 145 GLN 147 -251 LEU 145 THR 148 -252 LEU 145 ARG 149 -253 VAL 146 THR 148 -254 VAL 146 ARG 149 -255 VAL 146 ASN 150 -256 GLN 147 ARG 149 -257 GLN 147 ASN 150 -258 THR 148 ASN 150 -259 THR 148 GLN 151 -260 ARG 149 GLN 151 -261 ARG 149 GLY 152 -262 ASN 150 GLY 152 -263 ASN 150 ASP 153 -264 GLN 151 ASP 153 -265 GLN 151 HIS 154 -266 GLN 151 LEU 155 -267 GLY 152 HIS 154 -268 GLY 152 LEU 155 -269 GLY 152 LEU 156 -270 ASP 153 LEU 155 -271 ASP 153 LEU 156 -272 ASP 153 HIS 157 -273 HIS 154 LEU 156 -274 HIS 154 HIS 157 -275 HIS 154 SER 158 -276 LEU 155 HIS 157 -277 LEU 155 SER 158 -278 LEU 155 THR 159 -279 LEU 156 SER 158 -280 LEU 156 THR 159 -281 HIS 157 THR 159 -282 HIS 157 ARG 160 -283 SER 158 ARG 160 -284 SER 158 LYS 161 -285 THR 159 LYS 161 -286 THR 159 GLN 162 -287 ARG 160 GLN 162 -288 ARG 160 VAL 163 -289 LYS 161 VAL 163 -290 LYS 161 GLU 164 -291 GLN 162 GLU 164 -292 GLN 162 GLU 165 -293 VAL 163 GLU 165 -294 VAL 163 ALA 166 -295 GLU 164 ALA 166 -296 GLU 165 GLY 167 -297 ALA 166 ASP 168 -298 ALA 166 LYS 169 -299 GLY 167 LYS 169 -300 ASP 168 LEU 170 -301 LEU 170 ALA 172 -302 LEU 170 ASP 173 -303 LEU 170 ASP 174 -304 PRO 171 ASP 173 -305 PRO 171 ASP 174 -306 PRO 171 LYS 175 -307 ALA 172 ASP 174 -308 ALA 172 LYS 175 -309 ASP 173 LYS 175 -310 ASP 173 THR 176 -311 ASP 174 THR 176 -312 ASP 174 ALA 177 -313 LYS 175 ALA 177 -314 LYS 175 ILE 178 -315 THR 176 ILE 178 -316 THR 176 GLU 179 -317 ALA 177 GLU 179 -318 ALA 177 SER 180 -319 ALA 177 ALA 181 -320 ILE 178 SER 180 -321 ILE 178 ALA 181 -322 ILE 178 LEU 182 -323 GLU 179 ALA 181 -324 GLU 179 LEU 182 -325 SER 180 LEU 182 -326 SER 180 THR 183 -327 ALA 181 THR 183 -328 ALA 181 ALA 184 -329 LEU 182 ALA 184 -330 LEU 182 LEU 185 -331 THR 183 LEU 185 -332 THR 183 GLU 186 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 MET 201 GLU 203 -365 MET 201 LEU 204 -366 MET 201 ALA 205 -367 GLN 202 LEU 204 -368 GLN 202 ALA 205 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -208.958641039350 - VDW energy between peptide-group centers: -396.646586130399 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.60205 - 2 VAL 7 ASN 28 -0.66850 - 3 VAL 7 THR 29 -0.62350 - 4 THR 8 LYS 27 -0.31074 - 5 PRO 9 LYS 27 -0.40598 - 6 LEU 10 ALA 26 -0.43571 - 7 LEU 10 GLN 55 -0.50525 - 8 LEU 10 GLY 56 -0.30883 - 9 SER 11 ILE 25 -0.72202 - 10 SER 11 GLN 55 -0.94101 - 11 LEU 12 THR 23 -0.47757 - 12 LEU 12 LEU 24 -0.37613 - 13 LEU 12 LEU 54 -0.65597 - 14 GLY 13 THR 22 -0.35537 - 15 GLY 13 VAL 53 -0.55515 - 16 ILE 14 MET 21 -0.38555 - 17 GLU 15 GLY 19 -0.48996 - 18 GLU 15 VAL 20 -0.90162 - 19 THR 16 GLY 18 -1.30535 - 20 THR 16 LEU 221 -0.31485 - 21 GLY 19 ARG 60 -0.65632 - 22 VAL 20 LYS 59 -0.41916 - 23 VAL 20 ARG 60 -0.61913 - 24 ALA 26 ASN 28 -0.50268 - 25 PRO 32 ILE 91 -0.37227 - 26 THR 33 ASP 90 -0.48177 - 27 LYS 34 THR 88 -0.34113 - 28 LYS 34 PHE 89 -0.47970 - 29 HIS 35 THR 88 -0.47998 - 30 SER 36 VAL 87 -0.42215 - 31 PHE 39 ARG 219 -0.89668 - 32 THR 41 ARG 80 -0.31845 - 33 GLU 43 ASN 45 -0.73541 - 34 GLU 43 PRO 79 -0.46513 - 35 SER 47 ASP 73 -0.33173 - 36 SER 47 GLY 74 -0.33261 - 37 ALA 48 LEU 72 -0.40686 - 38 VAL 49 ASN 71 -0.30159 - 39 VAL 49 THR 223 -0.77660 - 40 SER 50 PHE 70 -0.72742 - 41 ILE 51 GLN 69 -0.90082 - 42 HIS 52 GLY 68 -0.63632 - 43 VAL 53 SER 66 -0.94521 - 44 LEU 54 ASN 64 -0.35944 - 45 LEU 54 LYS 65 -0.59066 - 46 GLN 55 ASN 64 -0.30396 - 47 ARG 60 ALA 62 -0.96419 - 48 ALA 61 ASP 63 -0.87091 - 49 ILE 85 ALA 101 -0.55997 - 50 PHE 89 HIS 98 -0.41944 - 51 ASP 90 LEU 97 -0.68602 - 52 ILE 91 GLY 95 -0.48002 - 53 ILE 91 ILE 96 -0.42964 - 54 ASP 92 ASP 94 -0.95166 - 55 ILE 96 ILE 114 -0.36163 - 56 LEU 97 THR 113 -0.51445 - 57 HIS 98 ILE 112 -0.55197 - 58 VAL 99 LYS 111 -0.48602 - 59 SER 100 GLU 109 -0.40916 - 60 SER 100 GLN 110 -0.49724 - 61 ALA 101 LYS 108 -0.36830 - 62 LYS 102 GLY 107 -0.60554 - 63 LYS 102 LYS 108 -0.30237 - 64 ASP 103 ASN 105 -0.67835 - 65 LYS 115 SER 117 -0.86970 - 66 LEU 120 GLU 124 -0.37250 - 67 ASN 121 ASP 123 -0.94810 - 68 ASN 121 GLU 124 -0.44017 - 69 GLU 122 GLU 124 -1.04462 - 70 GLU 122 ILE 125 -0.46875 - 71 ASP 123 ILE 125 -1.24520 - 72 ASP 123 GLN 126 -0.52774 - 73 GLU 124 GLN 126 -1.72537 - 74 GLU 124 LYS 127 -0.68276 - 75 ILE 125 LYS 127 -1.29432 - 76 ILE 125 MET 128 -0.38920 - 77 GLN 126 MET 128 -0.99952 - 78 GLN 126 VAL 129 -0.56681 - 79 LYS 127 VAL 129 -1.46122 - 80 LYS 127 ARG 130 -0.53543 - 81 MET 128 ARG 130 -0.84295 - 82 MET 128 ASP 131 -0.43998 - 83 VAL 129 ASP 131 -0.97487 - 84 ARG 130 ALA 132 -0.63470 - 85 ARG 130 GLU 133 -0.34331 - 86 ASP 131 GLU 133 -1.49965 - 87 ASP 131 ALA 134 -0.46664 - 88 ALA 132 ALA 134 -0.93113 - 89 ALA 132 ASN 135 -0.47624 - 90 GLU 133 ASN 135 -1.00030 - 91 ASN 135 GLU 137 -1.34310 - 92 ASN 135 ALA 138 -0.53199 - 93 ALA 136 ALA 138 -1.08490 - 94 ALA 136 ASP 139 -0.52206 - 95 GLU 137 ASP 139 -1.48675 - 96 GLU 137 ARG 140 -0.56452 - 97 ALA 138 ARG 140 -1.38058 - 98 ALA 138 LYS 141 -0.59626 - 99 ASP 139 LYS 141 -1.15563 -100 ASP 139 PHE 142 -0.45928 -101 ARG 140 PHE 142 -0.82967 -102 ARG 140 GLU 143 -0.49293 -103 LYS 141 GLU 143 -1.52344 -104 LYS 141 GLU 144 -0.39743 -105 PHE 142 GLU 144 -0.76963 -106 PHE 142 LEU 145 -0.36207 -107 GLU 143 LEU 145 -1.20981 -108 GLU 143 VAL 146 -0.37786 -109 GLU 144 VAL 146 -0.82644 -110 GLU 144 GLN 147 -0.36481 -111 LEU 145 GLN 147 -1.06231 -112 LEU 145 THR 148 -0.42969 -113 VAL 146 THR 148 -0.78894 -114 VAL 146 ARG 149 -0.48796 -115 GLN 147 ARG 149 -1.24889 -116 GLN 147 ASN 150 -0.47381 -117 THR 148 ASN 150 -0.89726 -118 THR 148 GLN 151 -0.33511 -119 ARG 149 GLN 151 -1.21703 -120 ARG 149 GLY 152 -0.46067 -121 ASN 150 GLY 152 -1.12450 -122 ASN 150 ASP 153 -0.37389 -123 GLN 151 ASP 153 -1.19972 -124 GLN 151 HIS 154 -0.56799 -125 GLY 152 HIS 154 -1.82818 -126 GLY 152 LEU 155 -0.74012 -127 ASP 153 LEU 155 -1.20474 -128 ASP 153 LEU 156 -0.53136 -129 HIS 154 LEU 156 -1.08890 -130 HIS 154 HIS 157 -0.54688 -131 LEU 155 HIS 157 -0.97673 -132 LEU 155 SER 158 -0.51312 -133 LEU 156 SER 158 -0.95901 -134 LEU 156 THR 159 -0.48368 -135 HIS 157 THR 159 -0.96957 -136 SER 158 ARG 160 -0.65387 -137 SER 158 LYS 161 -0.41932 -138 THR 159 LYS 161 -1.26862 -139 ARG 160 GLN 162 -0.50940 -140 LYS 161 VAL 163 -1.13174 -141 LYS 161 GLU 164 -0.38886 -142 GLN 162 GLU 164 -0.99044 -143 GLN 162 GLU 165 -0.37694 -144 VAL 163 GLU 165 -1.27277 -145 VAL 163 ALA 166 -0.47108 -146 GLU 164 ALA 166 -1.05249 -147 ALA 166 ASP 168 -1.01724 -148 ALA 166 LYS 169 -0.45882 -149 GLY 167 LYS 169 -0.68900 -150 PRO 171 ASP 173 -1.15290 -151 PRO 171 ASP 174 -0.61824 -152 ALA 172 ASP 174 -1.40104 -153 ALA 172 LYS 175 -0.48739 -154 ASP 173 LYS 175 -0.89914 -155 ASP 174 THR 176 -0.77515 -156 LYS 175 ALA 177 -0.81307 -157 LYS 175 ILE 178 -0.39942 -158 THR 176 ILE 178 -1.02534 -159 THR 176 GLU 179 -0.38759 -160 ALA 177 GLU 179 -0.99398 -161 ALA 177 SER 180 -0.53648 -162 ILE 178 SER 180 -1.36771 -163 ILE 178 ALA 181 -0.61762 -164 GLU 179 ALA 181 -1.08293 -165 GLU 179 LEU 182 -0.41636 -166 SER 180 LEU 182 -1.01272 -167 SER 180 THR 183 -0.41319 -168 ALA 181 THR 183 -1.06009 -169 ALA 181 ALA 184 -0.46154 -170 LEU 182 ALA 184 -1.13411 -171 LEU 182 LEU 185 -0.49528 -172 THR 183 LEU 185 -1.14494 -173 THR 183 GLU 186 -0.42594 -174 ALA 184 GLU 186 -1.07736 -175 ALA 184 THR 187 -0.56398 -176 LEU 185 THR 187 -1.35855 -177 LEU 185 ALA 188 -0.53862 -178 GLU 186 ALA 188 -1.05052 -179 GLU 186 LEU 189 -0.34608 -180 THR 187 LEU 189 -1.06454 -181 ALA 188 LYS 190 -0.68357 -182 ASP 193 ALA 195 -1.08113 -183 ASP 193 ALA 196 -0.43037 -184 LYS 194 ALA 196 -1.18289 -185 LYS 194 ILE 197 -0.58350 -186 ALA 195 ILE 197 -1.36177 -187 ALA 195 GLU 198 -0.75515 -188 ALA 196 GLU 198 -1.28967 -189 ALA 196 ALA 199 -0.37913 -190 ILE 197 ALA 199 -0.77915 -191 ILE 197 LYS 200 -0.39862 -192 GLU 198 LYS 200 -1.12840 -193 GLU 198 MET 201 -0.40049 -194 ALA 199 MET 201 -0.93059 -195 ALA 199 GLN 202 -0.45392 -196 LYS 200 GLN 202 -1.80424 -197 LYS 200 GLU 203 -0.57375 -198 MET 201 GLU 203 -1.12726 -199 MET 201 LEU 204 -0.51794 -200 GLN 202 LEU 204 -1.47668 -201 GLN 202 ALA 205 -0.69413 -202 GLU 203 ALA 205 -1.27568 -203 GLU 203 GLN 206 -0.37989 -204 LEU 204 GLN 206 -0.89812 -205 LEU 204 VAL 207 -0.37984 -206 ALA 205 VAL 207 -0.71075 -207 SER 208 LYS 210 -0.91300 -208 SER 208 LEU 211 -0.37076 -209 GLN 209 LEU 211 -0.83468 -210 GLN 209 MET 212 -0.35072 -211 LYS 210 MET 212 -1.18782 -212 LYS 210 GLU 213 -0.45943 -213 LEU 211 GLU 213 -1.15896 -214 LEU 211 ILE 214 -0.59654 -215 MET 212 ILE 214 -1.16201 -216 MET 212 ALA 215 -0.54897 -217 GLU 213 ALA 215 -0.99187 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.60205 - 2 VAL 7 ASN 28 -0.66850 - 3 PRO 9 LYS 27 -0.40598 - 4 LEU 10 ALA 26 -0.43571 - 5 LEU 10 GLY 56 -0.30883 - 6 SER 11 ILE 25 -0.72202 - 7 SER 11 GLN 55 -0.94101 - 8 LEU 12 THR 23 -0.47757 - 9 LEU 12 LEU 54 -0.65597 - 10 GLY 13 THR 22 -0.35537 - 11 GLY 13 VAL 53 -0.55515 - 12 ILE 14 MET 21 -0.38555 - 13 GLU 15 VAL 20 -0.90162 - 14 THR 16 GLY 18 -1.30535 - 15 THR 16 LEU 221 -0.31485 - 16 GLY 19 ARG 60 -0.65632 - 17 VAL 20 LYS 59 -0.41916 - 18 ALA 26 ASN 28 -0.50268 - 19 PRO 32 ILE 91 -0.37227 - 20 THR 33 ASP 90 -0.48177 - 21 LYS 34 PHE 89 -0.47970 - 22 HIS 35 THR 88 -0.47998 - 23 SER 36 VAL 87 -0.42215 - 24 PHE 39 ARG 219 -0.89668 - 25 THR 41 ARG 80 -0.31845 - 26 GLU 43 ASN 45 -0.73541 - 27 GLU 43 PRO 79 -0.46513 - 28 SER 47 GLY 74 -0.33261 - 29 ALA 48 LEU 72 -0.40686 - 30 VAL 49 ASN 71 -0.30159 - 31 VAL 49 THR 223 -0.77660 - 32 SER 50 PHE 70 -0.72742 - 33 ILE 51 GLN 69 -0.90082 - 34 HIS 52 GLY 68 -0.63632 - 35 VAL 53 SER 66 -0.94521 - 36 LEU 54 LYS 65 -0.59066 - 37 GLN 55 ASN 64 -0.30396 - 38 ARG 60 ALA 62 -0.96419 - 39 ALA 61 ASP 63 -0.87091 - 40 ILE 85 ALA 101 -0.55997 - 41 PHE 89 HIS 98 -0.41944 - 42 ASP 90 LEU 97 -0.68602 - 43 ILE 91 GLY 95 -0.48002 - 44 ASP 92 ASP 94 -0.95166 - 45 ILE 96 ILE 114 -0.36163 - 46 LEU 97 THR 113 -0.51445 - 47 HIS 98 ILE 112 -0.55197 - 48 VAL 99 LYS 111 -0.48602 - 49 SER 100 GLN 110 -0.49724 - 50 ALA 101 LYS 108 -0.36830 - 51 LYS 102 GLY 107 -0.60554 - 52 ASP 103 ASN 105 -0.67835 - 53 LYS 115 SER 117 -0.86970 - 54 LEU 120 GLU 124 -0.37250 - 55 ASN 121 ASP 123 -0.94810 - 56 ASN 121 GLU 124 -0.44017 - 57 GLU 122 GLU 124 -1.04462 - 58 GLU 122 ILE 125 -0.46875 - 59 ASP 123 ILE 125 -1.24520 - 60 ASP 123 GLN 126 -0.52774 - 61 GLU 124 GLN 126 -1.72537 - 62 GLU 124 LYS 127 -0.68276 - 63 ILE 125 LYS 127 -1.29432 - 64 ILE 125 MET 128 -0.38920 - 65 GLN 126 MET 128 -0.99952 - 66 GLN 126 VAL 129 -0.56681 - 67 LYS 127 VAL 129 -1.46122 - 68 LYS 127 ARG 130 -0.53543 - 69 MET 128 ARG 130 -0.84295 - 70 MET 128 ASP 131 -0.43998 - 71 VAL 129 ASP 131 -0.97487 - 72 ARG 130 ALA 132 -0.63470 - 73 ARG 130 GLU 133 -0.34331 - 74 ASP 131 GLU 133 -1.49965 - 75 ASP 131 ALA 134 -0.46664 - 76 ALA 132 ALA 134 -0.93113 - 77 ALA 132 ASN 135 -0.47624 - 78 GLU 133 ASN 135 -1.00030 - 79 ASN 135 GLU 137 -1.34310 - 80 ASN 135 ALA 138 -0.53199 - 81 ALA 136 ALA 138 -1.08490 - 82 ALA 136 ASP 139 -0.52206 - 83 GLU 137 ASP 139 -1.48675 - 84 GLU 137 ARG 140 -0.56452 - 85 ALA 138 ARG 140 -1.38058 - 86 ALA 138 LYS 141 -0.59626 - 87 ASP 139 LYS 141 -1.15563 - 88 ASP 139 PHE 142 -0.45928 - 89 ARG 140 PHE 142 -0.82967 - 90 ARG 140 GLU 143 -0.49293 - 91 LYS 141 GLU 143 -1.52344 - 92 LYS 141 GLU 144 -0.39743 - 93 PHE 142 GLU 144 -0.76963 - 94 PHE 142 LEU 145 -0.36207 - 95 GLU 143 LEU 145 -1.20981 - 96 GLU 143 VAL 146 -0.37786 - 97 GLU 144 VAL 146 -0.82644 - 98 GLU 144 GLN 147 -0.36481 - 99 LEU 145 GLN 147 -1.06231 -100 LEU 145 THR 148 -0.42969 -101 VAL 146 THR 148 -0.78894 -102 VAL 146 ARG 149 -0.48796 -103 GLN 147 ARG 149 -1.24889 -104 GLN 147 ASN 150 -0.47381 -105 THR 148 ASN 150 -0.89726 -106 THR 148 GLN 151 -0.33511 -107 ARG 149 GLN 151 -1.21703 -108 ARG 149 GLY 152 -0.46067 -109 ASN 150 GLY 152 -1.12450 -110 ASN 150 ASP 153 -0.37389 -111 GLN 151 ASP 153 -1.19972 -112 GLN 151 HIS 154 -0.56799 -113 GLY 152 HIS 154 -1.82818 -114 GLY 152 LEU 155 -0.74012 -115 ASP 153 LEU 155 -1.20474 -116 ASP 153 LEU 156 -0.53136 -117 HIS 154 LEU 156 -1.08890 -118 HIS 154 HIS 157 -0.54688 -119 LEU 155 HIS 157 -0.97673 -120 LEU 155 SER 158 -0.51312 -121 LEU 156 SER 158 -0.95901 -122 LEU 156 THR 159 -0.48368 -123 HIS 157 THR 159 -0.96957 -124 SER 158 ARG 160 -0.65387 -125 SER 158 LYS 161 -0.41932 -126 THR 159 LYS 161 -1.26862 -127 ARG 160 GLN 162 -0.50940 -128 LYS 161 VAL 163 -1.13174 -129 LYS 161 GLU 164 -0.38886 -130 GLN 162 GLU 164 -0.99044 -131 GLN 162 GLU 165 -0.37694 -132 VAL 163 GLU 165 -1.27277 -133 VAL 163 ALA 166 -0.47108 -134 GLU 164 ALA 166 -1.05249 -135 ALA 166 ASP 168 -1.01724 -136 ALA 166 LYS 169 -0.45882 -137 GLY 167 LYS 169 -0.68900 -138 PRO 171 ASP 173 -1.15290 -139 PRO 171 ASP 174 -0.61824 -140 ALA 172 ASP 174 -1.40104 -141 ALA 172 LYS 175 -0.48739 -142 ASP 173 LYS 175 -0.89914 -143 ASP 174 THR 176 -0.77515 -144 LYS 175 ALA 177 -0.81307 -145 LYS 175 ILE 178 -0.39942 -146 THR 176 ILE 178 -1.02534 -147 THR 176 GLU 179 -0.38759 -148 ALA 177 GLU 179 -0.99398 -149 ALA 177 SER 180 -0.53648 -150 ILE 178 SER 180 -1.36771 -151 ILE 178 ALA 181 -0.61762 -152 GLU 179 ALA 181 -1.08293 -153 GLU 179 LEU 182 -0.41636 -154 SER 180 LEU 182 -1.01272 -155 SER 180 THR 183 -0.41319 -156 ALA 181 THR 183 -1.06009 -157 ALA 181 ALA 184 -0.46154 -158 LEU 182 ALA 184 -1.13411 -159 LEU 182 LEU 185 -0.49528 -160 THR 183 LEU 185 -1.14494 -161 THR 183 GLU 186 -0.42594 -162 ALA 184 GLU 186 -1.07736 -163 ALA 184 THR 187 -0.56398 -164 LEU 185 THR 187 -1.35855 -165 LEU 185 ALA 188 -0.53862 -166 GLU 186 ALA 188 -1.05052 -167 GLU 186 LEU 189 -0.34608 -168 THR 187 LEU 189 -1.06454 -169 ALA 188 LYS 190 -0.68357 -170 ASP 193 ALA 195 -1.08113 -171 ASP 193 ALA 196 -0.43037 -172 LYS 194 ALA 196 -1.18289 -173 LYS 194 ILE 197 -0.58350 -174 ALA 195 ILE 197 -1.36177 -175 ALA 195 GLU 198 -0.75515 -176 ALA 196 GLU 198 -1.28967 -177 ALA 196 ALA 199 -0.37913 -178 ILE 197 ALA 199 -0.77915 -179 ILE 197 LYS 200 -0.39862 -180 GLU 198 LYS 200 -1.12840 -181 GLU 198 MET 201 -0.40049 -182 ALA 199 MET 201 -0.93059 -183 ALA 199 GLN 202 -0.45392 -184 LYS 200 GLN 202 -1.80424 -185 LYS 200 GLU 203 -0.57375 -186 MET 201 GLU 203 -1.12726 -187 MET 201 LEU 204 -0.51794 -188 GLN 202 LEU 204 -1.47668 -189 GLN 202 ALA 205 -0.69413 -190 GLU 203 ALA 205 -1.27568 -191 GLU 203 GLN 206 -0.37989 -192 LEU 204 GLN 206 -0.89812 -193 LEU 204 VAL 207 -0.37984 -194 ALA 205 VAL 207 -0.71075 -195 SER 208 LYS 210 -0.91300 -196 SER 208 LEU 211 -0.37076 -197 GLN 209 LEU 211 -0.83468 -198 GLN 209 MET 212 -0.35072 -199 LYS 210 MET 212 -1.18782 -200 LYS 210 GLU 213 -0.45943 -201 LEU 211 GLU 213 -1.15896 -202 LEU 211 ILE 214 -0.59654 -203 MET 212 ILE 214 -1.16201 -204 MET 212 ALA 215 -0.54897 -205 GLU 213 ALA 215 -0.99187 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 47 52 72 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 48 53 73 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.350131129099516 1 - roznica 0.350230536050653 1 - roznica 0.350345052948957 1 - roznica 0.350475412709813 1 - roznica 0.350622340022921 1 - roznica 0.350786542272802 1 - roznica 0.350968700779175 1 - roznica 0.351169462439918 1 - roznica 0.351389431923694 1 - roznica 0.351629164477557 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 GLU 43 ARG 80 - 94 ASP 44 GLN 46 - 95 ASP 44 PRO 77 - 96 ASP 44 ALA 78 - 97 ASP 44 PRO 79 - 98 ASN 45 SER 47 - 99 ASN 45 PRO 77 -100 GLN 46 ALA 48 -101 SER 47 ASP 73 -102 SER 47 GLY 74 -103 ALA 48 ASN 71 -104 ALA 48 LEU 72 -105 ALA 48 ASP 73 -106 ALA 48 THR 223 -107 VAL 49 PHE 70 -108 VAL 49 ASN 71 -109 VAL 49 LEU 222 -110 VAL 49 THR 223 -111 SER 50 GLN 69 -112 SER 50 PHE 70 -113 SER 50 ASN 71 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 ILE 51 PHE 70 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 ASN 105 -181 LYS 102 SER 106 -182 LYS 102 GLY 107 -183 LYS 102 LYS 108 -184 ASP 103 ASN 105 -185 ASP 103 SER 106 -186 LYS 104 SER 106 -187 ASN 105 GLY 107 -188 ILE 114 ALA 116 -189 ILE 114 SER 117 -190 LYS 115 SER 117 -191 ALA 116 SER 118 -192 LEU 120 GLU 122 -193 LEU 120 ASP 123 -194 LEU 120 GLU 124 -195 ASN 121 ASP 123 -196 ASN 121 GLU 124 -197 ASN 121 ILE 125 -198 GLU 122 GLU 124 -199 GLU 122 ILE 125 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 ALA 134 ALA 136 -225 ASN 135 GLU 137 -226 ASN 135 ALA 138 -227 ASN 135 ASP 139 -228 ALA 136 ALA 138 -229 ALA 136 ASP 139 -230 GLU 137 ASP 139 -231 GLU 137 ARG 140 -232 GLU 137 LYS 141 -233 ALA 138 ARG 140 -234 ALA 138 LYS 141 -235 ALA 138 PHE 142 -236 ASP 139 LYS 141 -237 ASP 139 PHE 142 -238 ASP 139 GLU 143 -239 ARG 140 PHE 142 -240 ARG 140 GLU 143 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 LEU 145 GLN 147 -250 LEU 145 THR 148 -251 LEU 145 ARG 149 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLN 151 LEU 155 -266 GLY 152 HIS 154 -267 GLY 152 LEU 155 -268 GLY 152 LEU 156 -269 ASP 153 LEU 155 -270 ASP 153 LEU 156 -271 ASP 153 HIS 157 -272 HIS 154 LEU 156 -273 HIS 154 HIS 157 -274 HIS 154 SER 158 -275 LEU 155 HIS 157 -276 LEU 155 SER 158 -277 LEU 155 THR 159 -278 LEU 156 SER 158 -279 LEU 156 THR 159 -280 HIS 157 THR 159 -281 HIS 157 ARG 160 -282 SER 158 ARG 160 -283 SER 158 LYS 161 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 LYS 194 ALA 196 -348 LYS 194 ILE 197 -349 LYS 194 GLU 198 -350 ALA 195 ILE 197 -351 ALA 195 GLU 198 -352 ALA 195 ALA 199 -353 ALA 196 GLU 198 -354 ALA 196 ALA 199 -355 ILE 197 ALA 199 -356 ILE 197 LYS 200 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLU 203 ALA 205 -369 GLU 203 GLN 206 -370 LEU 204 GLN 206 -371 LEU 204 VAL 207 -372 ALA 205 VAL 207 -373 ALA 205 SER 208 -374 GLN 206 SER 208 -375 VAL 207 GLN 209 -376 SER 208 LYS 210 -377 SER 208 LEU 211 -378 GLN 209 LEU 211 -379 GLN 209 MET 212 -380 LYS 210 MET 212 -381 LYS 210 GLU 213 -382 LYS 210 ILE 214 -383 LEU 211 GLU 213 -384 LEU 211 ILE 214 -385 LEU 211 ALA 215 -386 MET 212 ILE 214 -387 MET 212 ALA 215 -388 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -209.294896541063 - VDW energy between peptide-group centers: -396.040517237313 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.60394 - 2 VAL 7 ASN 28 -0.65982 - 3 VAL 7 THR 29 -0.62227 - 4 THR 8 LYS 27 -0.31129 - 5 PRO 9 LYS 27 -0.40278 - 6 LEU 10 ALA 26 -0.43855 - 7 LEU 10 GLN 55 -0.50397 - 8 LEU 10 GLY 56 -0.30845 - 9 SER 11 ILE 25 -0.72983 - 10 SER 11 GLN 55 -0.93508 - 11 LEU 12 THR 23 -0.47885 - 12 LEU 12 LEU 24 -0.37698 - 13 LEU 12 LEU 54 -0.65794 - 14 GLY 13 THR 22 -0.35676 - 15 GLY 13 VAL 53 -0.55170 - 16 ILE 14 MET 21 -0.38688 - 17 GLU 15 GLY 19 -0.48832 - 18 GLU 15 VAL 20 -0.88899 - 19 THR 16 GLY 18 -1.32126 - 20 THR 16 LEU 221 -0.31507 - 21 GLY 19 ARG 60 -0.66131 - 22 VAL 20 LYS 59 -0.42186 - 23 VAL 20 ARG 60 -0.61922 - 24 ALA 26 ASN 28 -0.50703 - 25 PRO 32 ILE 91 -0.36995 - 26 THR 33 ASP 90 -0.47968 - 27 LYS 34 THR 88 -0.33989 - 28 LYS 34 PHE 89 -0.47603 - 29 HIS 35 THR 88 -0.47733 - 30 SER 36 VAL 87 -0.42388 - 31 PHE 39 ARG 219 -0.89684 - 32 THR 41 ARG 80 -0.31869 - 33 GLU 43 ASN 45 -0.71617 - 34 GLU 43 PRO 79 -0.48880 - 35 SER 47 ASP 73 -0.32869 - 36 SER 47 GLY 74 -0.33767 - 37 ALA 48 LEU 72 -0.40811 - 38 VAL 49 ASN 71 -0.30017 - 39 VAL 49 THR 223 -0.77658 - 40 SER 50 PHE 70 -0.72163 - 41 ILE 51 GLN 69 -0.89461 - 42 HIS 52 GLY 68 -0.63940 - 43 VAL 53 SER 66 -0.94635 - 44 LEU 54 ASN 64 -0.35703 - 45 LEU 54 LYS 65 -0.59040 - 46 GLN 55 ASN 64 -0.30462 - 47 ARG 60 ALA 62 -0.96436 - 48 ALA 61 ASP 63 -0.87064 - 49 ILE 85 ALA 101 -0.55451 - 50 ILE 85 LYS 102 -0.30567 - 51 PHE 89 HIS 98 -0.42335 - 52 ASP 90 LEU 97 -0.68927 - 53 ILE 91 GLY 95 -0.47855 - 54 ILE 91 ILE 96 -0.42895 - 55 ASP 92 ASP 94 -0.95036 - 56 ILE 96 ILE 114 -0.36299 - 57 LEU 97 THR 113 -0.51103 - 58 HIS 98 ILE 112 -0.55284 - 59 VAL 99 LYS 111 -0.48612 - 60 SER 100 GLU 109 -0.40941 - 61 SER 100 GLN 110 -0.49873 - 62 ALA 101 LYS 108 -0.36567 - 63 LYS 102 GLY 107 -0.60233 - 64 LYS 102 LYS 108 -0.30056 - 65 ASP 103 ASN 105 -0.67828 - 66 LYS 115 SER 117 -0.86446 - 67 LEU 120 GLU 124 -0.37701 - 68 ASN 121 ASP 123 -0.96718 - 69 ASN 121 GLU 124 -0.45807 - 70 GLU 122 GLU 124 -1.09515 - 71 GLU 122 ILE 125 -0.47615 - 72 ASP 123 ILE 125 -1.21814 - 73 ASP 123 GLN 126 -0.52180 - 74 GLU 124 GLN 126 -1.72301 - 75 GLU 124 LYS 127 -0.67802 - 76 ILE 125 LYS 127 -1.32044 - 77 ILE 125 MET 128 -0.39167 - 78 GLN 126 MET 128 -1.02869 - 79 GLN 126 VAL 129 -0.57630 - 80 LYS 127 VAL 129 -1.50368 - 81 LYS 127 ARG 130 -0.53444 - 82 MET 128 ARG 130 -0.83593 - 83 MET 128 ASP 131 -0.43620 - 84 VAL 129 ASP 131 -0.98975 - 85 ARG 130 ALA 132 -0.62498 - 86 ARG 130 GLU 133 -0.33774 - 87 ASP 131 GLU 133 -1.51728 - 88 ASP 131 ALA 134 -0.46564 - 89 ALA 132 ALA 134 -0.93074 - 90 ALA 132 ASN 135 -0.48225 - 91 GLU 133 ASN 135 -1.03344 - 92 ASN 135 GLU 137 -1.35160 - 93 ASN 135 ALA 138 -0.53174 - 94 ALA 136 ALA 138 -1.09497 - 95 ALA 136 ASP 139 -0.52538 - 96 GLU 137 ASP 139 -1.51413 - 97 GLU 137 ARG 140 -0.57310 - 98 ALA 138 ARG 140 -1.37127 - 99 ALA 138 LYS 141 -0.59573 -100 ASP 139 LYS 141 -1.15450 -101 ASP 139 PHE 142 -0.44875 -102 ARG 140 PHE 142 -0.80957 -103 ARG 140 GLU 143 -0.48963 -104 LYS 141 GLU 143 -1.52762 -105 LYS 141 GLU 144 -0.39725 -106 PHE 142 GLU 144 -0.77592 -107 PHE 142 LEU 145 -0.36606 -108 GLU 143 LEU 145 -1.23160 -109 GLU 143 VAL 146 -0.38170 -110 GLU 144 VAL 146 -0.81552 -111 GLU 144 GLN 147 -0.36668 -112 LEU 145 GLN 147 -1.07873 -113 LEU 145 THR 148 -0.42660 -114 VAL 146 THR 148 -0.77202 -115 VAL 146 ARG 149 -0.48189 -116 GLN 147 ARG 149 -1.26147 -117 GLN 147 ASN 150 -0.47263 -118 THR 148 ASN 150 -0.89499 -119 THR 148 GLN 151 -0.33369 -120 ARG 149 GLN 151 -1.24406 -121 ARG 149 GLY 152 -0.46584 -122 ASN 150 GLY 152 -1.12429 -123 ASN 150 ASP 153 -0.37331 -124 GLN 151 ASP 153 -1.19579 -125 GLN 151 HIS 154 -0.57002 -126 GLY 152 HIS 154 -1.82548 -127 GLY 152 LEU 155 -0.74484 -128 ASP 153 LEU 155 -1.21604 -129 ASP 153 LEU 156 -0.53067 -130 HIS 154 LEU 156 -1.07827 -131 HIS 154 HIS 157 -0.54327 -132 LEU 155 HIS 157 -0.97616 -133 LEU 155 SER 158 -0.51253 -134 LEU 156 SER 158 -0.96520 -135 LEU 156 THR 159 -0.49335 -136 HIS 157 THR 159 -0.98562 -137 SER 158 ARG 160 -0.62899 -138 SER 158 LYS 161 -0.40893 -139 THR 159 LYS 161 -1.27587 -140 ARG 160 GLN 162 -0.51251 -141 LYS 161 VAL 163 -1.14846 -142 LYS 161 GLU 164 -0.39216 -143 GLN 162 GLU 164 -0.98981 -144 GLN 162 GLU 165 -0.37312 -145 VAL 163 GLU 165 -1.26979 -146 VAL 163 ALA 166 -0.47248 -147 GLU 164 ALA 166 -1.08565 -148 ALA 166 ASP 168 -1.01978 -149 ALA 166 LYS 169 -0.46078 -150 GLY 167 LYS 169 -0.69163 -151 PRO 171 ASP 173 -1.15888 -152 PRO 171 ASP 174 -0.61693 -153 ALA 172 ASP 174 -1.38787 -154 ALA 172 LYS 175 -0.47955 -155 ASP 173 LYS 175 -0.89063 -156 ASP 174 THR 176 -0.78463 -157 LYS 175 ALA 177 -0.81132 -158 LYS 175 ILE 178 -0.40053 -159 THR 176 ILE 178 -1.02180 -160 THR 176 GLU 179 -0.38957 -161 ALA 177 GLU 179 -0.99437 -162 ALA 177 SER 180 -0.53554 -163 ILE 178 SER 180 -1.35925 -164 ILE 178 ALA 181 -0.61791 -165 GLU 179 ALA 181 -1.08242 -166 GLU 179 LEU 182 -0.41288 -167 SER 180 LEU 182 -1.00418 -168 SER 180 THR 183 -0.41118 -169 ALA 181 THR 183 -1.06331 -170 ALA 181 ALA 184 -0.46433 -171 LEU 182 ALA 184 -1.13780 -172 LEU 182 LEU 185 -0.49761 -173 THR 183 LEU 185 -1.15168 -174 THR 183 GLU 186 -0.42772 -175 ALA 184 GLU 186 -1.07139 -176 ALA 184 THR 187 -0.56099 -177 LEU 185 THR 187 -1.35242 -178 LEU 185 ALA 188 -0.54000 -179 GLU 186 ALA 188 -1.05451 -180 GLU 186 LEU 189 -0.34791 -181 THR 187 LEU 189 -1.06560 -182 ALA 188 LYS 190 -0.68848 -183 ASP 193 ALA 195 -1.08452 -184 ASP 193 ALA 196 -0.43076 -185 LYS 194 ALA 196 -1.17975 -186 LYS 194 ILE 197 -0.58293 -187 ALA 195 ILE 197 -1.35932 -188 ALA 195 GLU 198 -0.75295 -189 ALA 196 GLU 198 -1.29400 -190 ALA 196 ALA 199 -0.37832 -191 ILE 197 ALA 199 -0.77602 -192 ILE 197 LYS 200 -0.39961 -193 GLU 198 LYS 200 -1.13479 -194 GLU 198 MET 201 -0.39900 -195 ALA 199 MET 201 -0.91633 -196 ALA 199 GLN 202 -0.45350 -197 LYS 200 GLN 202 -1.81260 -198 LYS 200 GLU 203 -0.57167 -199 MET 201 GLU 203 -1.11770 -200 MET 201 LEU 204 -0.51650 -201 GLN 202 LEU 204 -1.46768 -202 GLN 202 ALA 205 -0.69476 -203 GLU 203 ALA 205 -1.28912 -204 GLU 203 GLN 206 -0.38030 -205 LEU 204 GLN 206 -0.89093 -206 LEU 204 VAL 207 -0.37839 -207 ALA 205 VAL 207 -0.70556 -208 SER 208 LYS 210 -0.91365 -209 SER 208 LEU 211 -0.36926 -210 GLN 209 LEU 211 -0.83311 -211 GLN 209 MET 212 -0.35118 -212 LYS 210 MET 212 -1.20110 -213 LYS 210 GLU 213 -0.46020 -214 LEU 211 GLU 213 -1.16167 -215 LEU 211 ILE 214 -0.60138 -216 MET 212 ILE 214 -1.17221 -217 MET 212 ALA 215 -0.55242 -218 GLU 213 ALA 215 -0.99295 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.60394 - 2 VAL 7 ASN 28 -0.65982 - 3 PRO 9 LYS 27 -0.40278 - 4 LEU 10 ALA 26 -0.43855 - 5 LEU 10 GLY 56 -0.30845 - 6 SER 11 ILE 25 -0.72983 - 7 SER 11 GLN 55 -0.93508 - 8 LEU 12 THR 23 -0.47885 - 9 LEU 12 LEU 54 -0.65794 - 10 GLY 13 THR 22 -0.35676 - 11 GLY 13 VAL 53 -0.55170 - 12 ILE 14 MET 21 -0.38688 - 13 GLU 15 VAL 20 -0.88899 - 14 THR 16 GLY 18 -1.32126 - 15 THR 16 LEU 221 -0.31507 - 16 GLY 19 ARG 60 -0.66131 - 17 VAL 20 LYS 59 -0.42186 - 18 ALA 26 ASN 28 -0.50703 - 19 PRO 32 ILE 91 -0.36995 - 20 THR 33 ASP 90 -0.47968 - 21 LYS 34 PHE 89 -0.47603 - 22 HIS 35 THR 88 -0.47733 - 23 SER 36 VAL 87 -0.42388 - 24 PHE 39 ARG 219 -0.89684 - 25 THR 41 ARG 80 -0.31869 - 26 GLU 43 ASN 45 -0.71617 - 27 GLU 43 PRO 79 -0.48880 - 28 SER 47 GLY 74 -0.33767 - 29 ALA 48 LEU 72 -0.40811 - 30 VAL 49 ASN 71 -0.30017 - 31 VAL 49 THR 223 -0.77658 - 32 SER 50 PHE 70 -0.72163 - 33 ILE 51 GLN 69 -0.89461 - 34 HIS 52 GLY 68 -0.63940 - 35 VAL 53 SER 66 -0.94635 - 36 LEU 54 LYS 65 -0.59040 - 37 GLN 55 ASN 64 -0.30462 - 38 ARG 60 ALA 62 -0.96436 - 39 ALA 61 ASP 63 -0.87064 - 40 ILE 85 ALA 101 -0.55451 - 41 PHE 89 HIS 98 -0.42335 - 42 ASP 90 LEU 97 -0.68927 - 43 ILE 91 GLY 95 -0.47855 - 44 ASP 92 ASP 94 -0.95036 - 45 ILE 96 ILE 114 -0.36299 - 46 LEU 97 THR 113 -0.51103 - 47 HIS 98 ILE 112 -0.55284 - 48 VAL 99 LYS 111 -0.48612 - 49 SER 100 GLN 110 -0.49873 - 50 ALA 101 LYS 108 -0.36567 - 51 LYS 102 GLY 107 -0.60233 - 52 ASP 103 ASN 105 -0.67828 - 53 LYS 115 SER 117 -0.86446 - 54 LEU 120 GLU 124 -0.37701 - 55 ASN 121 ASP 123 -0.96718 - 56 ASN 121 GLU 124 -0.45807 - 57 GLU 122 GLU 124 -1.09515 - 58 GLU 122 ILE 125 -0.47615 - 59 ASP 123 ILE 125 -1.21814 - 60 ASP 123 GLN 126 -0.52180 - 61 GLU 124 GLN 126 -1.72301 - 62 GLU 124 LYS 127 -0.67802 - 63 ILE 125 LYS 127 -1.32044 - 64 ILE 125 MET 128 -0.39167 - 65 GLN 126 MET 128 -1.02869 - 66 GLN 126 VAL 129 -0.57630 - 67 LYS 127 VAL 129 -1.50368 - 68 LYS 127 ARG 130 -0.53444 - 69 MET 128 ARG 130 -0.83593 - 70 MET 128 ASP 131 -0.43620 - 71 VAL 129 ASP 131 -0.98975 - 72 ARG 130 ALA 132 -0.62498 - 73 ARG 130 GLU 133 -0.33774 - 74 ASP 131 GLU 133 -1.51728 - 75 ASP 131 ALA 134 -0.46564 - 76 ALA 132 ALA 134 -0.93074 - 77 ALA 132 ASN 135 -0.48225 - 78 GLU 133 ASN 135 -1.03344 - 79 ASN 135 GLU 137 -1.35160 - 80 ASN 135 ALA 138 -0.53174 - 81 ALA 136 ALA 138 -1.09497 - 82 ALA 136 ASP 139 -0.52538 - 83 GLU 137 ASP 139 -1.51413 - 84 GLU 137 ARG 140 -0.57310 - 85 ALA 138 ARG 140 -1.37127 - 86 ALA 138 LYS 141 -0.59573 - 87 ASP 139 LYS 141 -1.15450 - 88 ASP 139 PHE 142 -0.44875 - 89 ARG 140 PHE 142 -0.80957 - 90 ARG 140 GLU 143 -0.48963 - 91 LYS 141 GLU 143 -1.52762 - 92 LYS 141 GLU 144 -0.39725 - 93 PHE 142 GLU 144 -0.77592 - 94 PHE 142 LEU 145 -0.36606 - 95 GLU 143 LEU 145 -1.23160 - 96 GLU 143 VAL 146 -0.38170 - 97 GLU 144 VAL 146 -0.81552 - 98 GLU 144 GLN 147 -0.36668 - 99 LEU 145 GLN 147 -1.07873 -100 LEU 145 THR 148 -0.42660 -101 VAL 146 THR 148 -0.77202 -102 VAL 146 ARG 149 -0.48189 -103 GLN 147 ARG 149 -1.26147 -104 GLN 147 ASN 150 -0.47263 -105 THR 148 ASN 150 -0.89499 -106 THR 148 GLN 151 -0.33369 -107 ARG 149 GLN 151 -1.24406 -108 ARG 149 GLY 152 -0.46584 -109 ASN 150 GLY 152 -1.12429 -110 ASN 150 ASP 153 -0.37331 -111 GLN 151 ASP 153 -1.19579 -112 GLN 151 HIS 154 -0.57002 -113 GLY 152 HIS 154 -1.82548 -114 GLY 152 LEU 155 -0.74484 -115 ASP 153 LEU 155 -1.21604 -116 ASP 153 LEU 156 -0.53067 -117 HIS 154 LEU 156 -1.07827 -118 HIS 154 HIS 157 -0.54327 -119 LEU 155 HIS 157 -0.97616 -120 LEU 155 SER 158 -0.51253 -121 LEU 156 SER 158 -0.96520 -122 LEU 156 THR 159 -0.49335 -123 HIS 157 THR 159 -0.98562 -124 SER 158 ARG 160 -0.62899 -125 SER 158 LYS 161 -0.40893 -126 THR 159 LYS 161 -1.27587 -127 ARG 160 GLN 162 -0.51251 -128 LYS 161 VAL 163 -1.14846 -129 LYS 161 GLU 164 -0.39216 -130 GLN 162 GLU 164 -0.98981 -131 GLN 162 GLU 165 -0.37312 -132 VAL 163 GLU 165 -1.26979 -133 VAL 163 ALA 166 -0.47248 -134 GLU 164 ALA 166 -1.08565 -135 ALA 166 ASP 168 -1.01978 -136 ALA 166 LYS 169 -0.46078 -137 GLY 167 LYS 169 -0.69163 -138 PRO 171 ASP 173 -1.15888 -139 PRO 171 ASP 174 -0.61693 -140 ALA 172 ASP 174 -1.38787 -141 ALA 172 LYS 175 -0.47955 -142 ASP 173 LYS 175 -0.89063 -143 ASP 174 THR 176 -0.78463 -144 LYS 175 ALA 177 -0.81132 -145 LYS 175 ILE 178 -0.40053 -146 THR 176 ILE 178 -1.02180 -147 THR 176 GLU 179 -0.38957 -148 ALA 177 GLU 179 -0.99437 -149 ALA 177 SER 180 -0.53554 -150 ILE 178 SER 180 -1.35925 -151 ILE 178 ALA 181 -0.61791 -152 GLU 179 ALA 181 -1.08242 -153 GLU 179 LEU 182 -0.41288 -154 SER 180 LEU 182 -1.00418 -155 SER 180 THR 183 -0.41118 -156 ALA 181 THR 183 -1.06331 -157 ALA 181 ALA 184 -0.46433 -158 LEU 182 ALA 184 -1.13780 -159 LEU 182 LEU 185 -0.49761 -160 THR 183 LEU 185 -1.15168 -161 THR 183 GLU 186 -0.42772 -162 ALA 184 GLU 186 -1.07139 -163 ALA 184 THR 187 -0.56099 -164 LEU 185 THR 187 -1.35242 -165 LEU 185 ALA 188 -0.54000 -166 GLU 186 ALA 188 -1.05451 -167 GLU 186 LEU 189 -0.34791 -168 THR 187 LEU 189 -1.06560 -169 ALA 188 LYS 190 -0.68848 -170 ASP 193 ALA 195 -1.08452 -171 ASP 193 ALA 196 -0.43076 -172 LYS 194 ALA 196 -1.17975 -173 LYS 194 ILE 197 -0.58293 -174 ALA 195 ILE 197 -1.35932 -175 ALA 195 GLU 198 -0.75295 -176 ALA 196 GLU 198 -1.29400 -177 ALA 196 ALA 199 -0.37832 -178 ILE 197 ALA 199 -0.77602 -179 ILE 197 LYS 200 -0.39961 -180 GLU 198 LYS 200 -1.13479 -181 GLU 198 MET 201 -0.39900 -182 ALA 199 MET 201 -0.91633 -183 ALA 199 GLN 202 -0.45350 -184 LYS 200 GLN 202 -1.81260 -185 LYS 200 GLU 203 -0.57167 -186 MET 201 GLU 203 -1.11770 -187 MET 201 LEU 204 -0.51650 -188 GLN 202 LEU 204 -1.46768 -189 GLN 202 ALA 205 -0.69476 -190 GLU 203 ALA 205 -1.28912 -191 GLU 203 GLN 206 -0.38030 -192 LEU 204 GLN 206 -0.89093 -193 LEU 204 VAL 207 -0.37839 -194 ALA 205 VAL 207 -0.70556 -195 SER 208 LYS 210 -0.91365 -196 SER 208 LEU 211 -0.36926 -197 GLN 209 LEU 211 -0.83311 -198 GLN 209 MET 212 -0.35118 -199 LYS 210 MET 212 -1.20110 -200 LYS 210 GLU 213 -0.46020 -201 LEU 211 GLU 213 -1.16167 -202 LEU 211 ILE 214 -0.60138 -203 MET 212 ILE 214 -1.17221 -204 MET 212 ALA 215 -0.55242 -205 GLU 213 ALA 215 -0.99295 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 47 52 72 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 48 53 73 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.351889285125245 1 - roznica 0.352170105168661 1 - roznica 0.352471995621605 1 - roznica 0.352795257049622 1 - roznica 0.353140116463677 1 - roznica 0.353506725141099 1 - roznica 0.353895157334442 1 - roznica 0.354305409877481 1 - roznica 0.354737402653534 1 - roznica 0.355190979858147 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 ASN 45 PRO 77 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 ASN 105 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 ILE 114 ALA 116 -188 ILE 114 SER 117 -189 LYS 115 SER 117 -190 ALA 116 SER 118 -191 LEU 120 GLU 122 -192 LEU 120 ASP 123 -193 LEU 120 GLU 124 -194 ASN 121 ASP 123 -195 ASN 121 GLU 124 -196 ASN 121 ILE 125 -197 GLU 122 GLU 124 -198 GLU 122 ILE 125 -199 ASP 123 ILE 125 -200 ASP 123 GLN 126 -201 GLU 124 GLN 126 -202 GLU 124 LYS 127 -203 ILE 125 LYS 127 -204 ILE 125 MET 128 -205 GLN 126 MET 128 -206 GLN 126 VAL 129 -207 GLN 126 ARG 130 -208 LYS 127 VAL 129 -209 LYS 127 ARG 130 -210 LYS 127 ASP 131 -211 MET 128 ARG 130 -212 MET 128 ASP 131 -213 VAL 129 ASP 131 -214 VAL 129 ALA 132 -215 ARG 130 ALA 132 -216 ARG 130 GLU 133 -217 ASP 131 GLU 133 -218 ASP 131 ALA 134 -219 ASP 131 ASN 135 -220 ALA 132 ALA 134 -221 ALA 132 ASN 135 -222 GLU 133 ASN 135 -223 ALA 134 ALA 136 -224 ASN 135 GLU 137 -225 ASN 135 ALA 138 -226 ASN 135 ASP 139 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 GLU 137 ASP 139 -230 GLU 137 ARG 140 -231 GLU 137 LYS 141 -232 ALA 138 ARG 140 -233 ALA 138 LYS 141 -234 ALA 138 PHE 142 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ASP 139 GLU 143 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 LYS 141 GLU 143 -241 LYS 141 GLU 144 -242 PHE 142 GLU 144 -243 PHE 142 LEU 145 -244 GLU 143 LEU 145 -245 GLU 143 VAL 146 -246 GLU 144 VAL 146 -247 GLU 144 GLN 147 -248 LEU 145 GLN 147 -249 LEU 145 THR 148 -250 LEU 145 ARG 149 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 LEU 182 ALA 184 -328 LEU 182 LEU 185 -329 THR 183 LEU 185 -330 THR 183 GLU 186 -331 ALA 184 GLU 186 -332 ALA 184 THR 187 -333 ALA 184 ALA 188 -334 LEU 185 THR 187 -335 LEU 185 ALA 188 -336 GLU 186 ALA 188 -337 GLU 186 LEU 189 -338 THR 187 LEU 189 -339 THR 187 LYS 190 -340 ALA 188 LYS 190 -341 LEU 189 GLY 191 -342 GLY 191 ASP 193 -343 GLU 192 LYS 194 -344 ASP 193 ALA 195 -345 ASP 193 ALA 196 -346 LYS 194 ALA 196 -347 LYS 194 ILE 197 -348 LYS 194 GLU 198 -349 ALA 195 ILE 197 -350 ALA 195 GLU 198 -351 ALA 195 ALA 199 -352 ALA 196 GLU 198 -353 ALA 196 ALA 199 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 GLU 198 LYS 200 -357 GLU 198 MET 201 -358 ALA 199 MET 201 -359 ALA 199 GLN 202 -360 LYS 200 GLN 202 -361 LYS 200 GLU 203 -362 MET 201 GLU 203 -363 MET 201 LEU 204 -364 MET 201 ALA 205 -365 GLN 202 LEU 204 -366 GLN 202 ALA 205 -367 GLU 203 ALA 205 -368 GLU 203 GLN 206 -369 LEU 204 GLN 206 -370 LEU 204 VAL 207 -371 ALA 205 VAL 207 -372 ALA 205 SER 208 -373 GLN 206 SER 208 -374 VAL 207 GLN 209 -375 SER 208 LYS 210 -376 SER 208 LEU 211 -377 GLN 209 LEU 211 -378 GLN 209 MET 212 -379 LYS 210 MET 212 -380 LYS 210 GLU 213 -381 LYS 210 ILE 214 -382 LEU 211 GLU 213 -383 LEU 211 ILE 214 -384 LEU 211 ALA 215 -385 MET 212 ILE 214 -386 MET 212 ALA 215 -387 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -209.708746268493 - VDW energy between peptide-group centers: -395.227282345845 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.60694 - 2 VAL 7 ASN 28 -0.64967 - 3 VAL 7 THR 29 -0.62010 - 4 THR 8 LYS 27 -0.31053 - 5 PRO 9 LYS 27 -0.39897 - 6 LEU 10 ALA 26 -0.44190 - 7 LEU 10 GLN 55 -0.50201 - 8 LEU 10 GLY 56 -0.30714 - 9 SER 11 ILE 25 -0.73656 - 10 SER 11 GLN 55 -0.92932 - 11 LEU 12 THR 23 -0.48007 - 12 LEU 12 LEU 24 -0.37715 - 13 LEU 12 LEU 54 -0.66003 - 14 GLY 13 THR 22 -0.35956 - 15 GLY 13 VAL 53 -0.54725 - 16 ILE 14 MET 21 -0.38964 - 17 GLU 15 GLY 19 -0.48653 - 18 GLU 15 VAL 20 -0.87163 - 19 THR 16 GLY 18 -1.33634 - 20 THR 16 LEU 221 -0.31464 - 21 GLY 19 ARG 60 -0.66844 - 22 VAL 20 LYS 59 -0.42659 - 23 VAL 20 ARG 60 -0.62237 - 24 ALA 26 ASN 28 -0.51368 - 25 PRO 32 ILE 91 -0.36708 - 26 THR 33 ASP 90 -0.47796 - 27 LYS 34 THR 88 -0.33786 - 28 LYS 34 PHE 89 -0.47148 - 29 HIS 35 THR 88 -0.47354 - 30 SER 36 VAL 87 -0.42470 - 31 PHE 39 ARG 219 -0.89701 - 32 THR 41 ARG 80 -0.31905 - 33 GLU 43 ASN 45 -0.69366 - 34 GLU 43 PRO 79 -0.52680 - 35 SER 47 ASP 73 -0.32532 - 36 SER 47 GLY 74 -0.34436 - 37 ALA 48 LEU 72 -0.40963 - 38 VAL 49 THR 223 -0.77919 - 39 SER 50 PHE 70 -0.71323 - 40 ILE 51 GLN 69 -0.88611 - 41 HIS 52 GLY 68 -0.64274 - 42 VAL 53 SER 66 -0.94665 - 43 LEU 54 ASN 64 -0.35380 - 44 LEU 54 LYS 65 -0.59044 - 45 GLN 55 ASN 64 -0.30611 - 46 ARG 60 ALA 62 -0.96228 - 47 ALA 61 ASP 63 -0.86879 - 48 ILE 85 ALA 101 -0.54585 - 49 ILE 85 LYS 102 -0.31256 - 50 PHE 89 HIS 98 -0.42831 - 51 ASP 90 LEU 97 -0.69137 - 52 ILE 91 GLY 95 -0.47786 - 53 ILE 91 ILE 96 -0.42901 - 54 ASP 92 ASP 94 -0.94890 - 55 ILE 96 ILE 114 -0.36358 - 56 LEU 97 THR 113 -0.50772 - 57 HIS 98 ILE 112 -0.55495 - 58 VAL 99 LYS 111 -0.48585 - 59 SER 100 GLU 109 -0.40997 - 60 SER 100 GLN 110 -0.50164 - 61 ALA 101 LYS 108 -0.36192 - 62 LYS 102 GLY 107 -0.59617 - 63 ASP 103 ASN 105 -0.67728 - 64 LYS 115 SER 117 -0.86049 - 65 LEU 120 GLU 124 -0.38460 - 66 ASN 121 ASP 123 -0.99283 - 67 ASN 121 GLU 124 -0.48535 - 68 GLU 122 GLU 124 -1.17351 - 69 GLU 122 ILE 125 -0.48582 - 70 ASP 123 ILE 125 -1.17600 - 71 ASP 123 GLN 126 -0.50990 - 72 GLU 124 GLN 126 -1.70100 - 73 GLU 124 LYS 127 -0.67262 - 74 ILE 125 LYS 127 -1.36661 - 75 ILE 125 MET 128 -0.39697 - 76 GLN 126 MET 128 -1.07386 - 77 GLN 126 VAL 129 -0.59199 - 78 LYS 127 VAL 129 -1.54774 - 79 LYS 127 ARG 130 -0.53138 - 80 MET 128 ARG 130 -0.82324 - 81 MET 128 ASP 131 -0.43077 - 82 VAL 129 ASP 131 -1.00913 - 83 ARG 130 ALA 132 -0.60648 - 84 ARG 130 GLU 133 -0.32772 - 85 ASP 131 GLU 133 -1.52764 - 86 ASP 131 ALA 134 -0.46366 - 87 ALA 132 ALA 134 -0.92902 - 88 ALA 132 ASN 135 -0.49722 - 89 GLU 133 ASN 135 -1.09780 - 90 ASN 135 GLU 137 -1.34427 - 91 ASN 135 ALA 138 -0.52744 - 92 ALA 136 ALA 138 -1.10541 - 93 ALA 136 ASP 139 -0.53181 - 94 GLU 137 ASP 139 -1.56838 - 95 GLU 137 ARG 140 -0.58834 - 96 ALA 138 ARG 140 -1.35598 - 97 ALA 138 LYS 141 -0.59676 - 98 ASP 139 LYS 141 -1.15448 - 99 ASP 139 PHE 142 -0.43254 -100 ARG 140 PHE 142 -0.77907 -101 ARG 140 GLU 143 -0.48351 -102 LYS 141 GLU 143 -1.53337 -103 LYS 141 GLU 144 -0.39802 -104 PHE 142 GLU 144 -0.78839 -105 PHE 142 LEU 145 -0.37235 -106 GLU 143 LEU 145 -1.27185 -107 GLU 143 VAL 146 -0.38784 -108 GLU 144 VAL 146 -0.80191 -109 GLU 144 GLN 147 -0.36832 -110 LEU 145 GLN 147 -1.09699 -111 LEU 145 THR 148 -0.42039 -112 VAL 146 THR 148 -0.75145 -113 VAL 146 ARG 149 -0.47374 -114 GLN 147 ARG 149 -1.26955 -115 GLN 147 ASN 150 -0.47085 -116 THR 148 ASN 150 -0.89479 -117 THR 148 GLN 151 -0.33288 -118 ARG 149 GLN 151 -1.28405 -119 ARG 149 GLY 152 -0.47508 -120 ASN 150 GLY 152 -1.12739 -121 ASN 150 ASP 153 -0.37178 -122 GLN 151 ASP 153 -1.18390 -123 GLN 151 HIS 154 -0.56981 -124 GLY 152 HIS 154 -1.81896 -125 GLY 152 LEU 155 -0.74861 -126 ASP 153 LEU 155 -1.22840 -127 ASP 153 LEU 156 -0.53102 -128 HIS 154 LEU 156 -1.06834 -129 HIS 154 HIS 157 -0.53954 -130 LEU 155 HIS 157 -0.97234 -131 LEU 155 SER 158 -0.51161 -132 LEU 156 SER 158 -0.97297 -133 LEU 156 THR 159 -0.50562 -134 HIS 157 THR 159 -1.00108 -135 SER 158 ARG 160 -0.59710 -136 SER 158 LYS 161 -0.39536 -137 THR 159 LYS 161 -1.27993 -138 ARG 160 GLN 162 -0.51811 -139 LYS 161 VAL 163 -1.17242 -140 LYS 161 GLU 164 -0.39479 -141 GLN 162 GLU 164 -0.97931 -142 GLN 162 GLU 165 -0.36553 -143 VAL 163 GLU 165 -1.25957 -144 VAL 163 ALA 166 -0.47441 -145 GLU 164 ALA 166 -1.13823 -146 ALA 166 ASP 168 -1.02161 -147 ALA 166 LYS 169 -0.46146 -148 GLY 167 LYS 169 -0.69398 -149 PRO 171 ASP 173 -1.17176 -150 PRO 171 ASP 174 -0.61726 -151 ALA 172 ASP 174 -1.37120 -152 ALA 172 LYS 175 -0.47177 -153 ASP 173 LYS 175 -0.88113 -154 ASP 174 THR 176 -0.79381 -155 LYS 175 ALA 177 -0.80900 -156 LYS 175 ILE 178 -0.40124 -157 THR 176 ILE 178 -1.01575 -158 THR 176 GLU 179 -0.39197 -159 ALA 177 GLU 179 -0.99564 -160 ALA 177 SER 180 -0.53554 -161 ILE 178 SER 180 -1.35497 -162 ILE 178 ALA 181 -0.61867 -163 GLU 179 ALA 181 -1.07690 -164 GLU 179 LEU 182 -0.40912 -165 SER 180 LEU 182 -1.00042 -166 SER 180 THR 183 -0.40930 -167 ALA 181 THR 183 -1.06561 -168 ALA 181 ALA 184 -0.46699 -169 LEU 182 ALA 184 -1.14082 -170 LEU 182 LEU 185 -0.49994 -171 THR 183 LEU 185 -1.16059 -172 THR 183 GLU 186 -0.43042 -173 ALA 184 GLU 186 -1.06753 -174 ALA 184 THR 187 -0.55757 -175 LEU 185 THR 187 -1.34161 -176 LEU 185 ALA 188 -0.54021 -177 GLU 186 ALA 188 -1.05795 -178 GLU 186 LEU 189 -0.34969 -179 THR 187 LEU 189 -1.06843 -180 ALA 188 LYS 190 -0.69437 -181 ASP 193 ALA 195 -1.08740 -182 ASP 193 ALA 196 -0.43008 -183 LYS 194 ALA 196 -1.17057 -184 LYS 194 ILE 197 -0.58254 -185 ALA 195 ILE 197 -1.35807 -186 ALA 195 GLU 198 -0.75293 -187 ALA 196 GLU 198 -1.30000 -188 ALA 196 ALA 199 -0.37779 -189 ILE 197 ALA 199 -0.76979 -190 ILE 197 LYS 200 -0.39914 -191 GLU 198 LYS 200 -1.13564 -192 GLU 198 MET 201 -0.39597 -193 ALA 199 MET 201 -0.90222 -194 ALA 199 GLN 202 -0.45322 -195 LYS 200 GLN 202 -1.81758 -196 LYS 200 GLU 203 -0.57168 -197 MET 201 GLU 203 -1.11333 -198 MET 201 LEU 204 -0.51561 -199 GLN 202 LEU 204 -1.45693 -200 GLN 202 ALA 205 -0.69608 -201 GLU 203 ALA 205 -1.30466 -202 GLU 203 GLN 206 -0.38067 -203 LEU 204 GLN 206 -0.88684 -204 LEU 204 VAL 207 -0.37734 -205 ALA 205 VAL 207 -0.69924 -206 SER 208 LYS 210 -0.91675 -207 SER 208 LEU 211 -0.36806 -208 GLN 209 LEU 211 -0.83098 -209 GLN 209 MET 212 -0.35091 -210 LYS 210 MET 212 -1.21231 -211 LYS 210 GLU 213 -0.46147 -212 LEU 211 GLU 213 -1.16896 -213 LEU 211 ILE 214 -0.60917 -214 MET 212 ILE 214 -1.18850 -215 MET 212 ALA 215 -0.55594 -216 GLU 213 ALA 215 -0.98890 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.60694 - 2 VAL 7 ASN 28 -0.64967 - 3 PRO 9 LYS 27 -0.39897 - 4 LEU 10 ALA 26 -0.44190 - 5 LEU 10 GLY 56 -0.30714 - 6 SER 11 ILE 25 -0.73656 - 7 SER 11 GLN 55 -0.92932 - 8 LEU 12 THR 23 -0.48007 - 9 LEU 12 LEU 54 -0.66003 - 10 GLY 13 THR 22 -0.35956 - 11 GLY 13 VAL 53 -0.54725 - 12 ILE 14 MET 21 -0.38964 - 13 GLU 15 VAL 20 -0.87163 - 14 THR 16 GLY 18 -1.33634 - 15 THR 16 LEU 221 -0.31464 - 16 GLY 19 ARG 60 -0.66844 - 17 VAL 20 LYS 59 -0.42659 - 18 ALA 26 ASN 28 -0.51368 - 19 PRO 32 ILE 91 -0.36708 - 20 THR 33 ASP 90 -0.47796 - 21 LYS 34 PHE 89 -0.47148 - 22 HIS 35 THR 88 -0.47354 - 23 SER 36 VAL 87 -0.42470 - 24 PHE 39 ARG 219 -0.89701 - 25 THR 41 ARG 80 -0.31905 - 26 GLU 43 ASN 45 -0.69366 - 27 GLU 43 PRO 79 -0.52680 - 28 SER 47 GLY 74 -0.34436 - 29 ALA 48 LEU 72 -0.40963 - 30 VAL 49 THR 223 -0.77919 - 31 SER 50 PHE 70 -0.71323 - 32 ILE 51 GLN 69 -0.88611 - 33 HIS 52 GLY 68 -0.64274 - 34 VAL 53 SER 66 -0.94665 - 35 LEU 54 LYS 65 -0.59044 - 36 GLN 55 ASN 64 -0.30611 - 37 ARG 60 ALA 62 -0.96228 - 38 ALA 61 ASP 63 -0.86879 - 39 ILE 85 ALA 101 -0.54585 - 40 PHE 89 HIS 98 -0.42831 - 41 ASP 90 LEU 97 -0.69137 - 42 ILE 91 GLY 95 -0.47786 - 43 ASP 92 ASP 94 -0.94890 - 44 ILE 96 ILE 114 -0.36358 - 45 LEU 97 THR 113 -0.50772 - 46 HIS 98 ILE 112 -0.55495 - 47 VAL 99 LYS 111 -0.48585 - 48 SER 100 GLN 110 -0.50164 - 49 ALA 101 LYS 108 -0.36192 - 50 LYS 102 GLY 107 -0.59617 - 51 ASP 103 ASN 105 -0.67728 - 52 LYS 115 SER 117 -0.86049 - 53 LEU 120 GLU 124 -0.38460 - 54 ASN 121 ASP 123 -0.99283 - 55 ASN 121 GLU 124 -0.48535 - 56 GLU 122 GLU 124 -1.17351 - 57 GLU 122 ILE 125 -0.48582 - 58 ASP 123 ILE 125 -1.17600 - 59 ASP 123 GLN 126 -0.50990 - 60 GLU 124 GLN 126 -1.70100 - 61 GLU 124 LYS 127 -0.67262 - 62 ILE 125 LYS 127 -1.36661 - 63 ILE 125 MET 128 -0.39697 - 64 GLN 126 MET 128 -1.07386 - 65 GLN 126 VAL 129 -0.59199 - 66 LYS 127 VAL 129 -1.54774 - 67 LYS 127 ARG 130 -0.53138 - 68 MET 128 ARG 130 -0.82324 - 69 MET 128 ASP 131 -0.43077 - 70 VAL 129 ASP 131 -1.00913 - 71 ARG 130 ALA 132 -0.60648 - 72 ARG 130 GLU 133 -0.32772 - 73 ASP 131 GLU 133 -1.52764 - 74 ASP 131 ALA 134 -0.46366 - 75 ALA 132 ALA 134 -0.92902 - 76 ALA 132 ASN 135 -0.49722 - 77 GLU 133 ASN 135 -1.09780 - 78 ASN 135 GLU 137 -1.34427 - 79 ASN 135 ALA 138 -0.52744 - 80 ALA 136 ALA 138 -1.10541 - 81 ALA 136 ASP 139 -0.53181 - 82 GLU 137 ASP 139 -1.56838 - 83 GLU 137 ARG 140 -0.58834 - 84 ALA 138 ARG 140 -1.35598 - 85 ALA 138 LYS 141 -0.59676 - 86 ASP 139 LYS 141 -1.15448 - 87 ASP 139 PHE 142 -0.43254 - 88 ARG 140 PHE 142 -0.77907 - 89 ARG 140 GLU 143 -0.48351 - 90 LYS 141 GLU 143 -1.53337 - 91 LYS 141 GLU 144 -0.39802 - 92 PHE 142 GLU 144 -0.78839 - 93 PHE 142 LEU 145 -0.37235 - 94 GLU 143 LEU 145 -1.27185 - 95 GLU 143 VAL 146 -0.38784 - 96 GLU 144 VAL 146 -0.80191 - 97 GLU 144 GLN 147 -0.36832 - 98 LEU 145 GLN 147 -1.09699 - 99 LEU 145 THR 148 -0.42039 -100 VAL 146 THR 148 -0.75145 -101 VAL 146 ARG 149 -0.47374 -102 GLN 147 ARG 149 -1.26955 -103 GLN 147 ASN 150 -0.47085 -104 THR 148 ASN 150 -0.89479 -105 THR 148 GLN 151 -0.33288 -106 ARG 149 GLN 151 -1.28405 -107 ARG 149 GLY 152 -0.47508 -108 ASN 150 GLY 152 -1.12739 -109 ASN 150 ASP 153 -0.37178 -110 GLN 151 ASP 153 -1.18390 -111 GLN 151 HIS 154 -0.56981 -112 GLY 152 HIS 154 -1.81896 -113 GLY 152 LEU 155 -0.74861 -114 ASP 153 LEU 155 -1.22840 -115 ASP 153 LEU 156 -0.53102 -116 HIS 154 LEU 156 -1.06834 -117 HIS 154 HIS 157 -0.53954 -118 LEU 155 HIS 157 -0.97234 -119 LEU 155 SER 158 -0.51161 -120 LEU 156 SER 158 -0.97297 -121 LEU 156 THR 159 -0.50562 -122 HIS 157 THR 159 -1.00108 -123 SER 158 ARG 160 -0.59710 -124 SER 158 LYS 161 -0.39536 -125 THR 159 LYS 161 -1.27993 -126 ARG 160 GLN 162 -0.51811 -127 LYS 161 VAL 163 -1.17242 -128 LYS 161 GLU 164 -0.39479 -129 GLN 162 GLU 164 -0.97931 -130 GLN 162 GLU 165 -0.36553 -131 VAL 163 GLU 165 -1.25957 -132 VAL 163 ALA 166 -0.47441 -133 GLU 164 ALA 166 -1.13823 -134 ALA 166 ASP 168 -1.02161 -135 ALA 166 LYS 169 -0.46146 -136 GLY 167 LYS 169 -0.69398 -137 PRO 171 ASP 173 -1.17176 -138 PRO 171 ASP 174 -0.61726 -139 ALA 172 ASP 174 -1.37120 -140 ALA 172 LYS 175 -0.47177 -141 ASP 173 LYS 175 -0.88113 -142 ASP 174 THR 176 -0.79381 -143 LYS 175 ALA 177 -0.80900 -144 LYS 175 ILE 178 -0.40124 -145 THR 176 ILE 178 -1.01575 -146 THR 176 GLU 179 -0.39197 -147 ALA 177 GLU 179 -0.99564 -148 ALA 177 SER 180 -0.53554 -149 ILE 178 SER 180 -1.35497 -150 ILE 178 ALA 181 -0.61867 -151 GLU 179 ALA 181 -1.07690 -152 GLU 179 LEU 182 -0.40912 -153 SER 180 LEU 182 -1.00042 -154 SER 180 THR 183 -0.40930 -155 ALA 181 THR 183 -1.06561 -156 ALA 181 ALA 184 -0.46699 -157 LEU 182 ALA 184 -1.14082 -158 LEU 182 LEU 185 -0.49994 -159 THR 183 LEU 185 -1.16059 -160 THR 183 GLU 186 -0.43042 -161 ALA 184 GLU 186 -1.06753 -162 ALA 184 THR 187 -0.55757 -163 LEU 185 THR 187 -1.34161 -164 LEU 185 ALA 188 -0.54021 -165 GLU 186 ALA 188 -1.05795 -166 GLU 186 LEU 189 -0.34969 -167 THR 187 LEU 189 -1.06843 -168 ALA 188 LYS 190 -0.69437 -169 ASP 193 ALA 195 -1.08740 -170 ASP 193 ALA 196 -0.43008 -171 LYS 194 ALA 196 -1.17057 -172 LYS 194 ILE 197 -0.58254 -173 ALA 195 ILE 197 -1.35807 -174 ALA 195 GLU 198 -0.75293 -175 ALA 196 GLU 198 -1.30000 -176 ALA 196 ALA 199 -0.37779 -177 ILE 197 ALA 199 -0.76979 -178 ILE 197 LYS 200 -0.39914 -179 GLU 198 LYS 200 -1.13564 -180 GLU 198 MET 201 -0.39597 -181 ALA 199 MET 201 -0.90222 -182 ALA 199 GLN 202 -0.45322 -183 LYS 200 GLN 202 -1.81758 -184 LYS 200 GLU 203 -0.57168 -185 MET 201 GLU 203 -1.11333 -186 MET 201 LEU 204 -0.51561 -187 GLN 202 LEU 204 -1.45693 -188 GLN 202 ALA 205 -0.69608 -189 GLU 203 ALA 205 -1.30466 -190 GLU 203 GLN 206 -0.38067 -191 LEU 204 GLN 206 -0.88684 -192 LEU 204 VAL 207 -0.37734 -193 ALA 205 VAL 207 -0.69924 -194 SER 208 LYS 210 -0.91675 -195 SER 208 LEU 211 -0.36806 -196 GLN 209 LEU 211 -0.83098 -197 GLN 209 MET 212 -0.35091 -198 LYS 210 MET 212 -1.21231 -199 LYS 210 GLU 213 -0.46147 -200 LEU 211 GLU 213 -1.16896 -201 LEU 211 ILE 214 -0.60917 -202 MET 212 ILE 214 -1.18850 -203 MET 212 ALA 215 -0.55594 -204 GLU 213 ALA 215 -0.98890 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.355666052846762 1 - roznica 0.356162179472943 1 - roznica 0.356678991413167 1 - roznica 0.357216056640439 1 - roznica 0.357772883740128 1 - roznica 0.358348926609148 1 - roznica 0.358943589404221 1 - roznica 0.359556231704765 1 - roznica 0.360186173747579 1 - roznica 0.360832701698252 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 ASN 45 PRO 77 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 ASN 105 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 ILE 114 ALA 116 -188 ILE 114 SER 117 -189 LYS 115 SER 117 -190 ALA 116 SER 118 -191 LEU 120 GLU 122 -192 LEU 120 ASP 123 -193 LEU 120 GLU 124 -194 ASN 121 ASP 123 -195 ASN 121 GLU 124 -196 ASN 121 ILE 125 -197 GLU 122 GLU 124 -198 GLU 122 ILE 125 -199 ASP 123 ILE 125 -200 ASP 123 GLN 126 -201 GLU 124 GLN 126 -202 GLU 124 LYS 127 -203 ILE 125 LYS 127 -204 ILE 125 MET 128 -205 GLN 126 MET 128 -206 GLN 126 VAL 129 -207 GLN 126 ARG 130 -208 LYS 127 VAL 129 -209 LYS 127 ARG 130 -210 LYS 127 ASP 131 -211 MET 128 ARG 130 -212 MET 128 ASP 131 -213 VAL 129 ASP 131 -214 VAL 129 ALA 132 -215 ARG 130 ALA 132 -216 ARG 130 GLU 133 -217 ASP 131 GLU 133 -218 ASP 131 ALA 134 -219 ASP 131 ASN 135 -220 ALA 132 ALA 134 -221 ALA 132 ASN 135 -222 GLU 133 ASN 135 -223 ALA 134 ALA 136 -224 ASN 135 GLU 137 -225 ASN 135 ALA 138 -226 ASN 135 ASP 139 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 GLU 137 ASP 139 -230 GLU 137 ARG 140 -231 GLU 137 LYS 141 -232 ALA 138 ARG 140 -233 ALA 138 LYS 141 -234 ALA 138 PHE 142 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ASP 139 GLU 143 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 LYS 141 GLU 143 -241 LYS 141 GLU 144 -242 PHE 142 GLU 144 -243 PHE 142 LEU 145 -244 GLU 143 LEU 145 -245 GLU 143 VAL 146 -246 GLU 144 VAL 146 -247 GLU 144 GLN 147 -248 LEU 145 GLN 147 -249 LEU 145 THR 148 -250 LEU 145 ARG 149 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 LEU 182 ALA 184 -328 LEU 182 LEU 185 -329 THR 183 LEU 185 -330 THR 183 GLU 186 -331 ALA 184 GLU 186 -332 ALA 184 THR 187 -333 ALA 184 ALA 188 -334 LEU 185 THR 187 -335 LEU 185 ALA 188 -336 GLU 186 ALA 188 -337 GLU 186 LEU 189 -338 THR 187 LEU 189 -339 THR 187 LYS 190 -340 ALA 188 LYS 190 -341 LEU 189 GLY 191 -342 GLY 191 ASP 193 -343 GLU 192 LYS 194 -344 ASP 193 ALA 195 -345 ASP 193 ALA 196 -346 LYS 194 ALA 196 -347 LYS 194 ILE 197 -348 LYS 194 GLU 198 -349 ALA 195 ILE 197 -350 ALA 195 GLU 198 -351 ALA 195 ALA 199 -352 ALA 196 GLU 198 -353 ALA 196 ALA 199 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 GLU 198 LYS 200 -357 GLU 198 MET 201 -358 ALA 199 MET 201 -359 ALA 199 GLN 202 -360 LYS 200 GLN 202 -361 LYS 200 GLU 203 -362 MET 201 GLU 203 -363 MET 201 LEU 204 -364 MET 201 ALA 205 -365 GLN 202 LEU 204 -366 GLN 202 ALA 205 -367 GLU 203 ALA 205 -368 GLU 203 GLN 206 -369 LEU 204 GLN 206 -370 LEU 204 VAL 207 -371 ALA 205 VAL 207 -372 ALA 205 SER 208 -373 GLN 206 SER 208 -374 VAL 207 GLN 209 -375 SER 208 LYS 210 -376 SER 208 LEU 211 -377 GLN 209 LEU 211 -378 GLN 209 MET 212 -379 LYS 210 MET 212 -380 LYS 210 GLU 213 -381 LYS 210 ILE 214 -382 LEU 211 GLU 213 -383 LEU 211 ILE 214 -384 LEU 211 ALA 215 -385 MET 212 ILE 214 -386 MET 212 ALA 215 -387 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -210.134602477974 - VDW energy between peptide-group centers: -394.201599879546 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.60927 - 2 VAL 7 ASN 28 -0.63938 - 3 VAL 7 THR 29 -0.61658 - 4 THR 8 LYS 27 -0.30836 - 5 PRO 9 LYS 27 -0.39514 - 6 LEU 10 ALA 26 -0.44571 - 7 LEU 10 GLN 55 -0.49943 - 8 LEU 10 GLY 56 -0.30528 - 9 SER 11 ILE 25 -0.74139 - 10 SER 11 GLN 55 -0.92501 - 11 LEU 12 THR 23 -0.48098 - 12 LEU 12 LEU 24 -0.37672 - 13 LEU 12 LEU 54 -0.66128 - 14 GLY 13 THR 22 -0.36410 - 15 GLY 13 VAL 53 -0.54349 - 16 ILE 14 MET 21 -0.39374 - 17 GLU 15 GLY 19 -0.48511 - 18 GLU 15 VAL 20 -0.85174 - 19 THR 16 GLY 18 -1.34706 - 20 THR 16 LEU 221 -0.31444 - 21 GLY 19 ARG 60 -0.67544 - 22 VAL 20 LYS 59 -0.43250 - 23 VAL 20 ARG 60 -0.62629 - 24 ALA 26 ASN 28 -0.52087 - 25 PRO 32 ILE 91 -0.36377 - 26 THR 33 ASP 90 -0.47608 - 27 LYS 34 THR 88 -0.33506 - 28 LYS 34 PHE 89 -0.46633 - 29 HIS 35 THR 88 -0.46866 - 30 SER 36 VAL 87 -0.42538 - 31 PHE 39 ARG 219 -0.89704 - 32 THR 41 ARG 80 -0.31929 - 33 GLU 43 ASN 45 -0.67180 - 34 GLU 43 PRO 79 -0.57723 - 35 SER 47 ASP 73 -0.32238 - 36 SER 47 GLY 74 -0.35195 - 37 ALA 48 LEU 72 -0.41155 - 38 VAL 49 THR 223 -0.78349 - 39 SER 50 PHE 70 -0.70322 - 40 ILE 51 GLN 69 -0.87667 - 41 HIS 52 GLY 68 -0.64570 - 42 VAL 53 SER 66 -0.94550 - 43 LEU 54 ASN 64 -0.35032 - 44 LEU 54 LYS 65 -0.58998 - 45 GLN 55 ASN 64 -0.30809 - 46 ARG 60 ALA 62 -0.95855 - 47 ALA 61 ASP 63 -0.86512 - 48 ILE 85 ALA 101 -0.53631 - 49 ILE 85 LYS 102 -0.31862 - 50 PHE 89 HIS 98 -0.43316 - 51 ASP 90 LEU 97 -0.69309 - 52 ILE 91 GLY 95 -0.47831 - 53 ILE 91 ILE 96 -0.42937 - 54 ASP 92 ASP 94 -0.94783 - 55 ILE 96 ILE 114 -0.36305 - 56 LEU 97 THR 113 -0.50529 - 57 HIS 98 ILE 112 -0.55690 - 58 VAL 99 LYS 111 -0.48587 - 59 SER 100 GLU 109 -0.41154 - 60 SER 100 GLN 110 -0.50518 - 61 ALA 101 LYS 108 -0.35759 - 62 LYS 102 GLY 107 -0.58852 - 63 ASP 103 ASN 105 -0.67735 - 64 LYS 115 SER 117 -0.85982 - 65 LEU 120 GLU 124 -0.39490 - 66 ASN 121 ASP 123 -1.02100 - 67 ASN 121 GLU 124 -0.52084 - 68 GLU 122 GLU 124 -1.27546 - 69 GLU 122 ILE 125 -0.49701 - 70 ASP 123 ILE 125 -1.12610 - 71 ASP 123 GLN 126 -0.49348 - 72 GLU 124 GLN 126 -1.65449 - 73 GLU 124 LYS 127 -0.66774 - 74 ILE 125 LYS 127 -1.42777 - 75 ILE 125 MET 128 -0.40406 - 76 GLN 126 MET 128 -1.12967 - 77 GLN 126 VAL 129 -0.61125 - 78 LYS 127 VAL 129 -1.57224 - 79 LYS 127 ARG 130 -0.52465 - 80 MET 128 ARG 130 -0.80566 - 81 MET 128 ASP 131 -0.42512 - 82 VAL 129 ASP 131 -1.03117 - 83 ARG 130 ALA 132 -0.58221 - 84 ARG 130 GLU 133 -0.31406 - 85 ASP 131 GLU 133 -1.51555 - 86 ASP 131 ALA 134 -0.45899 - 87 ALA 132 ALA 134 -0.92272 - 88 ALA 132 ASN 135 -0.52096 - 89 GLU 133 ASN 135 -1.19701 - 90 ASN 135 GLU 137 -1.31482 - 91 ASN 135 ALA 138 -0.51851 - 92 ALA 136 ALA 138 -1.11288 - 93 ALA 136 ASP 139 -0.54019 - 94 GLU 137 ASP 139 -1.64852 - 95 GLU 137 ARG 140 -0.60937 - 96 ALA 138 ARG 140 -1.33606 - 97 ALA 138 LYS 141 -0.59925 - 98 ASP 139 LYS 141 -1.15557 - 99 ASP 139 PHE 142 -0.41315 -100 ARG 140 PHE 142 -0.74362 -101 ARG 140 GLU 143 -0.47487 -102 LYS 141 GLU 143 -1.53471 -103 LYS 141 GLU 144 -0.39937 -104 PHE 142 GLU 144 -0.80437 -105 PHE 142 LEU 145 -0.38014 -106 GLU 143 LEU 145 -1.33073 -107 GLU 143 VAL 146 -0.39582 -108 GLU 144 VAL 146 -0.78622 -109 GLU 144 GLN 147 -0.36982 -110 LEU 145 GLN 147 -1.11667 -111 LEU 145 THR 148 -0.41197 -112 VAL 146 THR 148 -0.73071 -113 VAL 146 ARG 149 -0.46399 -114 GLN 147 ARG 149 -1.26678 -115 GLN 147 ASN 150 -0.46784 -116 THR 148 ASN 150 -0.89573 -117 THR 148 GLN 151 -0.33230 -118 ARG 149 GLN 151 -1.33651 -119 ARG 149 GLY 152 -0.48784 -120 ASN 150 GLY 152 -1.13198 -121 ASN 150 ASP 153 -0.36942 -122 GLN 151 ASP 153 -1.16681 -123 GLN 151 HIS 154 -0.56790 -124 GLY 152 HIS 154 -1.81259 -125 GLY 152 LEU 155 -0.75166 -126 ASP 153 LEU 155 -1.24060 -127 ASP 153 LEU 156 -0.53220 -128 HIS 154 LEU 156 -1.05934 -129 HIS 154 HIS 157 -0.53576 -130 LEU 155 HIS 157 -0.96603 -131 LEU 155 SER 158 -0.51015 -132 LEU 156 SER 158 -0.98090 -133 LEU 156 THR 159 -0.51952 -134 HIS 157 THR 159 -1.01379 -135 SER 158 ARG 160 -0.56259 -136 SER 158 LYS 161 -0.37923 -137 THR 159 LYS 161 -1.27486 -138 THR 159 GLN 162 -0.30069 -139 ARG 160 GLN 162 -0.52390 -140 LYS 161 VAL 163 -1.20939 -141 LYS 161 GLU 164 -0.39761 -142 GLN 162 GLU 164 -0.95573 -143 GLN 162 GLU 165 -0.35527 -144 VAL 163 GLU 165 -1.24017 -145 VAL 163 ALA 166 -0.47577 -146 GLU 164 ALA 166 -1.20333 -147 ALA 166 ASP 168 -1.02350 -148 ALA 166 LYS 169 -0.46233 -149 GLY 167 LYS 169 -0.69729 -150 PRO 171 ASP 173 -1.18900 -151 PRO 171 ASP 174 -0.61919 -152 ALA 172 ASP 174 -1.35425 -153 ALA 172 LYS 175 -0.46488 -154 ASP 173 LYS 175 -0.87197 -155 ASP 174 THR 176 -0.80103 -156 LYS 175 ALA 177 -0.80636 -157 LYS 175 ILE 178 -0.40163 -158 THR 176 ILE 178 -1.01040 -159 THR 176 GLU 179 -0.39488 -160 ALA 177 GLU 179 -0.99739 -161 ALA 177 SER 180 -0.53677 -162 ILE 178 SER 180 -1.35680 -163 ILE 178 ALA 181 -0.61935 -164 GLU 179 ALA 181 -1.06656 -165 GLU 179 LEU 182 -0.40538 -166 SER 180 LEU 182 -1.00051 -167 SER 180 THR 183 -0.40771 -168 ALA 181 THR 183 -1.06858 -169 ALA 181 ALA 184 -0.46947 -170 LEU 182 ALA 184 -1.14200 -171 LEU 182 LEU 185 -0.50207 -172 THR 183 LEU 185 -1.17139 -173 THR 183 GLU 186 -0.43402 -174 ALA 184 GLU 186 -1.06735 -175 ALA 184 THR 187 -0.55446 -176 LEU 185 THR 187 -1.32757 -177 LEU 185 ALA 188 -0.53950 -178 GLU 186 ALA 188 -1.06058 -179 GLU 186 LEU 189 -0.35107 -180 THR 187 LEU 189 -1.07286 -181 ALA 188 LYS 190 -0.70103 -182 ASP 193 ALA 195 -1.09015 -183 ASP 193 ALA 196 -0.42835 -184 LYS 194 ALA 196 -1.15529 -185 LYS 194 ILE 197 -0.58176 -186 ALA 195 ILE 197 -1.35827 -187 ALA 195 GLU 198 -0.75629 -188 ALA 196 GLU 198 -1.30816 -189 ALA 196 ALA 199 -0.37818 -190 ILE 197 ALA 199 -0.76304 -191 ILE 197 LYS 200 -0.39693 -192 GLU 198 LYS 200 -1.12482 -193 GLU 198 MET 201 -0.39139 -194 ALA 199 MET 201 -0.89292 -195 ALA 199 GLN 202 -0.45272 -196 LYS 200 GLN 202 -1.82144 -197 LYS 200 GLU 203 -0.57402 -198 MET 201 GLU 203 -1.11481 -199 MET 201 LEU 204 -0.51504 -200 GLN 202 LEU 204 -1.44748 -201 GLN 202 ALA 205 -0.69733 -202 GLU 203 ALA 205 -1.31835 -203 GLU 203 GLN 206 -0.38109 -204 LEU 204 GLN 206 -0.88679 -205 LEU 204 VAL 207 -0.37639 -206 ALA 205 VAL 207 -0.69267 -207 SER 208 LYS 210 -0.92203 -208 SER 208 LEU 211 -0.36747 -209 GLN 209 LEU 211 -0.82851 -210 GLN 209 MET 212 -0.35001 -211 LYS 210 MET 212 -1.21958 -212 LYS 210 GLU 213 -0.46319 -213 LEU 211 GLU 213 -1.18049 -214 LEU 211 ILE 214 -0.61930 -215 MET 212 ILE 214 -1.20811 -216 MET 212 ALA 215 -0.55941 -217 GLU 213 ALA 215 -0.98131 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.60927 - 2 VAL 7 ASN 28 -0.63938 - 3 PRO 9 LYS 27 -0.39514 - 4 LEU 10 ALA 26 -0.44571 - 5 LEU 10 GLY 56 -0.30528 - 6 SER 11 ILE 25 -0.74139 - 7 SER 11 GLN 55 -0.92501 - 8 LEU 12 THR 23 -0.48098 - 9 LEU 12 LEU 54 -0.66128 - 10 GLY 13 THR 22 -0.36410 - 11 GLY 13 VAL 53 -0.54349 - 12 ILE 14 MET 21 -0.39374 - 13 GLU 15 VAL 20 -0.85174 - 14 THR 16 GLY 18 -1.34706 - 15 THR 16 LEU 221 -0.31444 - 16 GLY 19 ARG 60 -0.67544 - 17 VAL 20 LYS 59 -0.43250 - 18 ALA 26 ASN 28 -0.52087 - 19 PRO 32 ILE 91 -0.36377 - 20 THR 33 ASP 90 -0.47608 - 21 LYS 34 PHE 89 -0.46633 - 22 HIS 35 THR 88 -0.46866 - 23 SER 36 VAL 87 -0.42538 - 24 PHE 39 ARG 219 -0.89704 - 25 THR 41 ARG 80 -0.31929 - 26 GLU 43 ASN 45 -0.67180 - 27 GLU 43 PRO 79 -0.57723 - 28 SER 47 GLY 74 -0.35195 - 29 ALA 48 LEU 72 -0.41155 - 30 VAL 49 THR 223 -0.78349 - 31 SER 50 PHE 70 -0.70322 - 32 ILE 51 GLN 69 -0.87667 - 33 HIS 52 GLY 68 -0.64570 - 34 VAL 53 SER 66 -0.94550 - 35 LEU 54 LYS 65 -0.58998 - 36 GLN 55 ASN 64 -0.30809 - 37 ARG 60 ALA 62 -0.95855 - 38 ALA 61 ASP 63 -0.86512 - 39 ILE 85 ALA 101 -0.53631 - 40 PHE 89 HIS 98 -0.43316 - 41 ASP 90 LEU 97 -0.69309 - 42 ILE 91 GLY 95 -0.47831 - 43 ASP 92 ASP 94 -0.94783 - 44 ILE 96 ILE 114 -0.36305 - 45 LEU 97 THR 113 -0.50529 - 46 HIS 98 ILE 112 -0.55690 - 47 VAL 99 LYS 111 -0.48587 - 48 SER 100 GLN 110 -0.50518 - 49 ALA 101 LYS 108 -0.35759 - 50 LYS 102 GLY 107 -0.58852 - 51 ASP 103 ASN 105 -0.67735 - 52 LYS 115 SER 117 -0.85982 - 53 LEU 120 GLU 124 -0.39490 - 54 ASN 121 ASP 123 -1.02100 - 55 ASN 121 GLU 124 -0.52084 - 56 GLU 122 GLU 124 -1.27546 - 57 GLU 122 ILE 125 -0.49701 - 58 ASP 123 ILE 125 -1.12610 - 59 ASP 123 GLN 126 -0.49348 - 60 GLU 124 GLN 126 -1.65449 - 61 GLU 124 LYS 127 -0.66774 - 62 ILE 125 LYS 127 -1.42777 - 63 ILE 125 MET 128 -0.40406 - 64 GLN 126 MET 128 -1.12967 - 65 GLN 126 VAL 129 -0.61125 - 66 LYS 127 VAL 129 -1.57224 - 67 LYS 127 ARG 130 -0.52465 - 68 MET 128 ARG 130 -0.80566 - 69 MET 128 ASP 131 -0.42512 - 70 VAL 129 ASP 131 -1.03117 - 71 ARG 130 ALA 132 -0.58221 - 72 ARG 130 GLU 133 -0.31406 - 73 ASP 131 GLU 133 -1.51555 - 74 ASP 131 ALA 134 -0.45899 - 75 ALA 132 ALA 134 -0.92272 - 76 ALA 132 ASN 135 -0.52096 - 77 GLU 133 ASN 135 -1.19701 - 78 ASN 135 GLU 137 -1.31482 - 79 ASN 135 ALA 138 -0.51851 - 80 ALA 136 ALA 138 -1.11288 - 81 ALA 136 ASP 139 -0.54019 - 82 GLU 137 ASP 139 -1.64852 - 83 GLU 137 ARG 140 -0.60937 - 84 ALA 138 ARG 140 -1.33606 - 85 ALA 138 LYS 141 -0.59925 - 86 ASP 139 LYS 141 -1.15557 - 87 ASP 139 PHE 142 -0.41315 - 88 ARG 140 PHE 142 -0.74362 - 89 ARG 140 GLU 143 -0.47487 - 90 LYS 141 GLU 143 -1.53471 - 91 LYS 141 GLU 144 -0.39937 - 92 PHE 142 GLU 144 -0.80437 - 93 PHE 142 LEU 145 -0.38014 - 94 GLU 143 LEU 145 -1.33073 - 95 GLU 143 VAL 146 -0.39582 - 96 GLU 144 VAL 146 -0.78622 - 97 GLU 144 GLN 147 -0.36982 - 98 LEU 145 GLN 147 -1.11667 - 99 LEU 145 THR 148 -0.41197 -100 VAL 146 THR 148 -0.73071 -101 VAL 146 ARG 149 -0.46399 -102 GLN 147 ARG 149 -1.26678 -103 GLN 147 ASN 150 -0.46784 -104 THR 148 ASN 150 -0.89573 -105 THR 148 GLN 151 -0.33230 -106 ARG 149 GLN 151 -1.33651 -107 ARG 149 GLY 152 -0.48784 -108 ASN 150 GLY 152 -1.13198 -109 ASN 150 ASP 153 -0.36942 -110 GLN 151 ASP 153 -1.16681 -111 GLN 151 HIS 154 -0.56790 -112 GLY 152 HIS 154 -1.81259 -113 GLY 152 LEU 155 -0.75166 -114 ASP 153 LEU 155 -1.24060 -115 ASP 153 LEU 156 -0.53220 -116 HIS 154 LEU 156 -1.05934 -117 HIS 154 HIS 157 -0.53576 -118 LEU 155 HIS 157 -0.96603 -119 LEU 155 SER 158 -0.51015 -120 LEU 156 SER 158 -0.98090 -121 LEU 156 THR 159 -0.51952 -122 HIS 157 THR 159 -1.01379 -123 SER 158 ARG 160 -0.56259 -124 SER 158 LYS 161 -0.37923 -125 THR 159 LYS 161 -1.27486 -126 THR 159 GLN 162 -0.30069 -127 ARG 160 GLN 162 -0.52390 -128 LYS 161 VAL 163 -1.20939 -129 LYS 161 GLU 164 -0.39761 -130 GLN 162 GLU 164 -0.95573 -131 GLN 162 GLU 165 -0.35527 -132 VAL 163 GLU 165 -1.24017 -133 VAL 163 ALA 166 -0.47577 -134 GLU 164 ALA 166 -1.20333 -135 ALA 166 ASP 168 -1.02350 -136 ALA 166 LYS 169 -0.46233 -137 GLY 167 LYS 169 -0.69729 -138 PRO 171 ASP 173 -1.18900 -139 PRO 171 ASP 174 -0.61919 -140 ALA 172 ASP 174 -1.35425 -141 ALA 172 LYS 175 -0.46488 -142 ASP 173 LYS 175 -0.87197 -143 ASP 174 THR 176 -0.80103 -144 LYS 175 ALA 177 -0.80636 -145 LYS 175 ILE 178 -0.40163 -146 THR 176 ILE 178 -1.01040 -147 THR 176 GLU 179 -0.39488 -148 ALA 177 GLU 179 -0.99739 -149 ALA 177 SER 180 -0.53677 -150 ILE 178 SER 180 -1.35680 -151 ILE 178 ALA 181 -0.61935 -152 GLU 179 ALA 181 -1.06656 -153 GLU 179 LEU 182 -0.40538 -154 SER 180 LEU 182 -1.00051 -155 SER 180 THR 183 -0.40771 -156 ALA 181 THR 183 -1.06858 -157 ALA 181 ALA 184 -0.46947 -158 LEU 182 ALA 184 -1.14200 -159 LEU 182 LEU 185 -0.50207 -160 THR 183 LEU 185 -1.17139 -161 THR 183 GLU 186 -0.43402 -162 ALA 184 GLU 186 -1.06735 -163 ALA 184 THR 187 -0.55446 -164 LEU 185 THR 187 -1.32757 -165 LEU 185 ALA 188 -0.53950 -166 GLU 186 ALA 188 -1.06058 -167 GLU 186 LEU 189 -0.35107 -168 THR 187 LEU 189 -1.07286 -169 ALA 188 LYS 190 -0.70103 -170 ASP 193 ALA 195 -1.09015 -171 ASP 193 ALA 196 -0.42835 -172 LYS 194 ALA 196 -1.15529 -173 LYS 194 ILE 197 -0.58176 -174 ALA 195 ILE 197 -1.35827 -175 ALA 195 GLU 198 -0.75629 -176 ALA 196 GLU 198 -1.30816 -177 ALA 196 ALA 199 -0.37818 -178 ILE 197 ALA 199 -0.76304 -179 ILE 197 LYS 200 -0.39693 -180 GLU 198 LYS 200 -1.12482 -181 GLU 198 MET 201 -0.39139 -182 ALA 199 MET 201 -0.89292 -183 ALA 199 GLN 202 -0.45272 -184 LYS 200 GLN 202 -1.82144 -185 LYS 200 GLU 203 -0.57402 -186 MET 201 GLU 203 -1.11481 -187 MET 201 LEU 204 -0.51504 -188 GLN 202 LEU 204 -1.44748 -189 GLN 202 ALA 205 -0.69733 -190 GLU 203 ALA 205 -1.31835 -191 GLU 203 GLN 206 -0.38109 -192 LEU 204 GLN 206 -0.88679 -193 LEU 204 VAL 207 -0.37639 -194 ALA 205 VAL 207 -0.69267 -195 SER 208 LYS 210 -0.92203 -196 SER 208 LEU 211 -0.36747 -197 GLN 209 LEU 211 -0.82851 -198 GLN 209 MET 212 -0.35001 -199 LYS 210 MET 212 -1.21958 -200 LYS 210 GLU 213 -0.46319 -201 LEU 211 GLU 213 -1.18049 -202 LEU 211 ILE 214 -0.61930 -203 MET 212 ILE 214 -1.20811 -204 MET 212 ALA 215 -0.55941 -205 GLU 213 ALA 215 -0.98131 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.361495126270331 1 - roznica 0.362172627101028 1 - roznica 0.362864418461806 1 - roznica 0.363569700170094 1 - roznica 0.364287661782584 1 - roznica 0.365017486400818 1 - roznica 0.365758354029567 1 - roznica 0.366509444460384 1 - roznica 0.367269939658183 1 - roznica 0.368039025611109 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 ASN 45 PRO 77 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 GLY 95 LYS 115 -163 ILE 96 THR 113 -164 ILE 96 ILE 114 -165 ILE 96 LYS 115 -166 LEU 97 ILE 112 -167 LEU 97 THR 113 -168 HIS 98 LYS 111 -169 HIS 98 ILE 112 -170 HIS 98 THR 113 -171 VAL 99 GLN 110 -172 VAL 99 LYS 111 -173 SER 100 GLU 109 -174 SER 100 GLN 110 -175 ALA 101 LYS 108 -176 ALA 101 GLU 109 -177 LYS 102 LYS 104 -178 LYS 102 ASN 105 -179 LYS 102 SER 106 -180 LYS 102 GLY 107 -181 LYS 102 LYS 108 -182 ASP 103 ASN 105 -183 ASP 103 SER 106 -184 LYS 104 SER 106 -185 ASN 105 GLY 107 -186 ILE 114 ALA 116 -187 ILE 114 SER 117 -188 LYS 115 SER 117 -189 ALA 116 SER 118 -190 LEU 120 GLU 122 -191 LEU 120 ASP 123 -192 LEU 120 GLU 124 -193 ASN 121 ASP 123 -194 ASN 121 GLU 124 -195 ASN 121 ILE 125 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 ASP 123 ILE 125 -199 ASP 123 GLN 126 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 GLU 137 LYS 141 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 173 -300 LEU 170 ASP 174 -301 PRO 171 ASP 173 -302 PRO 171 ASP 174 -303 PRO 171 LYS 175 -304 ALA 172 ASP 174 -305 ALA 172 LYS 175 -306 ASP 173 LYS 175 -307 ASP 173 THR 176 -308 ASP 174 THR 176 -309 ASP 174 ALA 177 -310 LYS 175 ALA 177 -311 LYS 175 ILE 178 -312 THR 176 ILE 178 -313 THR 176 GLU 179 -314 ALA 177 GLU 179 -315 ALA 177 SER 180 -316 ALA 177 ALA 181 -317 ILE 178 SER 180 -318 ILE 178 ALA 181 -319 ILE 178 LEU 182 -320 GLU 179 ALA 181 -321 GLU 179 LEU 182 -322 SER 180 LEU 182 -323 SER 180 THR 183 -324 ALA 181 THR 183 -325 ALA 181 ALA 184 -326 LEU 182 ALA 184 -327 LEU 182 LEU 185 -328 THR 183 LEU 185 -329 THR 183 GLU 186 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ILE 197 ALA 199 -354 ILE 197 LYS 200 -355 GLU 198 LYS 200 -356 GLU 198 MET 201 -357 ALA 199 MET 201 -358 ALA 199 GLN 202 -359 LYS 200 GLN 202 -360 LYS 200 GLU 203 -361 MET 201 GLU 203 -362 MET 201 LEU 204 -363 MET 201 ALA 205 -364 GLN 202 LEU 204 -365 GLN 202 ALA 205 -366 GLU 203 ALA 205 -367 GLU 203 GLN 206 -368 LEU 204 GLN 206 -369 LEU 204 VAL 207 -370 ALA 205 VAL 207 -371 ALA 205 SER 208 -372 GLN 206 SER 208 -373 VAL 207 GLN 209 -374 SER 208 LYS 210 -375 SER 208 LEU 211 -376 GLN 209 LEU 211 -377 GLN 209 MET 212 -378 LYS 210 MET 212 -379 LYS 210 GLU 213 -380 LYS 210 ILE 214 -381 LEU 211 GLU 213 -382 LEU 211 ILE 214 -383 LEU 211 ALA 215 -384 MET 212 ILE 214 -385 MET 212 ALA 215 -386 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -210.538161834506 - VDW energy between peptide-group centers: -392.837348899092 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.60935 - 2 VAL 7 ASN 28 -0.62992 - 3 VAL 7 THR 29 -0.61179 - 4 THR 8 LYS 27 -0.30486 - 5 PRO 9 LYS 27 -0.39166 - 6 LEU 10 ALA 26 -0.44983 - 7 LEU 10 GLN 55 -0.49636 - 8 LEU 10 GLY 56 -0.30315 - 9 SER 11 ILE 25 -0.74390 - 10 SER 11 GLN 55 -0.92278 - 11 LEU 12 THR 23 -0.48140 - 12 LEU 12 LEU 24 -0.37594 - 13 LEU 12 LEU 54 -0.66124 - 14 GLY 13 THR 22 -0.37058 - 15 GLY 13 VAL 53 -0.54157 - 16 ILE 14 MET 21 -0.39885 - 17 GLU 15 GLY 19 -0.48427 - 18 GLU 15 VAL 20 -0.83144 - 19 THR 16 GLY 18 -1.35093 - 20 THR 16 LEU 221 -0.31531 - 21 GLY 19 ARG 60 -0.68024 - 22 VAL 20 LYS 59 -0.43873 - 23 VAL 20 ARG 60 -0.62886 - 24 ALA 26 ASN 28 -0.52691 - 25 PRO 32 ILE 91 -0.36010 - 26 THR 33 ASP 90 -0.47371 - 27 LYS 34 THR 88 -0.33163 - 28 LYS 34 PHE 89 -0.46081 - 29 HIS 35 THR 88 -0.46297 - 30 SER 36 VAL 87 -0.42670 - 31 PHE 39 ARG 219 -0.89684 - 32 THR 41 ARG 80 -0.31926 - 33 GLU 43 ASN 45 -0.65358 - 34 GLU 43 PRO 79 -0.63692 - 35 SER 47 ASP 73 -0.32032 - 36 SER 47 GLY 74 -0.35955 - 37 ALA 48 LEU 72 -0.41413 - 38 VAL 49 THR 223 -0.78856 - 39 SER 50 PHE 70 -0.69291 - 40 ILE 51 GLN 69 -0.86745 - 41 HIS 52 GLY 68 -0.64747 - 42 VAL 53 SER 66 -0.94241 - 43 LEU 54 ASN 64 -0.34703 - 44 LEU 54 LYS 65 -0.58835 - 45 GLN 55 ASN 64 -0.31018 - 46 ARG 60 ALA 62 -0.95441 - 47 ALA 61 ASP 63 -0.86005 - 48 ILE 85 ALA 101 -0.52775 - 49 ILE 85 LYS 102 -0.32294 - 50 PHE 89 HIS 98 -0.43679 - 51 ASP 90 LEU 97 -0.69496 - 52 ILE 91 GLY 95 -0.47998 - 53 ILE 91 ILE 96 -0.42961 - 54 ASP 92 ASP 94 -0.94789 - 55 ILE 96 ILE 114 -0.36142 - 56 LEU 97 THR 113 -0.50427 - 57 HIS 98 ILE 112 -0.55744 - 58 VAL 99 LYS 111 -0.48660 - 59 SER 100 GLU 109 -0.41439 - 60 SER 100 GLN 110 -0.50872 - 61 ALA 101 LYS 108 -0.35314 - 62 LYS 102 GLY 107 -0.58043 - 63 ASP 103 ASN 105 -0.68079 - 64 LYS 115 SER 117 -0.86327 - 65 LEU 120 GLU 124 -0.40733 - 66 ASN 121 ASP 123 -1.04787 - 67 ASN 121 GLU 124 -0.56280 - 68 GLU 122 GLU 124 -1.39484 - 69 GLU 122 ILE 125 -0.50903 - 70 ASP 123 ILE 125 -1.07522 - 71 ASP 123 GLN 126 -0.47444 - 72 GLU 124 GLN 126 -1.58401 - 73 GLU 124 LYS 127 -0.66395 - 74 ILE 125 LYS 127 -1.49874 - 75 ILE 125 MET 128 -0.41156 - 76 GLN 126 MET 128 -1.18975 - 77 GLN 126 VAL 129 -0.63142 - 78 LYS 127 VAL 129 -1.56281 - 79 LYS 127 ARG 130 -0.51371 - 80 MET 128 ARG 130 -0.78473 - 81 MET 128 ASP 131 -0.42037 - 82 VAL 129 ASP 131 -1.05383 - 83 ARG 130 ALA 132 -0.55557 - 84 ASP 131 GLU 133 -1.47312 - 85 ASP 131 ALA 134 -0.45065 - 86 ALA 132 ALA 134 -0.91015 - 87 ALA 132 ASN 135 -0.55223 - 88 GLU 133 ASN 135 -1.33246 - 89 ASN 135 GLU 137 -1.26383 - 90 ASN 135 ALA 138 -0.50559 - 91 ALA 136 ALA 138 -1.11531 - 92 ALA 136 ASP 139 -0.54919 - 93 GLU 137 ASP 139 -1.75140 - 94 GLU 137 ARG 140 -0.63469 - 95 ALA 138 ARG 140 -1.31334 - 96 ALA 138 LYS 141 -0.60306 - 97 ASP 139 LYS 141 -1.15782 - 98 ASP 139 PHE 142 -0.39318 - 99 ARG 140 PHE 142 -0.70836 -100 ARG 140 GLU 143 -0.46435 -101 LYS 141 GLU 143 -1.52650 -102 LYS 141 GLU 144 -0.40086 -103 PHE 142 GLU 144 -0.82101 -104 PHE 142 LEU 145 -0.38842 -105 GLU 143 LEU 145 -1.40716 -106 GLU 143 VAL 146 -0.40509 -107 GLU 144 VAL 146 -0.76890 -108 GLU 144 GLN 147 -0.37128 -109 LEU 145 GLN 147 -1.13747 -110 LEU 145 THR 148 -0.40230 -111 VAL 146 THR 148 -0.71236 -112 VAL 146 ARG 149 -0.45318 -113 GLN 147 ARG 149 -1.24923 -114 GLN 147 ASN 150 -0.46317 -115 THR 148 ASN 150 -0.89677 -116 THR 148 GLN 151 -0.33156 -117 ARG 149 GLN 151 -1.40087 -118 ARG 149 GLY 152 -0.50343 -119 ASN 150 GLY 152 -1.13610 -120 ASN 150 ASP 153 -0.36640 -121 GLN 151 ASP 153 -1.14771 -122 GLN 151 HIS 154 -0.56490 -123 GLY 152 HIS 154 -1.80986 -124 GLY 152 LEU 155 -0.75424 -125 ASP 153 LEU 155 -1.25159 -126 ASP 153 LEU 156 -0.53397 -127 HIS 154 LEU 156 -1.05153 -128 HIS 154 HIS 157 -0.53209 -129 LEU 155 HIS 157 -0.95866 -130 LEU 155 SER 158 -0.50808 -131 LEU 156 SER 158 -0.98762 -132 LEU 156 THR 159 -0.53390 -133 HIS 157 THR 159 -1.02236 -134 SER 158 ARG 160 -0.52949 -135 SER 158 LYS 161 -0.36155 -136 THR 159 LYS 161 -1.25740 -137 THR 159 GLN 162 -0.30146 -138 ARG 160 GLN 162 -0.52790 -139 LYS 161 VAL 163 -1.26400 -140 LYS 161 GLU 164 -0.40131 -141 GLN 162 GLU 164 -0.91818 -142 GLN 162 GLU 165 -0.34357 -143 VAL 163 GLU 165 -1.21233 -144 VAL 163 ALA 166 -0.47581 -145 GLU 164 ALA 166 -1.27230 -146 ALA 166 ASP 168 -1.02616 -147 ALA 166 LYS 169 -0.46475 -148 GLY 167 LYS 169 -0.70234 -149 PRO 171 ASP 173 -1.20728 -150 PRO 171 ASP 174 -0.62241 -151 ALA 172 ASP 174 -1.34024 -152 ALA 172 LYS 175 -0.45945 -153 ASP 173 LYS 175 -0.86412 -154 ASP 174 THR 176 -0.80523 -155 LYS 175 ALA 177 -0.80363 -156 LYS 175 ILE 178 -0.40185 -157 THR 176 ILE 178 -1.00840 -158 THR 176 GLU 179 -0.39825 -159 ALA 177 GLU 179 -0.99927 -160 ALA 177 SER 180 -0.53938 -161 ILE 178 SER 180 -1.36550 -162 ILE 178 ALA 181 -0.61959 -163 GLU 179 ALA 181 -1.05290 -164 GLU 179 LEU 182 -0.40193 -165 SER 180 LEU 182 -1.00263 -166 SER 180 THR 183 -0.40647 -167 ALA 181 THR 183 -1.07365 -168 ALA 181 ALA 184 -0.47181 -169 LEU 182 ALA 184 -1.14118 -170 LEU 182 LEU 185 -0.50384 -171 THR 183 LEU 185 -1.18277 -172 THR 183 GLU 186 -0.43823 -173 ALA 184 GLU 186 -1.07172 -174 ALA 184 THR 187 -0.55242 -175 LEU 185 THR 187 -1.31304 -176 LEU 185 ALA 188 -0.53836 -177 GLU 186 ALA 188 -1.06223 -178 GLU 186 LEU 189 -0.35187 -179 THR 187 LEU 189 -1.07791 -180 ALA 188 LYS 190 -0.70804 -181 ASP 193 ALA 195 -1.09262 -182 ASP 193 ALA 196 -0.42575 -183 LYS 194 ALA 196 -1.13560 -184 LYS 194 ILE 197 -0.58025 -185 ALA 195 ILE 197 -1.36026 -186 ALA 195 GLU 198 -0.76359 -187 ALA 196 GLU 198 -1.31868 -188 ALA 196 ALA 199 -0.37992 -189 ILE 197 ALA 199 -0.75834 -190 ILE 197 LYS 200 -0.39299 -191 GLU 198 LYS 200 -1.09970 -192 GLU 198 MET 201 -0.38536 -193 ALA 199 MET 201 -0.89057 -194 ALA 199 GLN 202 -0.45162 -195 LYS 200 GLN 202 -1.82784 -196 LYS 200 GLU 203 -0.57874 -197 MET 201 GLU 203 -1.12222 -198 MET 201 LEU 204 -0.51498 -199 GLN 202 LEU 204 -1.44164 -200 GLN 202 ALA 205 -0.69801 -201 GLU 203 ALA 205 -1.32714 -202 GLU 203 GLN 206 -0.38159 -203 LEU 204 GLN 206 -0.89061 -204 LEU 204 VAL 207 -0.37520 -205 ALA 205 VAL 207 -0.68652 -206 SER 208 LYS 210 -0.92884 -207 SER 208 LEU 211 -0.36755 -208 GLN 209 LEU 211 -0.82611 -209 GLN 209 MET 212 -0.34873 -210 LYS 210 MET 212 -1.22210 -211 LYS 210 GLU 213 -0.46519 -212 LEU 211 GLU 213 -1.19517 -213 LEU 211 ILE 214 -0.63092 -214 MET 212 ILE 214 -1.22811 -215 MET 212 ALA 215 -0.56279 -216 GLU 213 ALA 215 -0.97241 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.60935 - 2 VAL 7 ASN 28 -0.62992 - 3 PRO 9 LYS 27 -0.39166 - 4 LEU 10 ALA 26 -0.44983 - 5 LEU 10 GLY 56 -0.30315 - 6 SER 11 ILE 25 -0.74390 - 7 SER 11 GLN 55 -0.92278 - 8 LEU 12 THR 23 -0.48140 - 9 LEU 12 LEU 54 -0.66124 - 10 GLY 13 THR 22 -0.37058 - 11 GLY 13 VAL 53 -0.54157 - 12 ILE 14 MET 21 -0.39885 - 13 GLU 15 VAL 20 -0.83144 - 14 THR 16 GLY 18 -1.35093 - 15 THR 16 LEU 221 -0.31531 - 16 GLY 19 ARG 60 -0.68024 - 17 VAL 20 LYS 59 -0.43873 - 18 ALA 26 ASN 28 -0.52691 - 19 PRO 32 ILE 91 -0.36010 - 20 THR 33 ASP 90 -0.47371 - 21 LYS 34 PHE 89 -0.46081 - 22 HIS 35 THR 88 -0.46297 - 23 SER 36 VAL 87 -0.42670 - 24 PHE 39 ARG 219 -0.89684 - 25 THR 41 ARG 80 -0.31926 - 26 GLU 43 ASN 45 -0.65358 - 27 GLU 43 PRO 79 -0.63692 - 28 SER 47 GLY 74 -0.35955 - 29 ALA 48 LEU 72 -0.41413 - 30 VAL 49 THR 223 -0.78856 - 31 SER 50 PHE 70 -0.69291 - 32 ILE 51 GLN 69 -0.86745 - 33 HIS 52 GLY 68 -0.64747 - 34 VAL 53 SER 66 -0.94241 - 35 LEU 54 LYS 65 -0.58835 - 36 GLN 55 ASN 64 -0.31018 - 37 ARG 60 ALA 62 -0.95441 - 38 ALA 61 ASP 63 -0.86005 - 39 ILE 85 ALA 101 -0.52775 - 40 PHE 89 HIS 98 -0.43679 - 41 ASP 90 LEU 97 -0.69496 - 42 ILE 91 GLY 95 -0.47998 - 43 ASP 92 ASP 94 -0.94789 - 44 ILE 96 ILE 114 -0.36142 - 45 LEU 97 THR 113 -0.50427 - 46 HIS 98 ILE 112 -0.55744 - 47 VAL 99 LYS 111 -0.48660 - 48 SER 100 GLN 110 -0.50872 - 49 ALA 101 LYS 108 -0.35314 - 50 LYS 102 GLY 107 -0.58043 - 51 ASP 103 ASN 105 -0.68079 - 52 LYS 115 SER 117 -0.86327 - 53 LEU 120 GLU 124 -0.40733 - 54 ASN 121 ASP 123 -1.04787 - 55 ASN 121 GLU 124 -0.56280 - 56 GLU 122 GLU 124 -1.39484 - 57 GLU 122 ILE 125 -0.50903 - 58 ASP 123 ILE 125 -1.07522 - 59 ASP 123 GLN 126 -0.47444 - 60 GLU 124 GLN 126 -1.58401 - 61 GLU 124 LYS 127 -0.66395 - 62 ILE 125 LYS 127 -1.49874 - 63 ILE 125 MET 128 -0.41156 - 64 GLN 126 MET 128 -1.18975 - 65 GLN 126 VAL 129 -0.63142 - 66 LYS 127 VAL 129 -1.56281 - 67 LYS 127 ARG 130 -0.51371 - 68 MET 128 ARG 130 -0.78473 - 69 MET 128 ASP 131 -0.42037 - 70 VAL 129 ASP 131 -1.05383 - 71 ARG 130 ALA 132 -0.55557 - 72 ASP 131 GLU 133 -1.47312 - 73 ASP 131 ALA 134 -0.45065 - 74 ALA 132 ALA 134 -0.91015 - 75 ALA 132 ASN 135 -0.55223 - 76 GLU 133 ASN 135 -1.33246 - 77 ASN 135 GLU 137 -1.26383 - 78 ASN 135 ALA 138 -0.50559 - 79 ALA 136 ALA 138 -1.11531 - 80 ALA 136 ASP 139 -0.54919 - 81 GLU 137 ASP 139 -1.75140 - 82 GLU 137 ARG 140 -0.63469 - 83 ALA 138 ARG 140 -1.31334 - 84 ALA 138 LYS 141 -0.60306 - 85 ASP 139 LYS 141 -1.15782 - 86 ASP 139 PHE 142 -0.39318 - 87 ARG 140 PHE 142 -0.70836 - 88 ARG 140 GLU 143 -0.46435 - 89 LYS 141 GLU 143 -1.52650 - 90 LYS 141 GLU 144 -0.40086 - 91 PHE 142 GLU 144 -0.82101 - 92 PHE 142 LEU 145 -0.38842 - 93 GLU 143 LEU 145 -1.40716 - 94 GLU 143 VAL 146 -0.40509 - 95 GLU 144 VAL 146 -0.76890 - 96 GLU 144 GLN 147 -0.37128 - 97 LEU 145 GLN 147 -1.13747 - 98 LEU 145 THR 148 -0.40230 - 99 VAL 146 THR 148 -0.71236 -100 VAL 146 ARG 149 -0.45318 -101 GLN 147 ARG 149 -1.24923 -102 GLN 147 ASN 150 -0.46317 -103 THR 148 ASN 150 -0.89677 -104 THR 148 GLN 151 -0.33156 -105 ARG 149 GLN 151 -1.40087 -106 ARG 149 GLY 152 -0.50343 -107 ASN 150 GLY 152 -1.13610 -108 ASN 150 ASP 153 -0.36640 -109 GLN 151 ASP 153 -1.14771 -110 GLN 151 HIS 154 -0.56490 -111 GLY 152 HIS 154 -1.80986 -112 GLY 152 LEU 155 -0.75424 -113 ASP 153 LEU 155 -1.25159 -114 ASP 153 LEU 156 -0.53397 -115 HIS 154 LEU 156 -1.05153 -116 HIS 154 HIS 157 -0.53209 -117 LEU 155 HIS 157 -0.95866 -118 LEU 155 SER 158 -0.50808 -119 LEU 156 SER 158 -0.98762 -120 LEU 156 THR 159 -0.53390 -121 HIS 157 THR 159 -1.02236 -122 SER 158 ARG 160 -0.52949 -123 SER 158 LYS 161 -0.36155 -124 THR 159 LYS 161 -1.25740 -125 THR 159 GLN 162 -0.30146 -126 ARG 160 GLN 162 -0.52790 -127 LYS 161 VAL 163 -1.26400 -128 LYS 161 GLU 164 -0.40131 -129 GLN 162 GLU 164 -0.91818 -130 GLN 162 GLU 165 -0.34357 -131 VAL 163 GLU 165 -1.21233 -132 VAL 163 ALA 166 -0.47581 -133 GLU 164 ALA 166 -1.27230 -134 ALA 166 ASP 168 -1.02616 -135 ALA 166 LYS 169 -0.46475 -136 GLY 167 LYS 169 -0.70234 -137 PRO 171 ASP 173 -1.20728 -138 PRO 171 ASP 174 -0.62241 -139 ALA 172 ASP 174 -1.34024 -140 ALA 172 LYS 175 -0.45945 -141 ASP 173 LYS 175 -0.86412 -142 ASP 174 THR 176 -0.80523 -143 LYS 175 ALA 177 -0.80363 -144 LYS 175 ILE 178 -0.40185 -145 THR 176 ILE 178 -1.00840 -146 THR 176 GLU 179 -0.39825 -147 ALA 177 GLU 179 -0.99927 -148 ALA 177 SER 180 -0.53938 -149 ILE 178 SER 180 -1.36550 -150 ILE 178 ALA 181 -0.61959 -151 GLU 179 ALA 181 -1.05290 -152 GLU 179 LEU 182 -0.40193 -153 SER 180 LEU 182 -1.00263 -154 SER 180 THR 183 -0.40647 -155 ALA 181 THR 183 -1.07365 -156 ALA 181 ALA 184 -0.47181 -157 LEU 182 ALA 184 -1.14118 -158 LEU 182 LEU 185 -0.50384 -159 THR 183 LEU 185 -1.18277 -160 THR 183 GLU 186 -0.43823 -161 ALA 184 GLU 186 -1.07172 -162 ALA 184 THR 187 -0.55242 -163 LEU 185 THR 187 -1.31304 -164 LEU 185 ALA 188 -0.53836 -165 GLU 186 ALA 188 -1.06223 -166 GLU 186 LEU 189 -0.35187 -167 THR 187 LEU 189 -1.07791 -168 ALA 188 LYS 190 -0.70804 -169 ASP 193 ALA 195 -1.09262 -170 ASP 193 ALA 196 -0.42575 -171 LYS 194 ALA 196 -1.13560 -172 LYS 194 ILE 197 -0.58025 -173 ALA 195 ILE 197 -1.36026 -174 ALA 195 GLU 198 -0.76359 -175 ALA 196 GLU 198 -1.31868 -176 ALA 196 ALA 199 -0.37992 -177 ILE 197 ALA 199 -0.75834 -178 ILE 197 LYS 200 -0.39299 -179 GLU 198 LYS 200 -1.09970 -180 GLU 198 MET 201 -0.38536 -181 ALA 199 MET 201 -0.89057 -182 ALA 199 GLN 202 -0.45162 -183 LYS 200 GLN 202 -1.82784 -184 LYS 200 GLU 203 -0.57874 -185 MET 201 GLU 203 -1.12222 -186 MET 201 LEU 204 -0.51498 -187 GLN 202 LEU 204 -1.44164 -188 GLN 202 ALA 205 -0.69801 -189 GLU 203 ALA 205 -1.32714 -190 GLU 203 GLN 206 -0.38159 -191 LEU 204 GLN 206 -0.89061 -192 LEU 204 VAL 207 -0.37520 -193 ALA 205 VAL 207 -0.68652 -194 SER 208 LYS 210 -0.92884 -195 SER 208 LEU 211 -0.36755 -196 GLN 209 LEU 211 -0.82611 -197 GLN 209 MET 212 -0.34873 -198 LYS 210 MET 212 -1.22210 -199 LYS 210 GLU 213 -0.46519 -200 LEU 211 GLU 213 -1.19517 -201 LEU 211 ILE 214 -0.63092 -202 MET 212 ILE 214 -1.22811 -203 MET 212 ALA 215 -0.56279 -204 GLU 213 ALA 215 -0.97241 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.368815841106555 1 - roznica 0.369599636554129 1 - roznica 0.370389615931642 1 - roznica 0.371184989398525 1 - roznica 0.371984972595258 1 - roznica 0.372788785500586 1 - roznica 0.373595650906482 1 - roznica 0.374404792554464 1 - roznica 0.375215432995156 1 - roznica 0.376026791250238 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 PRO 79 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 ASN 45 PRO 77 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 SER 106 -180 LYS 102 GLY 107 -181 LYS 102 LYS 108 -182 ASP 103 ASN 105 -183 ASP 103 SER 106 -184 LYS 104 SER 106 -185 ASN 105 GLY 107 -186 ILE 114 ALA 116 -187 ILE 114 SER 117 -188 LYS 115 SER 117 -189 ALA 116 SER 118 -190 LEU 120 GLU 122 -191 LEU 120 ASP 123 -192 LEU 120 GLU 124 -193 ASN 121 ASP 123 -194 ASN 121 GLU 124 -195 ASN 121 ILE 125 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 ASP 123 ILE 125 -199 ASP 123 GLN 126 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 GLU 137 LYS 141 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 173 -300 LEU 170 ASP 174 -301 PRO 171 ASP 173 -302 PRO 171 ASP 174 -303 PRO 171 LYS 175 -304 ALA 172 ASP 174 -305 ALA 172 LYS 175 -306 ASP 173 LYS 175 -307 ASP 173 THR 176 -308 ASP 174 THR 176 -309 ASP 174 ALA 177 -310 LYS 175 ALA 177 -311 LYS 175 ILE 178 -312 THR 176 ILE 178 -313 THR 176 GLU 179 -314 ALA 177 GLU 179 -315 ALA 177 SER 180 -316 ALA 177 ALA 181 -317 ILE 178 SER 180 -318 ILE 178 ALA 181 -319 ILE 178 LEU 182 -320 GLU 179 ALA 181 -321 GLU 179 LEU 182 -322 SER 180 LEU 182 -323 SER 180 THR 183 -324 ALA 181 THR 183 -325 ALA 181 ALA 184 -326 LEU 182 ALA 184 -327 LEU 182 LEU 185 -328 THR 183 LEU 185 -329 THR 183 GLU 186 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ILE 197 ALA 199 -354 ILE 197 LYS 200 -355 GLU 198 LYS 200 -356 GLU 198 MET 201 -357 ALA 199 MET 201 -358 ALA 199 GLN 202 -359 LYS 200 GLN 202 -360 LYS 200 GLU 203 -361 LYS 200 LEU 204 -362 MET 201 GLU 203 -363 MET 201 LEU 204 -364 MET 201 ALA 205 -365 GLN 202 LEU 204 -366 GLN 202 ALA 205 -367 GLU 203 ALA 205 -368 GLU 203 GLN 206 -369 LEU 204 GLN 206 -370 LEU 204 VAL 207 -371 ALA 205 VAL 207 -372 ALA 205 SER 208 -373 GLN 206 SER 208 -374 VAL 207 GLN 209 -375 SER 208 LYS 210 -376 SER 208 LEU 211 -377 GLN 209 LEU 211 -378 GLN 209 MET 212 -379 LYS 210 MET 212 -380 LYS 210 GLU 213 -381 LYS 210 ILE 214 -382 LEU 211 GLU 213 -383 LEU 211 ILE 214 -384 LEU 211 ALA 215 -385 MET 212 ILE 214 -386 MET 212 ALA 215 -387 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -210.921473690899 - VDW energy between peptide-group centers: -390.929857405779 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.60634 - 2 VAL 7 ASN 28 -0.62167 - 3 VAL 7 THR 29 -0.60620 - 4 THR 8 LYS 27 -0.30033 - 5 PRO 9 LYS 27 -0.38857 - 6 LEU 10 ALA 26 -0.45403 - 7 LEU 10 GLN 55 -0.49309 - 8 LEU 10 GLY 56 -0.30094 - 9 SER 11 ILE 25 -0.74407 - 10 SER 11 GLN 55 -0.92240 - 11 LEU 12 THR 23 -0.48130 - 12 LEU 12 LEU 24 -0.37518 - 13 LEU 12 LEU 54 -0.66021 - 14 GLY 13 MET 21 -0.30092 - 15 GLY 13 THR 22 -0.37888 - 16 GLY 13 VAL 53 -0.54179 - 17 ILE 14 MET 21 -0.40431 - 18 GLU 15 GLY 19 -0.48384 - 19 GLU 15 VAL 20 -0.81272 - 20 THR 16 GLY 18 -1.34706 - 21 THR 16 LEU 221 -0.31756 - 22 GLY 19 ARG 60 -0.68174 - 23 VAL 20 LYS 59 -0.44454 - 24 VAL 20 ARG 60 -0.62880 - 25 ALA 26 ASN 28 -0.53072 - 26 PRO 32 ILE 91 -0.35625 - 27 THR 33 ASP 90 -0.47081 - 28 LYS 34 THR 88 -0.32778 - 29 LYS 34 PHE 89 -0.45516 - 30 HIS 35 THR 88 -0.45704 - 31 SER 36 VAL 87 -0.42910 - 32 PHE 39 ARG 219 -0.89632 - 33 THR 41 ARG 80 -0.31893 - 34 ALA 42 ARG 80 -0.30282 - 35 GLU 43 ASN 45 -0.64078 - 36 GLU 43 PRO 79 -0.70082 - 37 SER 47 ASP 73 -0.31929 - 38 SER 47 GLY 74 -0.36633 - 39 ALA 48 LEU 72 -0.41763 - 40 VAL 49 THR 223 -0.79362 - 41 SER 50 PHE 70 -0.68370 - 42 ILE 51 GLN 69 -0.85931 - 43 HIS 52 GLY 68 -0.64738 - 44 VAL 53 SER 66 -0.93714 - 45 LEU 54 ASN 64 -0.34412 - 46 LEU 54 LYS 65 -0.58529 - 47 GLN 55 ASN 64 -0.31208 - 48 ARG 60 ALA 62 -0.95114 - 49 ALA 61 ASP 63 -0.85451 - 50 ILE 85 ALA 101 -0.52090 - 51 ILE 85 LYS 102 -0.32506 - 52 PHE 89 HIS 98 -0.43859 - 53 ASP 90 LEU 97 -0.69718 - 54 ILE 91 GLY 95 -0.48256 - 55 ILE 91 ILE 96 -0.42953 - 56 ASP 92 ASP 94 -0.94936 - 57 ILE 96 ILE 114 -0.35908 - 58 LEU 97 THR 113 -0.50473 - 59 HIS 98 ILE 112 -0.55604 - 60 VAL 99 LYS 111 -0.48799 - 61 SER 100 GLU 109 -0.41805 - 62 SER 100 GLN 110 -0.51209 - 63 ALA 101 LYS 108 -0.34891 - 64 ALA 101 GLU 109 -0.30101 - 65 LYS 102 GLY 107 -0.57240 - 66 ASP 103 ASN 105 -0.68878 - 67 LYS 115 SER 117 -0.87014 - 68 LEU 120 GLU 124 -0.42103 - 69 ASN 121 ASP 123 -1.07062 - 70 ASN 121 GLU 124 -0.60852 - 71 GLU 122 GLU 124 -1.52275 - 72 GLU 122 ILE 125 -0.52121 - 73 ASP 123 ILE 125 -1.02874 - 74 ASP 123 GLN 126 -0.45486 - 75 GLU 124 GLN 126 -1.49672 - 76 GLU 124 LYS 127 -0.66123 - 77 ILE 125 LYS 127 -1.57437 - 78 ILE 125 MET 128 -0.41802 - 79 GLN 126 MET 128 -1.24755 - 80 GLN 126 VAL 129 -0.65014 - 81 LYS 127 VAL 129 -1.51874 - 82 LYS 127 ARG 130 -0.49939 - 83 MET 128 ARG 130 -0.76256 - 84 MET 128 ASP 131 -0.41701 - 85 VAL 129 ASP 131 -1.07481 - 86 ARG 130 ALA 132 -0.52968 - 87 ASP 131 GLU 133 -1.40460 - 88 ASP 131 ALA 134 -0.43900 - 89 ALA 132 ALA 134 -0.89176 - 90 ALA 132 ASN 135 -0.58821 - 91 GLU 133 ASN 135 -1.49908 - 92 ASN 135 GLU 137 -1.19972 - 93 ASN 135 ALA 138 -0.49050 - 94 ALA 136 ALA 138 -1.11220 - 95 ALA 136 ASP 139 -0.55748 - 96 GLU 137 ASP 139 -1.87022 - 97 GLU 137 ARG 140 -0.66197 - 98 ALA 138 ARG 140 -1.29010 - 99 ALA 138 LYS 141 -0.60808 -100 ASP 139 LYS 141 -1.16123 -101 ASP 139 PHE 142 -0.37485 -102 ARG 140 PHE 142 -0.67736 -103 ARG 140 GLU 143 -0.45296 -104 LYS 141 GLU 143 -1.50664 -105 LYS 141 GLU 144 -0.40214 -106 PHE 142 GLU 144 -0.83593 -107 PHE 142 LEU 145 -0.39609 -108 GLU 143 LEU 145 -1.49757 -109 GLU 143 VAL 146 -0.41492 -110 GLU 144 VAL 146 -0.75056 -111 GLU 144 GLN 147 -0.37275 -112 LEU 145 GLN 147 -1.15885 -113 LEU 145 THR 148 -0.39227 -114 VAL 146 THR 148 -0.69762 -115 VAL 146 ARG 149 -0.44188 -116 GLN 147 ARG 149 -1.21731 -117 GLN 147 ASN 150 -0.45679 -118 THR 148 ASN 150 -0.89688 -119 THR 148 GLN 151 -0.33033 -120 ARG 149 GLN 151 -1.47562 -121 ARG 149 GLY 152 -0.52086 -122 ASN 150 GLY 152 -1.13811 -123 ASN 150 ASP 153 -0.36293 -124 GLN 151 ASP 153 -1.12947 -125 GLN 151 HIS 154 -0.56140 -126 GLY 152 HIS 154 -1.81283 -127 GLY 152 LEU 155 -0.75657 -128 ASP 153 LEU 155 -1.26079 -129 ASP 153 LEU 156 -0.53613 -130 HIS 154 LEU 156 -1.04516 -131 HIS 154 HIS 157 -0.52881 -132 LEU 155 HIS 157 -0.95192 -133 LEU 155 SER 158 -0.50555 -134 LEU 156 SER 158 -0.99208 -135 LEU 156 THR 159 -0.54744 -136 HIS 157 THR 159 -1.02645 -137 SER 158 ARG 160 -0.50087 -138 SER 158 LYS 161 -0.34377 -139 THR 159 LYS 161 -1.22881 -140 THR 159 GLN 162 -0.30218 -141 ARG 160 GLN 162 -0.52923 -142 LYS 161 VAL 163 -1.33745 -143 LYS 161 GLU 164 -0.40603 -144 GLN 162 GLU 164 -0.86918 -145 GLN 162 GLU 165 -0.33156 -146 VAL 163 GLU 165 -1.17925 -147 VAL 163 ALA 166 -0.47428 -148 GLU 164 ALA 166 -1.33572 -149 ALA 166 ASP 168 -1.03025 -150 ALA 166 LYS 169 -0.46950 -151 GLY 167 LYS 169 -0.70907 -152 PRO 171 ASP 173 -1.22342 -153 PRO 171 ASP 174 -0.62645 -154 ALA 172 ASP 174 -1.33144 -155 ALA 172 LYS 175 -0.45571 -156 ASP 173 LYS 175 -0.85801 -157 ASP 174 THR 176 -0.80617 -158 LYS 175 ALA 177 -0.80110 -159 LYS 175 ILE 178 -0.40215 -160 THR 176 ILE 178 -1.01103 -161 THR 176 GLU 179 -0.40186 -162 ALA 177 GLU 179 -1.00111 -163 ALA 177 SER 180 -0.54323 -164 ILE 178 SER 180 -1.38002 -165 ILE 178 ALA 181 -0.61927 -166 GLU 179 ALA 181 -1.03856 -167 GLU 179 LEU 182 -0.39899 -168 SER 180 LEU 182 -1.00475 -169 SER 180 THR 183 -0.40566 -170 ALA 181 THR 183 -1.08153 -171 ALA 181 ALA 184 -0.47410 -172 LEU 182 ALA 184 -1.13934 -173 LEU 182 LEU 185 -0.50515 -174 THR 183 LEU 185 -1.19286 -175 THR 183 GLU 186 -0.44264 -176 ALA 184 GLU 186 -1.08059 -177 ALA 184 THR 187 -0.55203 -178 LEU 185 THR 187 -1.30121 -179 LEU 185 ALA 188 -0.53750 -180 GLU 186 ALA 188 -1.06313 -181 GLU 186 LEU 189 -0.35211 -182 THR 187 LEU 189 -1.08216 -183 ALA 188 LYS 190 -0.71479 -184 ASP 193 ALA 195 -1.09417 -185 ASP 193 ALA 196 -0.42265 -186 LYS 194 ALA 196 -1.11464 -187 LYS 194 ILE 197 -0.57806 -188 ALA 195 ILE 197 -1.36427 -189 ALA 195 GLU 198 -0.77440 -190 ALA 196 GLU 198 -1.33117 -191 ALA 196 ALA 199 -0.38319 -192 ILE 197 ALA 199 -0.75769 -193 ILE 197 LYS 200 -0.38782 -194 GLU 198 LYS 200 -1.06266 -195 GLU 198 MET 201 -0.37827 -196 ALA 199 MET 201 -0.89479 -197 ALA 199 GLN 202 -0.44961 -198 LYS 200 GLN 202 -1.83933 -199 LYS 200 GLU 203 -0.58540 -200 MET 201 GLU 203 -1.13475 -201 MET 201 LEU 204 -0.51573 -202 GLN 202 LEU 204 -1.44056 -203 GLN 202 ALA 205 -0.69809 -204 GLU 203 ALA 205 -1.33010 -205 GLU 203 GLN 206 -0.38215 -206 LEU 204 GLN 206 -0.89707 -207 LEU 204 VAL 207 -0.37351 -208 ALA 205 VAL 207 -0.68113 -209 SER 208 LYS 210 -0.93618 -210 SER 208 LEU 211 -0.36816 -211 GLN 209 LEU 211 -0.82434 -212 GLN 209 MET 212 -0.34742 -213 LYS 210 MET 212 -1.22015 -214 LYS 210 GLU 213 -0.46726 -215 LEU 211 GLU 213 -1.21133 -216 LEU 211 ILE 214 -0.64302 -217 MET 212 ILE 214 -1.24608 -218 MET 212 ALA 215 -0.56613 -219 GLU 213 ALA 215 -0.96446 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.60634 - 2 VAL 7 ASN 28 -0.62167 - 3 PRO 9 LYS 27 -0.38857 - 4 LEU 10 ALA 26 -0.45403 - 5 LEU 10 GLY 56 -0.30094 - 6 SER 11 ILE 25 -0.74407 - 7 SER 11 GLN 55 -0.92240 - 8 LEU 12 THR 23 -0.48130 - 9 LEU 12 LEU 54 -0.66021 - 10 GLY 13 THR 22 -0.37888 - 11 GLY 13 VAL 53 -0.54179 - 12 ILE 14 MET 21 -0.40431 - 13 GLU 15 VAL 20 -0.81272 - 14 THR 16 GLY 18 -1.34706 - 15 THR 16 LEU 221 -0.31756 - 16 GLY 19 ARG 60 -0.68174 - 17 VAL 20 LYS 59 -0.44454 - 18 ALA 26 ASN 28 -0.53072 - 19 PRO 32 ILE 91 -0.35625 - 20 THR 33 ASP 90 -0.47081 - 21 LYS 34 PHE 89 -0.45516 - 22 HIS 35 THR 88 -0.45704 - 23 SER 36 VAL 87 -0.42910 - 24 PHE 39 ARG 219 -0.89632 - 25 THR 41 ARG 80 -0.31893 - 26 GLU 43 ASN 45 -0.64078 - 27 GLU 43 PRO 79 -0.70082 - 28 SER 47 GLY 74 -0.36633 - 29 ALA 48 LEU 72 -0.41763 - 30 VAL 49 THR 223 -0.79362 - 31 SER 50 PHE 70 -0.68370 - 32 ILE 51 GLN 69 -0.85931 - 33 HIS 52 GLY 68 -0.64738 - 34 VAL 53 SER 66 -0.93714 - 35 LEU 54 LYS 65 -0.58529 - 36 GLN 55 ASN 64 -0.31208 - 37 ARG 60 ALA 62 -0.95114 - 38 ALA 61 ASP 63 -0.85451 - 39 ILE 85 ALA 101 -0.52090 - 40 PHE 89 HIS 98 -0.43859 - 41 ASP 90 LEU 97 -0.69718 - 42 ILE 91 GLY 95 -0.48256 - 43 ASP 92 ASP 94 -0.94936 - 44 ILE 96 ILE 114 -0.35908 - 45 LEU 97 THR 113 -0.50473 - 46 HIS 98 ILE 112 -0.55604 - 47 VAL 99 LYS 111 -0.48799 - 48 SER 100 GLN 110 -0.51209 - 49 ALA 101 LYS 108 -0.34891 - 50 LYS 102 GLY 107 -0.57240 - 51 ASP 103 ASN 105 -0.68878 - 52 LYS 115 SER 117 -0.87014 - 53 LEU 120 GLU 124 -0.42103 - 54 ASN 121 ASP 123 -1.07062 - 55 ASN 121 GLU 124 -0.60852 - 56 GLU 122 GLU 124 -1.52275 - 57 GLU 122 ILE 125 -0.52121 - 58 ASP 123 ILE 125 -1.02874 - 59 ASP 123 GLN 126 -0.45486 - 60 GLU 124 GLN 126 -1.49672 - 61 GLU 124 LYS 127 -0.66123 - 62 ILE 125 LYS 127 -1.57437 - 63 ILE 125 MET 128 -0.41802 - 64 GLN 126 MET 128 -1.24755 - 65 GLN 126 VAL 129 -0.65014 - 66 LYS 127 VAL 129 -1.51874 - 67 LYS 127 ARG 130 -0.49939 - 68 MET 128 ARG 130 -0.76256 - 69 MET 128 ASP 131 -0.41701 - 70 VAL 129 ASP 131 -1.07481 - 71 ARG 130 ALA 132 -0.52968 - 72 ASP 131 GLU 133 -1.40460 - 73 ASP 131 ALA 134 -0.43900 - 74 ALA 132 ALA 134 -0.89176 - 75 ALA 132 ASN 135 -0.58821 - 76 GLU 133 ASN 135 -1.49908 - 77 ASN 135 GLU 137 -1.19972 - 78 ASN 135 ALA 138 -0.49050 - 79 ALA 136 ALA 138 -1.11220 - 80 ALA 136 ASP 139 -0.55748 - 81 GLU 137 ASP 139 -1.87022 - 82 GLU 137 ARG 140 -0.66197 - 83 ALA 138 ARG 140 -1.29010 - 84 ALA 138 LYS 141 -0.60808 - 85 ASP 139 LYS 141 -1.16123 - 86 ASP 139 PHE 142 -0.37485 - 87 ARG 140 PHE 142 -0.67736 - 88 ARG 140 GLU 143 -0.45296 - 89 LYS 141 GLU 143 -1.50664 - 90 LYS 141 GLU 144 -0.40214 - 91 PHE 142 GLU 144 -0.83593 - 92 PHE 142 LEU 145 -0.39609 - 93 GLU 143 LEU 145 -1.49757 - 94 GLU 143 VAL 146 -0.41492 - 95 GLU 144 VAL 146 -0.75056 - 96 GLU 144 GLN 147 -0.37275 - 97 LEU 145 GLN 147 -1.15885 - 98 LEU 145 THR 148 -0.39227 - 99 VAL 146 THR 148 -0.69762 -100 VAL 146 ARG 149 -0.44188 -101 GLN 147 ARG 149 -1.21731 -102 GLN 147 ASN 150 -0.45679 -103 THR 148 ASN 150 -0.89688 -104 THR 148 GLN 151 -0.33033 -105 ARG 149 GLN 151 -1.47562 -106 ARG 149 GLY 152 -0.52086 -107 ASN 150 GLY 152 -1.13811 -108 ASN 150 ASP 153 -0.36293 -109 GLN 151 ASP 153 -1.12947 -110 GLN 151 HIS 154 -0.56140 -111 GLY 152 HIS 154 -1.81283 -112 GLY 152 LEU 155 -0.75657 -113 ASP 153 LEU 155 -1.26079 -114 ASP 153 LEU 156 -0.53613 -115 HIS 154 LEU 156 -1.04516 -116 HIS 154 HIS 157 -0.52881 -117 LEU 155 HIS 157 -0.95192 -118 LEU 155 SER 158 -0.50555 -119 LEU 156 SER 158 -0.99208 -120 LEU 156 THR 159 -0.54744 -121 HIS 157 THR 159 -1.02645 -122 SER 158 ARG 160 -0.50087 -123 SER 158 LYS 161 -0.34377 -124 THR 159 LYS 161 -1.22881 -125 THR 159 GLN 162 -0.30218 -126 ARG 160 GLN 162 -0.52923 -127 LYS 161 VAL 163 -1.33745 -128 LYS 161 GLU 164 -0.40603 -129 GLN 162 GLU 164 -0.86918 -130 GLN 162 GLU 165 -0.33156 -131 VAL 163 GLU 165 -1.17925 -132 VAL 163 ALA 166 -0.47428 -133 GLU 164 ALA 166 -1.33572 -134 ALA 166 ASP 168 -1.03025 -135 ALA 166 LYS 169 -0.46950 -136 GLY 167 LYS 169 -0.70907 -137 PRO 171 ASP 173 -1.22342 -138 PRO 171 ASP 174 -0.62645 -139 ALA 172 ASP 174 -1.33144 -140 ALA 172 LYS 175 -0.45571 -141 ASP 173 LYS 175 -0.85801 -142 ASP 174 THR 176 -0.80617 -143 LYS 175 ALA 177 -0.80110 -144 LYS 175 ILE 178 -0.40215 -145 THR 176 ILE 178 -1.01103 -146 THR 176 GLU 179 -0.40186 -147 ALA 177 GLU 179 -1.00111 -148 ALA 177 SER 180 -0.54323 -149 ILE 178 SER 180 -1.38002 -150 ILE 178 ALA 181 -0.61927 -151 GLU 179 ALA 181 -1.03856 -152 GLU 179 LEU 182 -0.39899 -153 SER 180 LEU 182 -1.00475 -154 SER 180 THR 183 -0.40566 -155 ALA 181 THR 183 -1.08153 -156 ALA 181 ALA 184 -0.47410 -157 LEU 182 ALA 184 -1.13934 -158 LEU 182 LEU 185 -0.50515 -159 THR 183 LEU 185 -1.19286 -160 THR 183 GLU 186 -0.44264 -161 ALA 184 GLU 186 -1.08059 -162 ALA 184 THR 187 -0.55203 -163 LEU 185 THR 187 -1.30121 -164 LEU 185 ALA 188 -0.53750 -165 GLU 186 ALA 188 -1.06313 -166 GLU 186 LEU 189 -0.35211 -167 THR 187 LEU 189 -1.08216 -168 ALA 188 LYS 190 -0.71479 -169 ASP 193 ALA 195 -1.09417 -170 ASP 193 ALA 196 -0.42265 -171 LYS 194 ALA 196 -1.11464 -172 LYS 194 ILE 197 -0.57806 -173 ALA 195 ILE 197 -1.36427 -174 ALA 195 GLU 198 -0.77440 -175 ALA 196 GLU 198 -1.33117 -176 ALA 196 ALA 199 -0.38319 -177 ILE 197 ALA 199 -0.75769 -178 ILE 197 LYS 200 -0.38782 -179 GLU 198 LYS 200 -1.06266 -180 GLU 198 MET 201 -0.37827 -181 ALA 199 MET 201 -0.89479 -182 ALA 199 GLN 202 -0.44961 -183 LYS 200 GLN 202 -1.83933 -184 LYS 200 GLU 203 -0.58540 -185 MET 201 GLU 203 -1.13475 -186 MET 201 LEU 204 -0.51573 -187 GLN 202 LEU 204 -1.44056 -188 GLN 202 ALA 205 -0.69809 -189 GLU 203 ALA 205 -1.33010 -190 GLU 203 GLN 206 -0.38215 -191 LEU 204 GLN 206 -0.89707 -192 LEU 204 VAL 207 -0.37351 -193 ALA 205 VAL 207 -0.68113 -194 SER 208 LYS 210 -0.93618 -195 SER 208 LEU 211 -0.36816 -196 GLN 209 LEU 211 -0.82434 -197 GLN 209 MET 212 -0.34742 -198 LYS 210 MET 212 -1.22015 -199 LYS 210 GLU 213 -0.46726 -200 LEU 211 GLU 213 -1.21133 -201 LEU 211 ILE 214 -0.64302 -202 MET 212 ILE 214 -1.24608 -203 MET 212 ALA 215 -0.56613 -204 GLU 213 ALA 215 -0.96446 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.376838006350425 1 - roznica 0.377648357227971 1 - roznica 0.378457037321081 1 - roznica 0.379263226454834 1 - roznica 0.380066088494230 1 - roznica 0.380864769223437 1 - roznica 0.381658394466856 1 - roznica 0.382446068551391 1 - roznica 0.383226873117212 1 - roznica 0.383999866356115 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 PRO 79 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 ASN 45 PRO 77 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 SER 106 -180 LYS 102 GLY 107 -181 LYS 102 LYS 108 -182 ASP 103 ASN 105 -183 ASP 103 SER 106 -184 LYS 104 SER 106 -185 ASN 105 GLY 107 -186 ILE 114 ALA 116 -187 ILE 114 SER 117 -188 LYS 115 SER 117 -189 ALA 116 SER 118 -190 LEU 120 GLU 122 -191 LEU 120 ASP 123 -192 LEU 120 GLU 124 -193 ASN 121 ASP 123 -194 ASN 121 GLU 124 -195 ASN 121 ILE 125 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 ASP 123 ILE 125 -199 ASP 123 GLN 126 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 GLU 137 LYS 141 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 173 -300 LEU 170 ASP 174 -301 PRO 171 ASP 173 -302 PRO 171 ASP 174 -303 PRO 171 LYS 175 -304 ALA 172 ASP 174 -305 ALA 172 LYS 175 -306 ASP 173 LYS 175 -307 ASP 173 THR 176 -308 ASP 174 THR 176 -309 ASP 174 ALA 177 -310 LYS 175 ALA 177 -311 LYS 175 ILE 178 -312 THR 176 ILE 178 -313 THR 176 GLU 179 -314 ALA 177 GLU 179 -315 ALA 177 SER 180 -316 ALA 177 ALA 181 -317 ILE 178 SER 180 -318 ILE 178 ALA 181 -319 ILE 178 LEU 182 -320 GLU 179 ALA 181 -321 GLU 179 LEU 182 -322 SER 180 LEU 182 -323 SER 180 THR 183 -324 ALA 181 THR 183 -325 ALA 181 ALA 184 -326 LEU 182 ALA 184 -327 LEU 182 LEU 185 -328 THR 183 LEU 185 -329 THR 183 GLU 186 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ILE 197 ALA 199 -354 ILE 197 LYS 200 -355 GLU 198 LYS 200 -356 GLU 198 MET 201 -357 ALA 199 MET 201 -358 ALA 199 GLN 202 -359 LYS 200 GLN 202 -360 LYS 200 GLU 203 -361 LYS 200 LEU 204 -362 MET 201 GLU 203 -363 MET 201 LEU 204 -364 MET 201 ALA 205 -365 GLN 202 LEU 204 -366 GLN 202 ALA 205 -367 GLU 203 ALA 205 -368 GLU 203 GLN 206 -369 LEU 204 GLN 206 -370 LEU 204 VAL 207 -371 ALA 205 VAL 207 -372 ALA 205 SER 208 -373 GLN 206 SER 208 -374 VAL 207 GLN 209 -375 SER 208 LYS 210 -376 SER 208 LEU 211 -377 GLN 209 LEU 211 -378 GLN 209 MET 212 -379 LYS 210 MET 212 -380 LYS 210 GLU 213 -381 LYS 210 ILE 214 -382 LEU 211 GLU 213 -383 LEU 211 ILE 214 -384 LEU 211 ALA 215 -385 MET 212 ILE 214 -386 MET 212 ALA 215 -387 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.299695680136 - VDW energy between peptide-group centers: -388.406175584597 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.60040 - 2 VAL 7 ASN 28 -0.61432 - 3 VAL 7 THR 29 -0.60047 - 4 PRO 9 LYS 27 -0.38571 - 5 LEU 10 ALA 26 -0.45814 - 6 LEU 10 GLN 55 -0.49005 - 7 SER 11 ILE 25 -0.74222 - 8 SER 11 GLN 55 -0.92297 - 9 LEU 12 THR 23 -0.48078 - 10 LEU 12 LEU 24 -0.37486 - 11 LEU 12 LEU 54 -0.65924 - 12 GLY 13 MET 21 -0.30598 - 13 GLY 13 THR 22 -0.38847 - 14 GLY 13 VAL 53 -0.54374 - 15 ILE 14 MET 21 -0.40921 - 16 GLU 15 GLY 19 -0.48351 - 17 GLU 15 VAL 20 -0.79733 - 18 THR 16 GLY 18 -1.33647 - 19 THR 16 LEU 221 -0.32082 - 20 GLY 19 ARG 60 -0.68020 - 21 VAL 20 LYS 59 -0.44941 - 22 VAL 20 ARG 60 -0.62592 - 23 ALA 26 ASN 28 -0.53217 - 24 PRO 32 ILE 91 -0.35253 - 25 THR 33 ASP 90 -0.46762 - 26 LYS 34 THR 88 -0.32376 - 27 LYS 34 PHE 89 -0.44960 - 28 HIS 35 THR 88 -0.45164 - 29 SER 36 VAL 87 -0.43265 - 30 PHE 39 ARG 219 -0.89534 - 31 THR 41 ARG 80 -0.31846 - 32 ALA 42 ARG 80 -0.32238 - 33 GLU 43 ASN 45 -0.63404 - 34 GLU 43 PRO 79 -0.76187 - 35 SER 47 ASP 73 -0.31907 - 36 SER 47 GLY 74 -0.37176 - 37 ALA 48 LEU 72 -0.42219 - 38 VAL 49 THR 223 -0.79812 - 39 SER 50 PHE 70 -0.67679 - 40 ILE 51 GLN 69 -0.85274 - 41 HIS 52 GLY 68 -0.64520 - 42 VAL 53 SER 66 -0.92979 - 43 LEU 54 ASN 64 -0.34156 - 44 LEU 54 LYS 65 -0.58104 - 45 GLN 55 ASN 64 -0.31362 - 46 ARG 60 ALA 62 -0.94936 - 47 ALA 61 ASP 63 -0.84955 - 48 ILE 85 ALA 101 -0.51536 - 49 ILE 85 LYS 102 -0.32493 - 50 PHE 89 HIS 98 -0.43866 - 51 ASP 90 LEU 97 -0.69962 - 52 ILE 91 GLY 95 -0.48536 - 53 ILE 91 ILE 96 -0.42911 - 54 ASP 92 ASP 94 -0.95175 - 55 ILE 96 ILE 114 -0.35668 - 56 LEU 97 THR 113 -0.50630 - 57 HIS 98 ILE 112 -0.55306 - 58 VAL 99 LYS 111 -0.48954 - 59 SER 100 GLU 109 -0.42137 - 60 SER 100 GLN 110 -0.51580 - 61 ALA 101 LYS 108 -0.34518 - 62 ALA 101 GLU 109 -0.30361 - 63 LYS 102 GLY 107 -0.56434 - 64 ASP 103 ASN 105 -0.70064 - 65 LYS 115 SER 117 -0.87835 - 66 LEU 120 GLU 124 -0.43494 - 67 ASN 121 ASP 123 -1.08788 - 68 ASN 121 GLU 124 -0.65408 - 69 GLU 122 GLU 124 -1.64737 - 70 GLU 122 ILE 125 -0.53277 - 71 ASP 123 ILE 125 -0.99030 - 72 ASP 123 GLN 126 -0.43679 - 73 GLU 124 GLN 126 -1.40433 - 74 GLU 124 LYS 127 -0.65920 - 75 ILE 125 LYS 127 -1.64945 - 76 ILE 125 MET 128 -0.42241 - 77 GLN 126 MET 128 -1.29744 - 78 GLN 126 VAL 129 -0.66570 - 79 LYS 127 VAL 129 -1.45224 - 80 LYS 127 ARG 130 -0.48359 - 81 MET 128 ARG 130 -0.74143 - 82 MET 128 ASP 131 -0.41484 - 83 VAL 129 ASP 131 -1.09180 - 84 ARG 130 ALA 132 -0.50699 - 85 ASP 131 GLU 133 -1.32447 - 86 ASP 131 ALA 134 -0.42562 - 87 ALA 132 ALA 134 -0.86994 - 88 ALA 132 ASN 135 -0.62430 - 89 GLU 133 ASN 135 -1.68062 - 90 ASN 135 GLU 137 -1.13554 - 91 ASN 135 ALA 138 -0.47590 - 92 ALA 136 ALA 138 -1.10486 - 93 ALA 136 ASP 139 -0.56407 - 94 GLU 137 ASP 139 -1.99228 - 95 GLU 137 ARG 140 -0.68805 - 96 ALA 138 ARG 140 -1.26885 - 97 ALA 138 LYS 141 -0.61409 - 98 ASP 139 LYS 141 -1.16583 - 99 ASP 139 PHE 142 -0.35984 -100 ARG 140 PHE 142 -0.65329 -101 ARG 140 GLU 143 -0.44206 -102 LYS 141 GLU 143 -1.47711 -103 LYS 141 GLU 144 -0.40301 -104 PHE 142 GLU 144 -0.84770 -105 PHE 142 LEU 145 -0.40225 -106 GLU 143 LEU 145 -1.59479 -107 GLU 143 VAL 146 -0.42439 -108 GLU 144 VAL 146 -0.73208 -109 GLU 144 GLN 147 -0.37426 -110 LEU 145 GLN 147 -1.17970 -111 LEU 145 THR 148 -0.38264 -112 VAL 146 THR 148 -0.68648 -113 VAL 146 ARG 149 -0.43079 -114 GLN 147 ARG 149 -1.17583 -115 GLN 147 ASN 150 -0.44919 -116 THR 148 ASN 150 -0.89518 -117 THR 148 GLN 151 -0.32847 -118 ARG 149 GLN 151 -1.55740 -119 ARG 149 GLY 152 -0.53876 -120 ASN 150 GLY 152 -1.13702 -121 ASN 150 ASP 153 -0.35928 -122 GLN 151 ASP 153 -1.11411 -123 GLN 151 HIS 154 -0.55786 -124 GLY 152 HIS 154 -1.82149 -125 GLY 152 LEU 155 -0.75882 -126 ASP 153 LEU 155 -1.26819 -127 ASP 153 LEU 156 -0.53860 -128 HIS 154 LEU 156 -1.04054 -129 HIS 154 HIS 157 -0.52622 -130 LEU 155 HIS 157 -0.94730 -131 LEU 155 SER 158 -0.50279 -132 LEU 156 SER 158 -0.99372 -133 LEU 156 THR 159 -0.55870 -134 HIS 157 THR 159 -1.02672 -135 SER 158 LYS 161 -0.32769 -136 THR 159 LYS 161 -1.19467 -137 THR 159 GLN 162 -0.30299 -138 ARG 160 GLN 162 -0.52823 -139 LYS 161 VAL 163 -1.42544 -140 LYS 161 GLU 164 -0.41135 -141 GLN 162 GLU 164 -0.81440 -142 GLN 162 GLU 165 -0.32022 -143 VAL 163 GLU 165 -1.14561 -144 VAL 163 ALA 166 -0.47147 -145 GLU 164 ALA 166 -1.38580 -146 ALA 166 ASP 168 -1.03594 -147 ALA 166 LYS 169 -0.47645 -148 GLY 167 LYS 169 -0.71663 -149 PRO 171 ASP 173 -1.23530 -150 PRO 171 ASP 174 -0.63081 -151 ALA 172 ASP 174 -1.32873 -152 ALA 172 LYS 175 -0.45353 -153 ASP 173 LYS 175 -0.85354 -154 ASP 174 THR 176 -0.80445 -155 LYS 175 ALA 177 -0.79918 -156 LYS 175 ILE 178 -0.40277 -157 THR 176 ILE 178 -1.01793 -158 THR 176 GLU 179 -0.40539 -159 ALA 177 GLU 179 -1.00286 -160 ALA 177 SER 180 -0.54777 -161 ILE 178 SER 180 -1.39745 -162 ILE 178 ALA 181 -0.61849 -163 GLU 179 ALA 181 -1.02657 -164 GLU 179 LEU 182 -0.39676 -165 SER 180 LEU 182 -1.00546 -166 SER 180 THR 183 -0.40530 -167 ALA 181 THR 183 -1.09193 -168 ALA 181 ALA 184 -0.47642 -169 LEU 182 ALA 184 -1.13817 -170 LEU 182 LEU 185 -0.50605 -171 THR 183 LEU 185 -1.19994 -172 THR 183 GLU 186 -0.44679 -173 ALA 184 GLU 186 -1.09306 -174 ALA 184 THR 187 -0.55359 -175 LEU 185 THR 187 -1.29483 -176 LEU 185 ALA 188 -0.53761 -177 GLU 186 ALA 188 -1.06398 -178 GLU 186 LEU 189 -0.35199 -179 THR 187 LEU 189 -1.08428 -180 ALA 188 LYS 190 -0.72056 -181 ASP 193 ALA 195 -1.09394 -182 ASP 193 ALA 196 -0.41955 -183 LYS 194 ALA 196 -1.09617 -184 LYS 194 ILE 197 -0.57558 -185 ALA 195 ILE 197 -1.37016 -186 ALA 195 GLU 198 -0.78730 -187 ALA 196 GLU 198 -1.34456 -188 ALA 196 ALA 199 -0.38793 -189 ILE 197 ALA 199 -0.76205 -190 ILE 197 LYS 200 -0.38234 -191 GLU 198 LYS 200 -1.02038 -192 GLU 198 MET 201 -0.37078 -193 ALA 199 MET 201 -0.90313 -194 ALA 199 GLN 202 -0.44649 -195 LYS 200 GLN 202 -1.85561 -196 LYS 200 GLU 203 -0.59295 -197 MET 201 GLU 203 -1.15080 -198 MET 201 LEU 204 -0.51765 -199 GLN 202 LEU 204 -1.44424 -200 GLN 202 ALA 205 -0.69800 -201 GLU 203 ALA 205 -1.32879 -202 GLU 203 GLN 206 -0.38269 -203 LEU 204 GLN 206 -0.90427 -204 LEU 204 VAL 207 -0.37128 -205 ALA 205 VAL 207 -0.67660 -206 SER 208 LYS 210 -0.94303 -207 SER 208 LEU 211 -0.36911 -208 GLN 209 LEU 211 -0.82392 -209 GLN 209 MET 212 -0.34648 -210 LYS 210 MET 212 -1.21484 -211 LYS 210 GLU 213 -0.46914 -212 LEU 211 GLU 213 -1.22694 -213 LEU 211 ILE 214 -0.65461 -214 MET 212 ILE 214 -1.26060 -215 MET 212 ALA 215 -0.56959 -216 GLU 213 ALA 215 -0.95926 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.60040 - 2 VAL 7 ASN 28 -0.61432 - 3 PRO 9 LYS 27 -0.38571 - 4 LEU 10 ALA 26 -0.45814 - 5 SER 11 ILE 25 -0.74222 - 6 SER 11 GLN 55 -0.92297 - 7 LEU 12 THR 23 -0.48078 - 8 LEU 12 LEU 54 -0.65924 - 9 GLY 13 THR 22 -0.38847 - 10 GLY 13 VAL 53 -0.54374 - 11 ILE 14 MET 21 -0.40921 - 12 GLU 15 VAL 20 -0.79733 - 13 THR 16 GLY 18 -1.33647 - 14 THR 16 LEU 221 -0.32082 - 15 GLY 19 ARG 60 -0.68020 - 16 VAL 20 LYS 59 -0.44941 - 17 ALA 26 ASN 28 -0.53217 - 18 PRO 32 ILE 91 -0.35253 - 19 THR 33 ASP 90 -0.46762 - 20 LYS 34 PHE 89 -0.44960 - 21 HIS 35 THR 88 -0.45164 - 22 SER 36 VAL 87 -0.43265 - 23 PHE 39 ARG 219 -0.89534 - 24 ALA 42 ARG 80 -0.32238 - 25 GLU 43 ASN 45 -0.63404 - 26 GLU 43 PRO 79 -0.76187 - 27 SER 47 GLY 74 -0.37176 - 28 ALA 48 LEU 72 -0.42219 - 29 VAL 49 THR 223 -0.79812 - 30 SER 50 PHE 70 -0.67679 - 31 ILE 51 GLN 69 -0.85274 - 32 HIS 52 GLY 68 -0.64520 - 33 VAL 53 SER 66 -0.92979 - 34 LEU 54 LYS 65 -0.58104 - 35 GLN 55 ASN 64 -0.31362 - 36 ARG 60 ALA 62 -0.94936 - 37 ALA 61 ASP 63 -0.84955 - 38 ILE 85 ALA 101 -0.51536 - 39 PHE 89 HIS 98 -0.43866 - 40 ASP 90 LEU 97 -0.69962 - 41 ILE 91 GLY 95 -0.48536 - 42 ASP 92 ASP 94 -0.95175 - 43 ILE 96 ILE 114 -0.35668 - 44 LEU 97 THR 113 -0.50630 - 45 HIS 98 ILE 112 -0.55306 - 46 VAL 99 LYS 111 -0.48954 - 47 SER 100 GLN 110 -0.51580 - 48 ALA 101 LYS 108 -0.34518 - 49 LYS 102 GLY 107 -0.56434 - 50 ASP 103 ASN 105 -0.70064 - 51 LYS 115 SER 117 -0.87835 - 52 LEU 120 GLU 124 -0.43494 - 53 ASN 121 ASP 123 -1.08788 - 54 ASN 121 GLU 124 -0.65408 - 55 GLU 122 GLU 124 -1.64737 - 56 GLU 122 ILE 125 -0.53277 - 57 ASP 123 ILE 125 -0.99030 - 58 ASP 123 GLN 126 -0.43679 - 59 GLU 124 GLN 126 -1.40433 - 60 GLU 124 LYS 127 -0.65920 - 61 ILE 125 LYS 127 -1.64945 - 62 ILE 125 MET 128 -0.42241 - 63 GLN 126 MET 128 -1.29744 - 64 GLN 126 VAL 129 -0.66570 - 65 LYS 127 VAL 129 -1.45224 - 66 LYS 127 ARG 130 -0.48359 - 67 MET 128 ARG 130 -0.74143 - 68 MET 128 ASP 131 -0.41484 - 69 VAL 129 ASP 131 -1.09180 - 70 ARG 130 ALA 132 -0.50699 - 71 ASP 131 GLU 133 -1.32447 - 72 ASP 131 ALA 134 -0.42562 - 73 ALA 132 ALA 134 -0.86994 - 74 ALA 132 ASN 135 -0.62430 - 75 GLU 133 ASN 135 -1.68062 - 76 ASN 135 GLU 137 -1.13554 - 77 ASN 135 ALA 138 -0.47590 - 78 ALA 136 ALA 138 -1.10486 - 79 ALA 136 ASP 139 -0.56407 - 80 GLU 137 ASP 139 -1.99228 - 81 GLU 137 ARG 140 -0.68805 - 82 ALA 138 ARG 140 -1.26885 - 83 ALA 138 LYS 141 -0.61409 - 84 ASP 139 LYS 141 -1.16583 - 85 ASP 139 PHE 142 -0.35984 - 86 ARG 140 PHE 142 -0.65329 - 87 ARG 140 GLU 143 -0.44206 - 88 LYS 141 GLU 143 -1.47711 - 89 LYS 141 GLU 144 -0.40301 - 90 PHE 142 GLU 144 -0.84770 - 91 PHE 142 LEU 145 -0.40225 - 92 GLU 143 LEU 145 -1.59479 - 93 GLU 143 VAL 146 -0.42439 - 94 GLU 144 VAL 146 -0.73208 - 95 GLU 144 GLN 147 -0.37426 - 96 LEU 145 GLN 147 -1.17970 - 97 LEU 145 THR 148 -0.38264 - 98 VAL 146 THR 148 -0.68648 - 99 VAL 146 ARG 149 -0.43079 -100 GLN 147 ARG 149 -1.17583 -101 GLN 147 ASN 150 -0.44919 -102 THR 148 ASN 150 -0.89518 -103 THR 148 GLN 151 -0.32847 -104 ARG 149 GLN 151 -1.55740 -105 ARG 149 GLY 152 -0.53876 -106 ASN 150 GLY 152 -1.13702 -107 ASN 150 ASP 153 -0.35928 -108 GLN 151 ASP 153 -1.11411 -109 GLN 151 HIS 154 -0.55786 -110 GLY 152 HIS 154 -1.82149 -111 GLY 152 LEU 155 -0.75882 -112 ASP 153 LEU 155 -1.26819 -113 ASP 153 LEU 156 -0.53860 -114 HIS 154 LEU 156 -1.04054 -115 HIS 154 HIS 157 -0.52622 -116 LEU 155 HIS 157 -0.94730 -117 LEU 155 SER 158 -0.50279 -118 LEU 156 SER 158 -0.99372 -119 LEU 156 THR 159 -0.55870 -120 HIS 157 THR 159 -1.02672 -121 SER 158 LYS 161 -0.32769 -122 THR 159 LYS 161 -1.19467 -123 THR 159 GLN 162 -0.30299 -124 ARG 160 GLN 162 -0.52823 -125 LYS 161 VAL 163 -1.42544 -126 LYS 161 GLU 164 -0.41135 -127 GLN 162 GLU 164 -0.81440 -128 GLN 162 GLU 165 -0.32022 -129 VAL 163 GLU 165 -1.14561 -130 VAL 163 ALA 166 -0.47147 -131 GLU 164 ALA 166 -1.38580 -132 ALA 166 ASP 168 -1.03594 -133 ALA 166 LYS 169 -0.47645 -134 GLY 167 LYS 169 -0.71663 -135 PRO 171 ASP 173 -1.23530 -136 PRO 171 ASP 174 -0.63081 -137 ALA 172 ASP 174 -1.32873 -138 ALA 172 LYS 175 -0.45353 -139 ASP 173 LYS 175 -0.85354 -140 ASP 174 THR 176 -0.80445 -141 LYS 175 ALA 177 -0.79918 -142 LYS 175 ILE 178 -0.40277 -143 THR 176 ILE 178 -1.01793 -144 THR 176 GLU 179 -0.40539 -145 ALA 177 GLU 179 -1.00286 -146 ALA 177 SER 180 -0.54777 -147 ILE 178 SER 180 -1.39745 -148 ILE 178 ALA 181 -0.61849 -149 GLU 179 ALA 181 -1.02657 -150 GLU 179 LEU 182 -0.39676 -151 SER 180 LEU 182 -1.00546 -152 SER 180 THR 183 -0.40530 -153 ALA 181 THR 183 -1.09193 -154 ALA 181 ALA 184 -0.47642 -155 LEU 182 ALA 184 -1.13817 -156 LEU 182 LEU 185 -0.50605 -157 THR 183 LEU 185 -1.19994 -158 THR 183 GLU 186 -0.44679 -159 ALA 184 GLU 186 -1.09306 -160 ALA 184 THR 187 -0.55359 -161 LEU 185 THR 187 -1.29483 -162 LEU 185 ALA 188 -0.53761 -163 GLU 186 ALA 188 -1.06398 -164 GLU 186 LEU 189 -0.35199 -165 THR 187 LEU 189 -1.08428 -166 ALA 188 LYS 190 -0.72056 -167 ASP 193 ALA 195 -1.09394 -168 ASP 193 ALA 196 -0.41955 -169 LYS 194 ALA 196 -1.09617 -170 LYS 194 ILE 197 -0.57558 -171 ALA 195 ILE 197 -1.37016 -172 ALA 195 GLU 198 -0.78730 -173 ALA 196 GLU 198 -1.34456 -174 ALA 196 ALA 199 -0.38793 -175 ILE 197 ALA 199 -0.76205 -176 ILE 197 LYS 200 -0.38234 -177 GLU 198 LYS 200 -1.02038 -178 GLU 198 MET 201 -0.37078 -179 ALA 199 MET 201 -0.90313 -180 ALA 199 GLN 202 -0.44649 -181 LYS 200 GLN 202 -1.85561 -182 LYS 200 GLU 203 -0.59295 -183 MET 201 GLU 203 -1.15080 -184 MET 201 LEU 204 -0.51765 -185 GLN 202 LEU 204 -1.44424 -186 GLN 202 ALA 205 -0.69800 -187 GLU 203 ALA 205 -1.32879 -188 GLU 203 GLN 206 -0.38269 -189 LEU 204 GLN 206 -0.90427 -190 LEU 204 VAL 207 -0.37128 -191 ALA 205 VAL 207 -0.67660 -192 SER 208 LYS 210 -0.94303 -193 SER 208 LEU 211 -0.36911 -194 GLN 209 LEU 211 -0.82392 -195 GLN 209 MET 212 -0.34648 -196 LYS 210 MET 212 -1.21484 -197 LYS 210 GLU 213 -0.46914 -198 LEU 211 GLU 213 -1.22694 -199 LEU 211 ILE 214 -0.65461 -200 MET 212 ILE 214 -1.26060 -201 MET 212 ALA 215 -0.56959 -202 GLU 213 ALA 215 -0.95926 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.384764068441649 1 - roznica 0.385518504626480 1 - roznica 0.386262162857268 1 - roznica 0.386994009306032 1 - roznica 0.387712990061471 1 - roznica 0.388418033342642 1 - roznica 0.389108052207069 1 - roznica 0.389781947746896 1 - roznica 0.390438612736001 1 - roznica 0.391076935694266 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 PRO 79 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 ASN 45 PRO 77 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 SER 106 -180 LYS 102 GLY 107 -181 LYS 102 LYS 108 -182 ASP 103 ASN 105 -183 ASP 103 SER 106 -184 LYS 104 SER 106 -185 ASN 105 GLY 107 -186 ILE 114 ALA 116 -187 ILE 114 SER 117 -188 LYS 115 SER 117 -189 ALA 116 SER 118 -190 LEU 120 GLU 122 -191 LEU 120 ASP 123 -192 LEU 120 GLU 124 -193 ASN 121 ASP 123 -194 ASN 121 GLU 124 -195 ASN 121 ILE 125 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 ASP 123 ILE 125 -199 ASP 123 GLN 126 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 GLU 137 LYS 141 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 173 -300 LEU 170 ASP 174 -301 PRO 171 ASP 173 -302 PRO 171 ASP 174 -303 PRO 171 LYS 175 -304 ALA 172 ASP 174 -305 ALA 172 LYS 175 -306 ASP 173 LYS 175 -307 ASP 173 THR 176 -308 ASP 174 THR 176 -309 ASP 174 ALA 177 -310 LYS 175 ALA 177 -311 LYS 175 ILE 178 -312 THR 176 ILE 178 -313 THR 176 GLU 179 -314 ALA 177 GLU 179 -315 ALA 177 SER 180 -316 ALA 177 ALA 181 -317 ILE 178 SER 180 -318 ILE 178 ALA 181 -319 ILE 178 LEU 182 -320 GLU 179 ALA 181 -321 GLU 179 LEU 182 -322 SER 180 LEU 182 -323 SER 180 THR 183 -324 ALA 181 THR 183 -325 ALA 181 ALA 184 -326 LEU 182 ALA 184 -327 LEU 182 LEU 185 -328 THR 183 LEU 185 -329 THR 183 GLU 186 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ILE 197 ALA 199 -354 ILE 197 LYS 200 -355 GLU 198 LYS 200 -356 GLU 198 MET 201 -357 ALA 199 MET 201 -358 ALA 199 GLN 202 -359 LYS 200 GLN 202 -360 LYS 200 GLU 203 -361 LYS 200 LEU 204 -362 MET 201 GLU 203 -363 MET 201 LEU 204 -364 MET 201 ALA 205 -365 GLN 202 LEU 204 -366 GLN 202 ALA 205 -367 GLU 203 ALA 205 -368 GLU 203 GLN 206 -369 LEU 204 GLN 206 -370 LEU 204 VAL 207 -371 ALA 205 VAL 207 -372 ALA 205 SER 208 -373 GLN 206 SER 208 -374 VAL 207 GLN 209 -375 SER 208 LYS 210 -376 SER 208 LEU 211 -377 GLN 209 LEU 211 -378 GLN 209 MET 212 -379 LYS 210 MET 212 -380 LYS 210 GLU 213 -381 LYS 210 ILE 214 -382 LEU 211 GLU 213 -383 LEU 211 ILE 214 -384 LEU 211 ALA 215 -385 MET 212 ILE 214 -386 MET 212 ALA 215 -387 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.666373347277 - VDW energy between peptide-group centers: -385.566637844084 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.59246 - 2 VAL 7 ASN 28 -0.60719 - 3 VAL 7 THR 29 -0.59517 - 4 PRO 9 LYS 27 -0.38283 - 5 LEU 10 ALA 26 -0.46201 - 6 LEU 10 GLN 55 -0.48774 - 7 SER 11 ILE 25 -0.73886 - 8 SER 11 GLN 55 -0.92336 - 9 LEU 12 THR 23 -0.48001 - 10 LEU 12 LEU 24 -0.37539 - 11 LEU 12 LEU 54 -0.65976 - 12 GLY 13 MET 21 -0.31129 - 13 GLY 13 THR 22 -0.39842 - 14 GLY 13 VAL 53 -0.54656 - 15 ILE 14 MET 21 -0.41263 - 16 GLU 15 GLY 19 -0.48292 - 17 GLU 15 VAL 20 -0.78668 - 18 THR 16 GLY 18 -1.32205 - 19 THR 16 LEU 221 -0.32411 - 20 GLY 19 ARG 60 -0.67705 - 21 VAL 20 LYS 59 -0.45300 - 22 VAL 20 ARG 60 -0.62101 - 23 ALA 26 ASN 28 -0.53204 - 24 PRO 32 ILE 91 -0.34940 - 25 THR 33 ASP 90 -0.46454 - 26 LYS 34 THR 88 -0.31977 - 27 LYS 34 PHE 89 -0.44438 - 28 HIS 35 THR 88 -0.44751 - 29 SER 36 VAL 87 -0.43693 - 30 PHE 39 ARG 219 -0.89354 - 31 THR 41 ARG 80 -0.31806 - 32 THR 41 LEU 220 -0.30628 - 33 ALA 42 ARG 80 -0.33788 - 34 GLU 43 ASN 45 -0.63311 - 35 GLU 43 PRO 79 -0.81187 - 36 ASP 44 ALA 78 -0.30065 - 37 SER 47 ASP 73 -0.31926 - 38 SER 47 GLY 74 -0.37559 - 39 ALA 48 LEU 72 -0.42767 - 40 VAL 49 THR 223 -0.80175 - 41 SER 50 PHE 70 -0.67297 - 42 ILE 51 GLN 69 -0.84790 - 43 HIS 52 GLY 68 -0.64123 - 44 VAL 53 SER 66 -0.92072 - 45 LEU 54 ASN 64 -0.33914 - 46 LEU 54 LYS 65 -0.57620 - 47 GLN 55 ASN 64 -0.31477 - 48 ARG 60 ALA 62 -0.94872 - 49 ALA 61 ASP 63 -0.84599 - 50 ILE 85 ALA 101 -0.50999 - 51 ILE 85 LYS 102 -0.32283 - 52 GLU 86 ALA 101 -0.30196 - 53 PHE 89 HIS 98 -0.43773 - 54 ASP 90 LEU 97 -0.70190 - 55 ILE 91 GLY 95 -0.48750 - 56 ILE 91 ILE 96 -0.42852 - 57 ASP 92 ASP 94 -0.95375 - 58 ILE 96 ILE 114 -0.35492 - 59 LEU 97 THR 113 -0.50829 - 60 HIS 98 ILE 112 -0.54955 - 61 VAL 99 LYS 111 -0.49046 - 62 SER 100 GLU 109 -0.42285 - 63 SER 100 GLN 110 -0.52080 - 64 ALA 101 LYS 108 -0.34219 - 65 ALA 101 GLU 109 -0.30576 - 66 LYS 102 GLY 107 -0.55582 - 67 ASP 103 ASN 105 -0.71400 - 68 LYS 115 SER 117 -0.88514 - 69 LEU 120 GLU 124 -0.44791 - 70 ASN 121 ASP 123 -1.09975 - 71 ASN 121 GLU 124 -0.69452 - 72 GLU 122 GLU 124 -1.75470 - 73 GLU 122 ILE 125 -0.54276 - 74 ASP 123 ILE 125 -0.96200 - 75 ASP 123 GLN 126 -0.42202 - 76 GLU 124 GLN 126 -1.31927 - 77 GLU 124 LYS 127 -0.65743 - 78 ILE 125 LYS 127 -1.71820 - 79 ILE 125 MET 128 -0.42465 - 80 GLN 126 MET 128 -1.33575 - 81 GLN 126 VAL 129 -0.67738 - 82 LYS 127 VAL 129 -1.38192 - 83 LYS 127 ARG 130 -0.46865 - 84 MET 128 ARG 130 -0.72343 - 85 MET 128 ASP 131 -0.41321 - 86 VAL 129 ASP 131 -1.10307 - 87 ASP 131 GLU 133 -1.25048 - 88 ASP 131 ALA 134 -0.41274 - 89 ALA 132 ALA 134 -0.84811 - 90 ALA 132 ASN 135 -0.65459 - 91 GLU 133 ASN 135 -1.84801 - 92 ASN 135 GLU 137 -1.08427 - 93 ASN 135 ALA 138 -0.46456 - 94 ALA 136 ALA 138 -1.09592 - 95 ALA 136 ASP 139 -0.56842 - 96 GLU 137 ASP 139 -2.09867 - 97 GLU 137 ARG 140 -0.70908 - 98 ALA 138 ARG 140 -1.25195 - 99 ALA 138 LYS 141 -0.62062 -100 ASP 139 LYS 141 -1.17161 -101 ASP 139 PHE 142 -0.34925 -102 ARG 140 PHE 142 -0.63762 -103 ARG 140 GLU 143 -0.43317 -104 LYS 141 GLU 143 -1.44333 -105 LYS 141 GLU 144 -0.40350 -106 PHE 142 GLU 144 -0.85598 -107 PHE 142 LEU 145 -0.40643 -108 GLU 143 LEU 145 -1.68754 -109 GLU 143 VAL 146 -0.43243 -110 GLU 144 VAL 146 -0.71464 -111 GLU 144 GLN 147 -0.37572 -112 LEU 145 GLN 147 -1.19824 -113 LEU 145 THR 148 -0.37406 -114 VAL 146 THR 148 -0.67815 -115 VAL 146 ARG 149 -0.42070 -116 GLN 147 ARG 149 -1.13238 -117 GLN 147 ASN 150 -0.44123 -118 THR 148 ASN 150 -0.89118 -119 THR 148 GLN 151 -0.32608 -120 ARG 149 GLN 151 -1.64029 -121 ARG 149 GLY 152 -0.55533 -122 ASN 150 GLY 152 -1.13259 -123 ASN 150 ASP 153 -0.35572 -124 GLN 151 ASP 153 -1.10259 -125 GLN 151 HIS 154 -0.55457 -126 GLY 152 HIS 154 -1.83384 -127 GLY 152 LEU 155 -0.76112 -128 ASP 153 LEU 155 -1.27434 -129 ASP 153 LEU 156 -0.54141 -130 HIS 154 LEU 156 -1.03801 -131 HIS 154 HIS 157 -0.52459 -132 LEU 155 HIS 157 -0.94582 -133 LEU 155 SER 158 -0.50008 -134 LEU 156 SER 158 -0.99242 -135 LEU 156 THR 159 -0.56639 -136 HIS 157 THR 159 -1.02455 -137 SER 158 LYS 161 -0.31510 -138 THR 159 LYS 161 -1.16281 -139 THR 159 GLN 162 -0.30433 -140 ARG 160 GLN 162 -0.52623 -141 LYS 161 VAL 163 -1.51679 -142 LYS 161 GLU 164 -0.41630 -143 GLN 162 GLU 164 -0.76111 -144 GLN 162 GLU 165 -0.31041 -145 VAL 163 GLU 165 -1.11623 -146 VAL 163 ALA 166 -0.46798 -147 GLU 164 ALA 166 -1.41861 -148 ALA 166 ASP 168 -1.04268 -149 ALA 166 LYS 169 -0.48454 -150 GLY 167 LYS 169 -0.72358 -151 PRO 171 ASP 173 -1.24233 -152 PRO 171 ASP 174 -0.63505 -153 ALA 172 ASP 174 -1.33145 -154 ALA 172 LYS 175 -0.45253 -155 ASP 173 LYS 175 -0.85023 -156 ASP 174 THR 176 -0.80119 -157 LYS 175 ALA 177 -0.79847 -158 LYS 175 ILE 178 -0.40399 -159 THR 176 ILE 178 -1.02741 -160 THR 176 GLU 179 -0.40849 -161 ALA 177 GLU 179 -1.00455 -162 ALA 177 SER 180 -0.55207 -163 ILE 178 SER 180 -1.41340 -164 ILE 178 ALA 181 -0.61736 -165 GLU 179 ALA 181 -1.01950 -166 GLU 179 LEU 182 -0.39538 -167 SER 180 LEU 182 -1.00442 -168 SER 180 THR 183 -0.40543 -169 ALA 181 THR 183 -1.10366 -170 ALA 181 ALA 184 -0.47876 -171 LEU 182 ALA 184 -1.13942 -172 LEU 182 LEU 185 -0.50665 -173 THR 183 LEU 185 -1.20313 -174 THR 183 GLU 186 -0.45037 -175 ALA 184 GLU 186 -1.10755 -176 ALA 184 THR 187 -0.55705 -177 LEU 185 THR 187 -1.29560 -178 LEU 185 ALA 188 -0.53922 -179 GLU 186 ALA 188 -1.06577 -180 GLU 186 LEU 189 -0.35183 -181 THR 187 LEU 189 -1.08350 -182 ALA 188 LYS 190 -0.72472 -183 ASP 193 ALA 195 -1.09130 -184 ASP 193 ALA 196 -0.41696 -185 LYS 194 ALA 196 -1.08350 -186 LYS 194 ILE 197 -0.57344 -187 ALA 195 ILE 197 -1.37731 -188 ALA 195 GLU 198 -0.80010 -189 ALA 196 GLU 198 -1.35730 -190 ALA 196 ALA 199 -0.39385 -191 ILE 197 ALA 199 -0.77117 -192 ILE 197 LYS 200 -0.37768 -193 GLU 198 LYS 200 -0.98125 -194 GLU 198 MET 201 -0.36375 -195 ALA 199 MET 201 -0.91176 -196 ALA 199 GLN 202 -0.44234 -197 LYS 200 GLN 202 -1.87327 -198 LYS 200 GLU 203 -0.59986 -199 MET 201 GLU 203 -1.16830 -200 MET 201 LEU 204 -0.52095 -201 GLN 202 LEU 204 -1.45184 -202 GLN 202 ALA 205 -0.69850 -203 GLU 203 ALA 205 -1.32640 -204 GLU 203 GLN 206 -0.38310 -205 LEU 204 GLN 206 -0.91012 -206 LEU 204 VAL 207 -0.36869 -207 ALA 205 VAL 207 -0.67283 -208 SER 208 LYS 210 -0.94853 -209 SER 208 LEU 211 -0.37026 -210 GLN 209 LEU 211 -0.82555 -211 GLN 209 MET 212 -0.34620 -212 LYS 210 MET 212 -1.20773 -213 LYS 210 GLU 213 -0.47055 -214 LEU 211 GLU 213 -1.24007 -215 LEU 211 ILE 214 -0.66481 -216 MET 212 ILE 214 -1.27146 -217 MET 212 ALA 215 -0.57338 -218 GLU 213 ALA 215 -0.95780 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.59246 - 2 VAL 7 ASN 28 -0.60719 - 3 PRO 9 LYS 27 -0.38283 - 4 LEU 10 ALA 26 -0.46201 - 5 SER 11 ILE 25 -0.73886 - 6 SER 11 GLN 55 -0.92336 - 7 LEU 12 THR 23 -0.48001 - 8 LEU 12 LEU 54 -0.65976 - 9 GLY 13 THR 22 -0.39842 - 10 GLY 13 VAL 53 -0.54656 - 11 ILE 14 MET 21 -0.41263 - 12 GLU 15 VAL 20 -0.78668 - 13 THR 16 GLY 18 -1.32205 - 14 THR 16 LEU 221 -0.32411 - 15 GLY 19 ARG 60 -0.67705 - 16 VAL 20 LYS 59 -0.45300 - 17 ALA 26 ASN 28 -0.53204 - 18 PRO 32 ILE 91 -0.34940 - 19 THR 33 ASP 90 -0.46454 - 20 LYS 34 PHE 89 -0.44438 - 21 HIS 35 THR 88 -0.44751 - 22 SER 36 VAL 87 -0.43693 - 23 PHE 39 ARG 219 -0.89354 - 24 THR 41 LEU 220 -0.30628 - 25 ALA 42 ARG 80 -0.33788 - 26 GLU 43 ASN 45 -0.63311 - 27 GLU 43 PRO 79 -0.81187 - 28 ASP 44 ALA 78 -0.30065 - 29 SER 47 GLY 74 -0.37559 - 30 ALA 48 LEU 72 -0.42767 - 31 VAL 49 THR 223 -0.80175 - 32 SER 50 PHE 70 -0.67297 - 33 ILE 51 GLN 69 -0.84790 - 34 HIS 52 GLY 68 -0.64123 - 35 VAL 53 SER 66 -0.92072 - 36 LEU 54 LYS 65 -0.57620 - 37 GLN 55 ASN 64 -0.31477 - 38 ARG 60 ALA 62 -0.94872 - 39 ALA 61 ASP 63 -0.84599 - 40 ILE 85 ALA 101 -0.50999 - 41 PHE 89 HIS 98 -0.43773 - 42 ASP 90 LEU 97 -0.70190 - 43 ILE 91 GLY 95 -0.48750 - 44 ASP 92 ASP 94 -0.95375 - 45 ILE 96 ILE 114 -0.35492 - 46 LEU 97 THR 113 -0.50829 - 47 HIS 98 ILE 112 -0.54955 - 48 VAL 99 LYS 111 -0.49046 - 49 SER 100 GLN 110 -0.52080 - 50 ALA 101 LYS 108 -0.34219 - 51 LYS 102 GLY 107 -0.55582 - 52 ASP 103 ASN 105 -0.71400 - 53 LYS 115 SER 117 -0.88514 - 54 LEU 120 GLU 124 -0.44791 - 55 ASN 121 ASP 123 -1.09975 - 56 ASN 121 GLU 124 -0.69452 - 57 GLU 122 GLU 124 -1.75470 - 58 GLU 122 ILE 125 -0.54276 - 59 ASP 123 ILE 125 -0.96200 - 60 ASP 123 GLN 126 -0.42202 - 61 GLU 124 GLN 126 -1.31927 - 62 GLU 124 LYS 127 -0.65743 - 63 ILE 125 LYS 127 -1.71820 - 64 ILE 125 MET 128 -0.42465 - 65 GLN 126 MET 128 -1.33575 - 66 GLN 126 VAL 129 -0.67738 - 67 LYS 127 VAL 129 -1.38192 - 68 LYS 127 ARG 130 -0.46865 - 69 MET 128 ARG 130 -0.72343 - 70 MET 128 ASP 131 -0.41321 - 71 VAL 129 ASP 131 -1.10307 - 72 ASP 131 GLU 133 -1.25048 - 73 ASP 131 ALA 134 -0.41274 - 74 ALA 132 ALA 134 -0.84811 - 75 ALA 132 ASN 135 -0.65459 - 76 GLU 133 ASN 135 -1.84801 - 77 ASN 135 GLU 137 -1.08427 - 78 ASN 135 ALA 138 -0.46456 - 79 ALA 136 ALA 138 -1.09592 - 80 ALA 136 ASP 139 -0.56842 - 81 GLU 137 ASP 139 -2.09867 - 82 GLU 137 ARG 140 -0.70908 - 83 ALA 138 ARG 140 -1.25195 - 84 ALA 138 LYS 141 -0.62062 - 85 ASP 139 LYS 141 -1.17161 - 86 ASP 139 PHE 142 -0.34925 - 87 ARG 140 PHE 142 -0.63762 - 88 ARG 140 GLU 143 -0.43317 - 89 LYS 141 GLU 143 -1.44333 - 90 LYS 141 GLU 144 -0.40350 - 91 PHE 142 GLU 144 -0.85598 - 92 PHE 142 LEU 145 -0.40643 - 93 GLU 143 LEU 145 -1.68754 - 94 GLU 143 VAL 146 -0.43243 - 95 GLU 144 VAL 146 -0.71464 - 96 GLU 144 GLN 147 -0.37572 - 97 LEU 145 GLN 147 -1.19824 - 98 LEU 145 THR 148 -0.37406 - 99 VAL 146 THR 148 -0.67815 -100 VAL 146 ARG 149 -0.42070 -101 GLN 147 ARG 149 -1.13238 -102 GLN 147 ASN 150 -0.44123 -103 THR 148 ASN 150 -0.89118 -104 THR 148 GLN 151 -0.32608 -105 ARG 149 GLN 151 -1.64029 -106 ARG 149 GLY 152 -0.55533 -107 ASN 150 GLY 152 -1.13259 -108 ASN 150 ASP 153 -0.35572 -109 GLN 151 ASP 153 -1.10259 -110 GLN 151 HIS 154 -0.55457 -111 GLY 152 HIS 154 -1.83384 -112 GLY 152 LEU 155 -0.76112 -113 ASP 153 LEU 155 -1.27434 -114 ASP 153 LEU 156 -0.54141 -115 HIS 154 LEU 156 -1.03801 -116 HIS 154 HIS 157 -0.52459 -117 LEU 155 HIS 157 -0.94582 -118 LEU 155 SER 158 -0.50008 -119 LEU 156 SER 158 -0.99242 -120 LEU 156 THR 159 -0.56639 -121 HIS 157 THR 159 -1.02455 -122 SER 158 LYS 161 -0.31510 -123 THR 159 LYS 161 -1.16281 -124 THR 159 GLN 162 -0.30433 -125 ARG 160 GLN 162 -0.52623 -126 LYS 161 VAL 163 -1.51679 -127 LYS 161 GLU 164 -0.41630 -128 GLN 162 GLU 164 -0.76111 -129 GLN 162 GLU 165 -0.31041 -130 VAL 163 GLU 165 -1.11623 -131 VAL 163 ALA 166 -0.46798 -132 GLU 164 ALA 166 -1.41861 -133 ALA 166 ASP 168 -1.04268 -134 ALA 166 LYS 169 -0.48454 -135 GLY 167 LYS 169 -0.72358 -136 PRO 171 ASP 173 -1.24233 -137 PRO 171 ASP 174 -0.63505 -138 ALA 172 ASP 174 -1.33145 -139 ALA 172 LYS 175 -0.45253 -140 ASP 173 LYS 175 -0.85023 -141 ASP 174 THR 176 -0.80119 -142 LYS 175 ALA 177 -0.79847 -143 LYS 175 ILE 178 -0.40399 -144 THR 176 ILE 178 -1.02741 -145 THR 176 GLU 179 -0.40849 -146 ALA 177 GLU 179 -1.00455 -147 ALA 177 SER 180 -0.55207 -148 ILE 178 SER 180 -1.41340 -149 ILE 178 ALA 181 -0.61736 -150 GLU 179 ALA 181 -1.01950 -151 GLU 179 LEU 182 -0.39538 -152 SER 180 LEU 182 -1.00442 -153 SER 180 THR 183 -0.40543 -154 ALA 181 THR 183 -1.10366 -155 ALA 181 ALA 184 -0.47876 -156 LEU 182 ALA 184 -1.13942 -157 LEU 182 LEU 185 -0.50665 -158 THR 183 LEU 185 -1.20313 -159 THR 183 GLU 186 -0.45037 -160 ALA 184 GLU 186 -1.10755 -161 ALA 184 THR 187 -0.55705 -162 LEU 185 THR 187 -1.29560 -163 LEU 185 ALA 188 -0.53922 -164 GLU 186 ALA 188 -1.06577 -165 GLU 186 LEU 189 -0.35183 -166 THR 187 LEU 189 -1.08350 -167 ALA 188 LYS 190 -0.72472 -168 ASP 193 ALA 195 -1.09130 -169 ASP 193 ALA 196 -0.41696 -170 LYS 194 ALA 196 -1.08350 -171 LYS 194 ILE 197 -0.57344 -172 ALA 195 ILE 197 -1.37731 -173 ALA 195 GLU 198 -0.80010 -174 ALA 196 GLU 198 -1.35730 -175 ALA 196 ALA 199 -0.39385 -176 ILE 197 ALA 199 -0.77117 -177 ILE 197 LYS 200 -0.37768 -178 GLU 198 LYS 200 -0.98125 -179 GLU 198 MET 201 -0.36375 -180 ALA 199 MET 201 -0.91176 -181 ALA 199 GLN 202 -0.44234 -182 LYS 200 GLN 202 -1.87327 -183 LYS 200 GLU 203 -0.59986 -184 MET 201 GLU 203 -1.16830 -185 MET 201 LEU 204 -0.52095 -186 GLN 202 LEU 204 -1.45184 -187 GLN 202 ALA 205 -0.69850 -188 GLU 203 ALA 205 -1.32640 -189 GLU 203 GLN 206 -0.38310 -190 LEU 204 GLN 206 -0.91012 -191 LEU 204 VAL 207 -0.36869 -192 ALA 205 VAL 207 -0.67283 -193 SER 208 LYS 210 -0.94853 -194 SER 208 LEU 211 -0.37026 -195 GLN 209 LEU 211 -0.82555 -196 GLN 209 MET 212 -0.34620 -197 LYS 210 MET 212 -1.20773 -198 LYS 210 GLU 213 -0.47055 -199 LEU 211 GLU 213 -1.24007 -200 LEU 211 ILE 214 -0.66481 -201 MET 212 ILE 214 -1.27146 -202 MET 212 ALA 215 -0.57338 -203 GLU 213 ALA 215 -0.95780 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 52 55 66 63 -antiparallel beta 8 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.391695806116855 1 - roznica 0.392294116859848 1 - roznica 0.392870771547668 1 - roznica 0.393424689012754 1 - roznica 0.393954808672861 1 - roznica 0.394460095965475 1 - roznica 0.394939547790166 1 - roznica 0.395392197856205 1 - roznica 0.395817121882394 1 - roznica 0.396213442556892 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ALA 42 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 PRO 79 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 ASN 45 PRO 77 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 SER 106 -180 LYS 102 GLY 107 -181 LYS 102 LYS 108 -182 ASP 103 ASN 105 -183 ASP 103 SER 106 -184 LYS 104 SER 106 -185 ASN 105 GLY 107 -186 ILE 114 ALA 116 -187 ILE 114 SER 117 -188 LYS 115 SER 117 -189 ALA 116 SER 118 -190 LEU 120 GLU 122 -191 LEU 120 ASP 123 -192 LEU 120 GLU 124 -193 ASN 121 ASP 123 -194 ASN 121 GLU 124 -195 ASN 121 ILE 125 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 ASP 123 ILE 125 -199 ASP 123 GLN 126 -200 ASP 123 LYS 127 -201 GLU 124 GLN 126 -202 GLU 124 LYS 127 -203 ILE 125 LYS 127 -204 ILE 125 MET 128 -205 GLN 126 MET 128 -206 GLN 126 VAL 129 -207 GLN 126 ARG 130 -208 LYS 127 VAL 129 -209 LYS 127 ARG 130 -210 LYS 127 ASP 131 -211 MET 128 ARG 130 -212 MET 128 ASP 131 -213 VAL 129 ASP 131 -214 VAL 129 ALA 132 -215 ARG 130 ALA 132 -216 ARG 130 GLU 133 -217 ASP 131 GLU 133 -218 ASP 131 ALA 134 -219 ASP 131 ASN 135 -220 ALA 132 ALA 134 -221 ALA 132 ASN 135 -222 GLU 133 ASN 135 -223 ALA 134 ALA 136 -224 ASN 135 GLU 137 -225 ASN 135 ALA 138 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 143 GLN 147 -246 GLU 144 VAL 146 -247 GLU 144 GLN 147 -248 LEU 145 GLN 147 -249 LEU 145 THR 148 -250 LEU 145 ARG 149 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 LYS 194 ALA 196 -348 LYS 194 ILE 197 -349 LYS 194 GLU 198 -350 ALA 195 ILE 197 -351 ALA 195 GLU 198 -352 ALA 195 ALA 199 -353 ALA 196 GLU 198 -354 ALA 196 ALA 199 -355 ILE 197 ALA 199 -356 ILE 197 LYS 200 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 LYS 200 LEU 204 -364 MET 201 GLU 203 -365 MET 201 LEU 204 -366 MET 201 ALA 205 -367 GLN 202 LEU 204 -368 GLN 202 ALA 205 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.977817641972 - VDW energy between peptide-group centers: -383.109889326726 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.58388 - 2 VAL 7 ASN 28 -0.59953 - 3 VAL 7 THR 29 -0.59056 - 4 PRO 9 LYS 27 -0.37975 - 5 LEU 10 ALA 26 -0.46550 - 6 LEU 10 GLN 55 -0.48655 - 7 SER 11 ILE 25 -0.73443 - 8 SER 11 GLN 55 -0.92277 - 9 LEU 12 THR 23 -0.47912 - 10 LEU 12 LEU 24 -0.37703 - 11 LEU 12 LEU 54 -0.66302 - 12 GLY 13 MET 21 -0.31720 - 13 GLY 13 THR 22 -0.40763 - 14 GLY 13 VAL 53 -0.54941 - 15 ILE 14 MET 21 -0.41400 - 16 GLU 15 GLY 19 -0.48188 - 17 GLU 15 VAL 20 -0.78159 - 18 THR 16 GLY 18 -1.30794 - 19 THR 16 LEU 221 -0.32629 - 20 GLY 19 ARG 60 -0.67427 - 21 VAL 20 LYS 59 -0.45515 - 22 VAL 20 ARG 60 -0.61537 - 23 ALA 26 ASN 28 -0.53172 - 24 PRO 32 ILE 91 -0.34731 - 25 THR 33 ASP 90 -0.46199 - 26 LYS 34 THR 88 -0.31600 - 27 LYS 34 PHE 89 -0.43985 - 28 HIS 35 THR 88 -0.44523 - 29 SER 36 VAL 87 -0.44131 - 30 PHE 39 ARG 219 -0.89040 - 31 THR 41 ARG 80 -0.31791 - 32 THR 41 LEU 220 -0.31774 - 33 ALA 42 ARG 80 -0.34753 - 34 GLU 43 ASN 45 -0.63723 - 35 GLU 43 PRO 79 -0.84315 - 36 ASP 44 ALA 78 -0.30247 - 37 SER 47 ASP 73 -0.31946 - 38 SER 47 GLY 74 -0.37790 - 39 ALA 48 LEU 72 -0.43356 - 40 VAL 49 THR 223 -0.80427 - 41 SER 50 PHE 70 -0.67258 - 42 ILE 51 GLN 69 -0.84488 - 43 HIS 52 GLY 68 -0.63610 - 44 VAL 53 SER 66 -0.91039 - 45 LEU 54 ASN 64 -0.33659 - 46 LEU 54 LYS 65 -0.57146 - 47 GLN 55 ASN 64 -0.31560 - 48 ARG 60 ALA 62 -0.94801 - 49 ALA 61 ASP 63 -0.84414 - 50 ILE 85 ALA 101 -0.50359 - 51 ILE 85 LYS 102 -0.31933 - 52 GLU 86 ALA 101 -0.30829 - 53 PHE 89 HIS 98 -0.43678 - 54 ASP 90 LEU 97 -0.70361 - 55 ILE 91 GLY 95 -0.48814 - 56 ILE 91 ILE 96 -0.42792 - 57 ASP 92 ASP 94 -0.95351 - 58 ILE 96 ILE 114 -0.35425 - 59 LEU 97 THR 113 -0.51000 - 60 HIS 98 ILE 112 -0.54668 - 61 VAL 99 LYS 111 -0.49003 - 62 SER 100 GLU 109 -0.42127 - 63 SER 100 GLN 110 -0.52797 - 64 ALA 101 LYS 108 -0.34004 - 65 ALA 101 GLU 109 -0.30691 - 66 LYS 102 GLY 107 -0.54642 - 67 ASP 103 ASN 105 -0.72573 - 68 LYS 115 SER 117 -0.88797 - 69 LEU 120 GLU 124 -0.45889 - 70 ASN 121 ASP 123 -1.10718 - 71 ASN 121 GLU 124 -0.72460 - 72 GLU 122 GLU 124 -1.83074 - 73 GLU 122 ILE 125 -0.55017 - 74 ASP 123 ILE 125 -0.94470 - 75 ASP 123 GLN 126 -0.41191 - 76 GLU 124 GLN 126 -1.25157 - 77 GLU 124 LYS 127 -0.65560 - 78 ILE 125 LYS 127 -1.77435 - 79 ILE 125 MET 128 -0.42561 - 80 GLN 126 MET 128 -1.36093 - 81 GLN 126 VAL 129 -0.68531 - 82 LYS 127 VAL 129 -1.32515 - 83 LYS 127 ARG 130 -0.45675 - 84 MET 128 ARG 130 -0.71012 - 85 MET 128 ASP 131 -0.41142 - 86 VAL 129 ASP 131 -1.10826 - 87 ASP 131 GLU 133 -1.19716 - 88 ASP 131 ALA 134 -0.40244 - 89 ALA 132 ALA 134 -0.82946 - 90 ALA 132 ASN 135 -0.67317 - 91 GLU 133 ASN 135 -1.96549 - 92 ASN 135 GLU 137 -1.05568 - 93 ASN 135 ALA 138 -0.45875 - 94 ALA 136 ALA 138 -1.08820 - 95 ALA 136 ASP 139 -0.57038 - 96 GLU 137 ASP 139 -2.16793 - 97 GLU 137 ARG 140 -0.72139 - 98 ALA 138 ARG 140 -1.24117 - 99 ALA 138 LYS 141 -0.62689 -100 ASP 139 LYS 141 -1.17847 -101 ASP 139 PHE 142 -0.34374 -102 ARG 140 PHE 142 -0.63096 -103 ARG 140 GLU 143 -0.42767 -104 LYS 141 GLU 143 -1.41225 -105 LYS 141 GLU 144 -0.40385 -106 PHE 142 GLU 144 -0.86121 -107 PHE 142 LEU 145 -0.40865 -108 GLU 143 LEU 145 -1.76183 -109 GLU 143 VAL 146 -0.43797 -110 GLU 144 VAL 146 -0.69955 -111 GLU 144 GLN 147 -0.37698 -112 LEU 145 GLN 147 -1.21228 -113 LEU 145 THR 148 -0.36709 -114 VAL 146 THR 148 -0.67157 -115 VAL 146 ARG 149 -0.41244 -116 GLN 147 ARG 149 -1.09492 -117 GLN 147 ASN 150 -0.43400 -118 THR 148 ASN 150 -0.88492 -119 THR 148 GLN 151 -0.32349 -120 ARG 149 GLN 151 -1.71591 -121 ARG 149 GLY 152 -0.56859 -122 ASN 150 GLY 152 -1.12529 -123 ASN 150 ASP 153 -0.35255 -124 GLN 151 ASP 153 -1.09495 -125 GLN 151 HIS 154 -0.55172 -126 GLY 152 HIS 154 -1.84637 -127 GLY 152 LEU 155 -0.76353 -128 ASP 153 LEU 155 -1.28017 -129 ASP 153 LEU 156 -0.54467 -130 HIS 154 LEU 156 -1.03781 -131 HIS 154 HIS 157 -0.52413 -132 LEU 155 HIS 157 -0.94786 -133 LEU 155 SER 158 -0.49762 -134 LEU 156 SER 158 -0.98845 -135 LEU 156 THR 159 -0.56960 -136 HIS 157 THR 159 -1.02149 -137 SER 158 LYS 161 -0.30745 -138 THR 159 LYS 161 -1.14074 -139 THR 159 GLN 162 -0.30679 -140 ARG 160 GLN 162 -0.52489 -141 LYS 161 VAL 163 -1.59435 -142 LYS 161 GLU 164 -0.41979 -143 GLN 162 GLU 164 -0.71638 -144 GLN 162 GLU 165 -0.30286 -145 VAL 163 GLU 165 -1.09516 -146 VAL 163 ALA 166 -0.46441 -147 GLU 164 ALA 166 -1.43460 -148 ALA 166 ASP 168 -1.04939 -149 ALA 166 LYS 169 -0.49216 -150 GLY 167 LYS 169 -0.72836 -151 PRO 171 ASP 173 -1.24536 -152 PRO 171 ASP 174 -0.63881 -153 ALA 172 ASP 174 -1.33771 -154 ALA 172 LYS 175 -0.45216 -155 ASP 173 LYS 175 -0.84754 -156 ASP 174 THR 176 -0.79763 -157 LYS 175 ALA 177 -0.79968 -158 LYS 175 ILE 178 -0.40604 -159 THR 176 ILE 178 -1.03711 -160 THR 176 GLU 179 -0.41087 -161 ALA 177 GLU 179 -1.00615 -162 ALA 177 SER 180 -0.55497 -163 ILE 178 SER 180 -1.42305 -164 ILE 178 ALA 181 -0.61590 -165 GLU 179 ALA 181 -1.01875 -166 GLU 179 LEU 182 -0.39492 -167 SER 180 LEU 182 -1.00234 -168 SER 180 THR 183 -0.40606 -169 ALA 181 THR 183 -1.11500 -170 ALA 181 ALA 184 -0.48112 -171 LEU 182 ALA 184 -1.14416 -172 LEU 182 LEU 185 -0.50714 -173 THR 183 LEU 185 -1.20275 -174 THR 183 GLU 186 -0.45325 -175 ALA 184 GLU 186 -1.12214 -176 ALA 184 THR 187 -0.56207 -177 LEU 185 THR 187 -1.30384 -178 LEU 185 ALA 188 -0.54258 -179 GLU 186 ALA 188 -1.06938 -180 GLU 186 LEU 189 -0.35191 -181 THR 187 LEU 189 -1.07985 -182 ALA 188 LYS 190 -0.72687 -183 ASP 193 ALA 195 -1.08621 -184 ASP 193 ALA 196 -0.41533 -185 LYS 194 ALA 196 -1.07865 -186 LYS 194 ILE 197 -0.57225 -187 ALA 195 ILE 197 -1.38463 -188 ALA 195 GLU 198 -0.81043 -189 ALA 196 GLU 198 -1.36779 -190 ALA 196 ALA 199 -0.40056 -191 ILE 197 ALA 199 -0.78376 -192 ILE 197 LYS 200 -0.37490 -193 GLU 198 LYS 200 -0.95283 -194 GLU 198 MET 201 -0.35800 -195 ALA 199 MET 201 -0.91653 -196 ALA 199 GLN 202 -0.43742 -197 LYS 200 GLN 202 -1.88663 -198 LYS 200 GLU 203 -0.60441 -199 MET 201 GLU 203 -1.18521 -200 MET 201 LEU 204 -0.52576 -201 GLN 202 LEU 204 -1.46224 -202 GLN 202 ALA 205 -0.70038 -203 GLU 203 ALA 205 -1.32633 -204 GLU 203 GLN 206 -0.38327 -205 LEU 204 GLN 206 -0.91308 -206 LEU 204 VAL 207 -0.36612 -207 ALA 205 VAL 207 -0.66968 -208 SER 208 LYS 210 -0.95232 -209 SER 208 LEU 211 -0.37167 -210 GLN 209 LEU 211 -0.82979 -211 GLN 209 MET 212 -0.34676 -212 LYS 210 MET 212 -1.20025 -213 LYS 210 GLU 213 -0.47126 -214 LEU 211 GLU 213 -1.24928 -215 LEU 211 ILE 214 -0.67301 -216 MET 212 ILE 214 -1.27950 -217 MET 212 ALA 215 -0.57766 -218 GLU 213 ALA 215 -0.96023 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.58388 - 2 VAL 7 ASN 28 -0.59953 - 3 PRO 9 LYS 27 -0.37975 - 4 LEU 10 ALA 26 -0.46550 - 5 SER 11 ILE 25 -0.73443 - 6 SER 11 GLN 55 -0.92277 - 7 LEU 12 THR 23 -0.47912 - 8 LEU 12 LEU 54 -0.66302 - 9 GLY 13 THR 22 -0.40763 - 10 GLY 13 VAL 53 -0.54941 - 11 ILE 14 MET 21 -0.41400 - 12 GLU 15 VAL 20 -0.78159 - 13 THR 16 GLY 18 -1.30794 - 14 THR 16 LEU 221 -0.32629 - 15 GLY 19 ARG 60 -0.67427 - 16 VAL 20 LYS 59 -0.45515 - 17 ALA 26 ASN 28 -0.53172 - 18 PRO 32 ILE 91 -0.34731 - 19 THR 33 ASP 90 -0.46199 - 20 LYS 34 PHE 89 -0.43985 - 21 HIS 35 THR 88 -0.44523 - 22 SER 36 VAL 87 -0.44131 - 23 PHE 39 ARG 219 -0.89040 - 24 THR 41 LEU 220 -0.31774 - 25 ALA 42 ARG 80 -0.34753 - 26 GLU 43 ASN 45 -0.63723 - 27 GLU 43 PRO 79 -0.84315 - 28 ASP 44 ALA 78 -0.30247 - 29 SER 47 GLY 74 -0.37790 - 30 ALA 48 LEU 72 -0.43356 - 31 VAL 49 THR 223 -0.80427 - 32 SER 50 PHE 70 -0.67258 - 33 ILE 51 GLN 69 -0.84488 - 34 HIS 52 GLY 68 -0.63610 - 35 VAL 53 SER 66 -0.91039 - 36 LEU 54 LYS 65 -0.57146 - 37 GLN 55 ASN 64 -0.31560 - 38 ARG 60 ALA 62 -0.94801 - 39 ALA 61 ASP 63 -0.84414 - 40 ILE 85 ALA 101 -0.50359 - 41 PHE 89 HIS 98 -0.43678 - 42 ASP 90 LEU 97 -0.70361 - 43 ILE 91 GLY 95 -0.48814 - 44 ASP 92 ASP 94 -0.95351 - 45 ILE 96 ILE 114 -0.35425 - 46 LEU 97 THR 113 -0.51000 - 47 HIS 98 ILE 112 -0.54668 - 48 VAL 99 LYS 111 -0.49003 - 49 SER 100 GLN 110 -0.52797 - 50 ALA 101 LYS 108 -0.34004 - 51 LYS 102 GLY 107 -0.54642 - 52 ASP 103 ASN 105 -0.72573 - 53 LYS 115 SER 117 -0.88797 - 54 LEU 120 GLU 124 -0.45889 - 55 ASN 121 ASP 123 -1.10718 - 56 ASN 121 GLU 124 -0.72460 - 57 GLU 122 GLU 124 -1.83074 - 58 GLU 122 ILE 125 -0.55017 - 59 ASP 123 ILE 125 -0.94470 - 60 ASP 123 GLN 126 -0.41191 - 61 GLU 124 GLN 126 -1.25157 - 62 GLU 124 LYS 127 -0.65560 - 63 ILE 125 LYS 127 -1.77435 - 64 ILE 125 MET 128 -0.42561 - 65 GLN 126 MET 128 -1.36093 - 66 GLN 126 VAL 129 -0.68531 - 67 LYS 127 VAL 129 -1.32515 - 68 LYS 127 ARG 130 -0.45675 - 69 MET 128 ARG 130 -0.71012 - 70 MET 128 ASP 131 -0.41142 - 71 VAL 129 ASP 131 -1.10826 - 72 ASP 131 GLU 133 -1.19716 - 73 ASP 131 ALA 134 -0.40244 - 74 ALA 132 ALA 134 -0.82946 - 75 ALA 132 ASN 135 -0.67317 - 76 GLU 133 ASN 135 -1.96549 - 77 ASN 135 GLU 137 -1.05568 - 78 ASN 135 ALA 138 -0.45875 - 79 ALA 136 ALA 138 -1.08820 - 80 ALA 136 ASP 139 -0.57038 - 81 GLU 137 ASP 139 -2.16793 - 82 GLU 137 ARG 140 -0.72139 - 83 ALA 138 ARG 140 -1.24117 - 84 ALA 138 LYS 141 -0.62689 - 85 ASP 139 LYS 141 -1.17847 - 86 ASP 139 PHE 142 -0.34374 - 87 ARG 140 PHE 142 -0.63096 - 88 ARG 140 GLU 143 -0.42767 - 89 LYS 141 GLU 143 -1.41225 - 90 LYS 141 GLU 144 -0.40385 - 91 PHE 142 GLU 144 -0.86121 - 92 PHE 142 LEU 145 -0.40865 - 93 GLU 143 LEU 145 -1.76183 - 94 GLU 143 VAL 146 -0.43797 - 95 GLU 144 VAL 146 -0.69955 - 96 GLU 144 GLN 147 -0.37698 - 97 LEU 145 GLN 147 -1.21228 - 98 LEU 145 THR 148 -0.36709 - 99 VAL 146 THR 148 -0.67157 -100 VAL 146 ARG 149 -0.41244 -101 GLN 147 ARG 149 -1.09492 -102 GLN 147 ASN 150 -0.43400 -103 THR 148 ASN 150 -0.88492 -104 THR 148 GLN 151 -0.32349 -105 ARG 149 GLN 151 -1.71591 -106 ARG 149 GLY 152 -0.56859 -107 ASN 150 GLY 152 -1.12529 -108 ASN 150 ASP 153 -0.35255 -109 GLN 151 ASP 153 -1.09495 -110 GLN 151 HIS 154 -0.55172 -111 GLY 152 HIS 154 -1.84637 -112 GLY 152 LEU 155 -0.76353 -113 ASP 153 LEU 155 -1.28017 -114 ASP 153 LEU 156 -0.54467 -115 HIS 154 LEU 156 -1.03781 -116 HIS 154 HIS 157 -0.52413 -117 LEU 155 HIS 157 -0.94786 -118 LEU 155 SER 158 -0.49762 -119 LEU 156 SER 158 -0.98845 -120 LEU 156 THR 159 -0.56960 -121 HIS 157 THR 159 -1.02149 -122 SER 158 LYS 161 -0.30745 -123 THR 159 LYS 161 -1.14074 -124 THR 159 GLN 162 -0.30679 -125 ARG 160 GLN 162 -0.52489 -126 LYS 161 VAL 163 -1.59435 -127 LYS 161 GLU 164 -0.41979 -128 GLN 162 GLU 164 -0.71638 -129 GLN 162 GLU 165 -0.30286 -130 VAL 163 GLU 165 -1.09516 -131 VAL 163 ALA 166 -0.46441 -132 GLU 164 ALA 166 -1.43460 -133 ALA 166 ASP 168 -1.04939 -134 ALA 166 LYS 169 -0.49216 -135 GLY 167 LYS 169 -0.72836 -136 PRO 171 ASP 173 -1.24536 -137 PRO 171 ASP 174 -0.63881 -138 ALA 172 ASP 174 -1.33771 -139 ALA 172 LYS 175 -0.45216 -140 ASP 173 LYS 175 -0.84754 -141 ASP 174 THR 176 -0.79763 -142 LYS 175 ALA 177 -0.79968 -143 LYS 175 ILE 178 -0.40604 -144 THR 176 ILE 178 -1.03711 -145 THR 176 GLU 179 -0.41087 -146 ALA 177 GLU 179 -1.00615 -147 ALA 177 SER 180 -0.55497 -148 ILE 178 SER 180 -1.42305 -149 ILE 178 ALA 181 -0.61590 -150 GLU 179 ALA 181 -1.01875 -151 GLU 179 LEU 182 -0.39492 -152 SER 180 LEU 182 -1.00234 -153 SER 180 THR 183 -0.40606 -154 ALA 181 THR 183 -1.11500 -155 ALA 181 ALA 184 -0.48112 -156 LEU 182 ALA 184 -1.14416 -157 LEU 182 LEU 185 -0.50714 -158 THR 183 LEU 185 -1.20275 -159 THR 183 GLU 186 -0.45325 -160 ALA 184 GLU 186 -1.12214 -161 ALA 184 THR 187 -0.56207 -162 LEU 185 THR 187 -1.30384 -163 LEU 185 ALA 188 -0.54258 -164 GLU 186 ALA 188 -1.06938 -165 GLU 186 LEU 189 -0.35191 -166 THR 187 LEU 189 -1.07985 -167 ALA 188 LYS 190 -0.72687 -168 ASP 193 ALA 195 -1.08621 -169 ASP 193 ALA 196 -0.41533 -170 LYS 194 ALA 196 -1.07865 -171 LYS 194 ILE 197 -0.57225 -172 ALA 195 ILE 197 -1.38463 -173 ALA 195 GLU 198 -0.81043 -174 ALA 196 GLU 198 -1.36779 -175 ALA 196 ALA 199 -0.40056 -176 ILE 197 ALA 199 -0.78376 -177 ILE 197 LYS 200 -0.37490 -178 GLU 198 LYS 200 -0.95283 -179 GLU 198 MET 201 -0.35800 -180 ALA 199 MET 201 -0.91653 -181 ALA 199 GLN 202 -0.43742 -182 LYS 200 GLN 202 -1.88663 -183 LYS 200 GLU 203 -0.60441 -184 MET 201 GLU 203 -1.18521 -185 MET 201 LEU 204 -0.52576 -186 GLN 202 LEU 204 -1.46224 -187 GLN 202 ALA 205 -0.70038 -188 GLU 203 ALA 205 -1.32633 -189 GLU 203 GLN 206 -0.38327 -190 LEU 204 GLN 206 -0.91308 -191 LEU 204 VAL 207 -0.36612 -192 ALA 205 VAL 207 -0.66968 -193 SER 208 LYS 210 -0.95232 -194 SER 208 LEU 211 -0.37167 -195 GLN 209 LEU 211 -0.82979 -196 GLN 209 MET 212 -0.34676 -197 LYS 210 MET 212 -1.20025 -198 LYS 210 GLU 213 -0.47126 -199 LEU 211 GLU 213 -1.24928 -200 LEU 211 ILE 214 -0.67301 -201 MET 212 ILE 214 -1.27950 -202 MET 212 ALA 215 -0.57766 -203 GLU 213 ALA 215 -0.96023 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 52 55 66 63 -antiparallel beta 8 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.396580186564564 1 - roznica 0.396916732271856 1 - roznica 0.397222369702775 1 - roznica 0.397496452057442 1 - roznica 0.397738398646698 1 - roznica 0.397947697374408 1 - roznica 0.398123906825509 1 - roznica 0.398266658081128 1 - roznica 0.398375656366600 1 -Velocities reset to random values, time 5.00 -Momenta zeroed out, time 5.00 - roznica 0.398446334030061 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 PRO 79 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 ASN 45 PRO 77 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 SER 106 -180 LYS 102 GLY 107 -181 LYS 102 LYS 108 -182 ASP 103 ASN 105 -183 ASP 103 SER 106 -184 LYS 104 SER 106 -185 ASN 105 GLY 107 -186 ILE 114 ALA 116 -187 ILE 114 SER 117 -188 LYS 115 SER 117 -189 ALA 116 SER 118 -190 LEU 120 GLU 122 -191 LEU 120 ASP 123 -192 LEU 120 GLU 124 -193 ASN 121 ASP 123 -194 ASN 121 GLU 124 -195 ASN 121 ILE 125 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 ASP 123 ILE 125 -199 ASP 123 GLN 126 -200 ASP 123 LYS 127 -201 GLU 124 GLN 126 -202 GLU 124 LYS 127 -203 ILE 125 LYS 127 -204 ILE 125 MET 128 -205 GLN 126 MET 128 -206 GLN 126 VAL 129 -207 GLN 126 ARG 130 -208 LYS 127 VAL 129 -209 LYS 127 ARG 130 -210 LYS 127 ASP 131 -211 MET 128 ARG 130 -212 MET 128 ASP 131 -213 VAL 129 ASP 131 -214 VAL 129 ALA 132 -215 ARG 130 ALA 132 -216 ARG 130 GLU 133 -217 ASP 131 GLU 133 -218 ASP 131 ALA 134 -219 ASP 131 ASN 135 -220 ALA 132 ALA 134 -221 ALA 132 ASN 135 -222 GLU 133 ASN 135 -223 ALA 134 ALA 136 -224 ASN 135 GLU 137 -225 ASN 135 ALA 138 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 143 GLN 147 -246 GLU 144 VAL 146 -247 GLU 144 GLN 147 -248 LEU 145 GLN 147 -249 LEU 145 THR 148 -250 LEU 145 ARG 149 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 LYS 194 ALA 196 -348 LYS 194 ILE 197 -349 LYS 194 GLU 198 -350 ALA 195 ILE 197 -351 ALA 195 GLU 198 -352 ALA 195 ALA 199 -353 ALA 196 GLU 198 -354 ALA 196 ALA 199 -355 ILE 197 ALA 199 -356 ILE 197 LYS 200 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 LYS 200 LEU 204 -364 MET 201 GLU 203 -365 MET 201 LEU 204 -366 MET 201 ALA 205 -367 GLN 202 LEU 204 -368 GLN 202 ALA 205 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.171460571083 - VDW energy between peptide-group centers: -381.831007021835 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.57590 - 2 VAL 7 ASN 28 -0.59096 - 3 VAL 7 THR 29 -0.58653 - 4 PRO 9 LYS 27 -0.37655 - 5 LEU 10 ALA 26 -0.46839 - 6 LEU 10 GLN 55 -0.48657 - 7 SER 11 ILE 25 -0.72940 - 8 SER 11 GLN 55 -0.92110 - 9 LEU 12 THR 23 -0.47824 - 10 LEU 12 LEU 24 -0.37982 - 11 LEU 12 LEU 54 -0.66957 - 12 GLY 13 MET 21 -0.32372 - 13 GLY 13 THR 22 -0.41509 - 14 GLY 13 VAL 53 -0.55176 - 15 ILE 14 MET 21 -0.41329 - 16 GLU 15 GLY 19 -0.48044 - 17 GLU 15 VAL 20 -0.78216 - 18 THR 16 GLY 18 -1.29829 - 19 THR 16 LEU 221 -0.32647 - 20 GLY 19 ARG 60 -0.67369 - 21 VAL 20 LYS 59 -0.45574 - 22 VAL 20 ARG 60 -0.61022 - 23 ALA 26 ASN 28 -0.53261 - 24 PRO 32 ILE 91 -0.34667 - 25 THR 33 ASP 90 -0.46023 - 26 LYS 34 THR 88 -0.31261 - 27 LYS 34 PHE 89 -0.43643 - 28 HIS 35 THR 88 -0.44498 - 29 SER 36 VAL 87 -0.44504 - 30 PHE 39 ARG 219 -0.88527 - 31 THR 41 ARG 80 -0.31809 - 32 THR 41 LEU 220 -0.32853 - 33 ALA 42 ARG 80 -0.35035 - 34 GLU 43 ASN 45 -0.64535 - 35 GLU 43 PRO 79 -0.85066 - 36 ASP 44 ALA 78 -0.30371 - 37 SER 47 ASP 73 -0.31946 - 38 SER 47 GLY 74 -0.37897 - 39 ALA 48 LEU 72 -0.43899 - 40 VAL 49 THR 223 -0.80534 - 41 SER 50 PHE 70 -0.67539 - 42 ILE 51 GLN 69 -0.84384 - 43 HIS 52 GLY 68 -0.63053 - 44 VAL 53 SER 66 -0.89930 - 45 LEU 54 ASN 64 -0.33375 - 46 LEU 54 LYS 65 -0.56733 - 47 GLN 55 ASN 64 -0.31624 - 48 ARG 60 ALA 62 -0.94562 - 49 ALA 61 ASP 63 -0.84371 - 50 ILE 85 ALA 101 -0.49550 - 51 ILE 85 LYS 102 -0.31508 - 52 GLU 86 ALA 101 -0.31453 - 53 PHE 89 HIS 98 -0.43657 - 54 ASP 90 LEU 97 -0.70450 - 55 ILE 91 GLY 95 -0.48681 - 56 ILE 91 ILE 96 -0.42744 - 57 ASP 92 ASP 94 -0.94928 - 58 ILE 96 ILE 114 -0.35479 - 59 LEU 97 THR 113 -0.51102 - 60 HIS 98 ILE 112 -0.54530 - 61 VAL 99 LYS 111 -0.48792 - 62 SER 100 GLU 109 -0.41625 - 63 SER 100 GLN 110 -0.53725 - 64 ALA 101 LYS 108 -0.33865 - 65 ALA 101 GLU 109 -0.30679 - 66 LYS 102 GLY 107 -0.53613 - 67 ASP 103 ASN 105 -0.73305 - 68 LYS 115 SER 117 -0.88564 - 69 LEU 120 GLU 124 -0.46703 - 70 ASN 121 ASP 123 -1.11110 - 71 ASN 121 GLU 124 -0.74004 - 72 GLU 122 GLU 124 -1.86442 - 73 GLU 122 ILE 125 -0.55421 - 74 ASP 123 ILE 125 -0.93864 - 75 ASP 123 GLN 126 -0.40740 - 76 GLU 124 GLN 126 -1.20768 - 77 GLU 124 LYS 127 -0.65363 - 78 ILE 125 LYS 127 -1.81172 - 79 ILE 125 MET 128 -0.42652 - 80 GLN 126 MET 128 -1.37276 - 81 GLN 126 VAL 129 -0.68998 - 82 LYS 127 VAL 129 -1.29378 - 83 LYS 127 ARG 130 -0.44940 - 84 MET 128 ARG 130 -0.70239 - 85 MET 128 ASP 131 -0.40908 - 86 VAL 129 ASP 131 -1.10857 - 87 ASP 131 GLU 133 -1.17300 - 88 ASP 131 ALA 134 -0.39604 - 89 ALA 132 ALA 134 -0.81612 - 90 ALA 132 ASN 135 -0.67585 - 91 GLU 133 ASN 135 -2.00449 - 92 ASN 135 GLU 137 -1.05518 - 93 ASN 135 ALA 138 -0.45982 - 94 ALA 136 ALA 138 -1.08360 - 95 ALA 136 ASP 139 -0.56991 - 96 GLU 137 ASP 139 -2.18344 - 97 GLU 137 ARG 140 -0.72252 - 98 ALA 138 ARG 140 -1.23729 - 99 ALA 138 LYS 141 -0.63196 -100 ASP 139 LYS 141 -1.18612 -101 ASP 139 PHE 142 -0.34357 -102 ARG 140 PHE 142 -0.63334 -103 ARG 140 GLU 143 -0.42661 -104 LYS 141 GLU 143 -1.39047 -105 LYS 141 GLU 144 -0.40434 -106 PHE 142 GLU 144 -0.86418 -107 PHE 142 LEU 145 -0.40925 -108 GLU 143 LEU 145 -1.80418 -109 GLU 143 VAL 146 -0.44014 -110 GLU 144 VAL 146 -0.68808 -111 GLU 144 GLN 147 -0.37781 -112 LEU 145 GLN 147 -1.21977 -113 LEU 145 THR 148 -0.36225 -114 VAL 146 THR 148 -0.66607 -115 VAL 146 ARG 149 -0.40687 -116 GLN 147 ARG 149 -1.06995 -117 GLN 147 ASN 150 -0.42853 -118 THR 148 ASN 150 -0.87713 -119 THR 148 GLN 151 -0.32124 -120 ARG 149 GLN 151 -1.77418 -121 ARG 149 GLY 152 -0.57661 -122 ASN 150 GLY 152 -1.11614 -123 ASN 150 ASP 153 -0.34999 -124 GLN 151 ASP 153 -1.09063 -125 GLN 151 HIS 154 -0.54942 -126 GLY 152 HIS 154 -1.85485 -127 GLY 152 LEU 155 -0.76602 -128 ASP 153 LEU 155 -1.28651 -129 ASP 153 LEU 156 -0.54848 -130 HIS 154 LEU 156 -1.03994 -131 HIS 154 HIS 157 -0.52488 -132 LEU 155 HIS 157 -0.95312 -133 LEU 155 SER 158 -0.49556 -134 LEU 156 SER 158 -0.98233 -135 LEU 156 THR 159 -0.56796 -136 HIS 157 THR 159 -1.01877 -137 SER 158 LYS 161 -0.30566 -138 THR 159 LYS 161 -1.13374 -139 THR 159 GLN 162 -0.31086 -140 ARG 160 GLN 162 -0.52565 -141 LYS 161 VAL 163 -1.63936 -142 LYS 161 GLU 164 -0.42101 -143 GLN 162 GLU 164 -0.68592 -144 VAL 163 GLU 165 -1.08522 -145 VAL 163 ALA 166 -0.46124 -146 GLU 164 ALA 166 -1.43703 -147 ALA 166 ASP 168 -1.05473 -148 ALA 166 LYS 169 -0.49768 -149 GLY 167 LYS 169 -0.72978 -150 PRO 171 ASP 173 -1.24610 -151 PRO 171 ASP 174 -0.64185 -152 ALA 172 ASP 174 -1.34485 -153 ALA 172 LYS 175 -0.45190 -154 ASP 173 LYS 175 -0.84505 -155 ASP 174 THR 176 -0.79477 -156 LYS 175 ALA 177 -0.80346 -157 LYS 175 ILE 178 -0.40907 -158 THR 176 ILE 178 -1.04487 -159 THR 176 GLU 179 -0.41236 -160 ALA 177 GLU 179 -1.00752 -161 ALA 177 SER 180 -0.55540 -162 ILE 178 SER 180 -1.42265 -163 ILE 178 ALA 181 -0.61398 -164 GLU 179 ALA 181 -1.02429 -165 GLU 179 LEU 182 -0.39542 -166 SER 180 LEU 182 -1.00060 -167 SER 180 THR 183 -0.40723 -168 ALA 181 THR 183 -1.12434 -169 ALA 181 ALA 184 -0.48343 -170 LEU 182 ALA 184 -1.15235 -171 LEU 182 LEU 185 -0.50768 -172 THR 183 LEU 185 -1.20003 -173 THR 183 GLU 186 -0.45549 -174 ALA 184 GLU 186 -1.13501 -175 ALA 184 THR 187 -0.56811 -176 LEU 185 THR 187 -1.31834 -177 LEU 185 ALA 188 -0.54757 -178 GLU 186 ALA 188 -1.07526 -179 GLU 186 LEU 189 -0.35241 -180 THR 187 LEU 189 -1.07404 -181 ALA 188 LYS 190 -0.72692 -182 ASP 193 ALA 195 -1.07927 -183 ASP 193 ALA 196 -0.41488 -184 LYS 194 ALA 196 -1.08184 -185 LYS 194 ILE 197 -0.57239 -186 ALA 195 ILE 197 -1.39067 -187 ALA 195 GLU 198 -0.81643 -188 ALA 196 GLU 198 -1.37477 -189 ALA 196 ALA 199 -0.40760 -190 ILE 197 ALA 199 -0.79769 -191 ILE 197 LYS 200 -0.37475 -192 GLU 198 LYS 200 -0.94017 -193 GLU 198 MET 201 -0.35416 -194 ALA 199 MET 201 -0.91414 -195 ALA 199 GLN 202 -0.43207 -196 LYS 200 GLN 202 -1.88943 -197 LYS 200 GLU 203 -0.60524 -198 MET 201 GLU 203 -1.19996 -199 MET 201 LEU 204 -0.53194 -200 GLN 202 LEU 204 -1.47427 -201 GLN 202 ALA 205 -0.70408 -202 GLU 203 ALA 205 -1.33072 -203 GLU 203 GLN 206 -0.38313 -204 LEU 204 GLN 206 -0.91262 -205 LEU 204 VAL 207 -0.36395 -206 ALA 205 VAL 207 -0.66702 -207 SER 208 LYS 210 -0.95452 -208 SER 208 LEU 211 -0.37355 -209 GLN 209 LEU 211 -0.83686 -210 GLN 209 MET 212 -0.34814 -211 LYS 210 MET 212 -1.19351 -212 LYS 210 GLU 213 -0.47119 -213 LEU 211 GLU 213 -1.25400 -214 LEU 211 ILE 214 -0.67897 -215 MET 212 ILE 214 -1.28605 -216 MET 212 ALA 215 -0.58251 -217 GLU 213 ALA 215 -0.96599 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.57590 - 2 VAL 7 ASN 28 -0.59096 - 3 PRO 9 LYS 27 -0.37655 - 4 LEU 10 ALA 26 -0.46839 - 5 SER 11 ILE 25 -0.72940 - 6 SER 11 GLN 55 -0.92110 - 7 LEU 12 THR 23 -0.47824 - 8 LEU 12 LEU 54 -0.66957 - 9 GLY 13 THR 22 -0.41509 - 10 GLY 13 VAL 53 -0.55176 - 11 ILE 14 MET 21 -0.41329 - 12 GLU 15 VAL 20 -0.78216 - 13 THR 16 GLY 18 -1.29829 - 14 THR 16 LEU 221 -0.32647 - 15 GLY 19 ARG 60 -0.67369 - 16 VAL 20 LYS 59 -0.45574 - 17 ALA 26 ASN 28 -0.53261 - 18 PRO 32 ILE 91 -0.34667 - 19 THR 33 ASP 90 -0.46023 - 20 LYS 34 PHE 89 -0.43643 - 21 HIS 35 THR 88 -0.44498 - 22 SER 36 VAL 87 -0.44504 - 23 PHE 39 ARG 219 -0.88527 - 24 THR 41 LEU 220 -0.32853 - 25 ALA 42 ARG 80 -0.35035 - 26 GLU 43 ASN 45 -0.64535 - 27 GLU 43 PRO 79 -0.85066 - 28 ASP 44 ALA 78 -0.30371 - 29 SER 47 GLY 74 -0.37897 - 30 ALA 48 LEU 72 -0.43899 - 31 VAL 49 THR 223 -0.80534 - 32 SER 50 PHE 70 -0.67539 - 33 ILE 51 GLN 69 -0.84384 - 34 HIS 52 GLY 68 -0.63053 - 35 VAL 53 SER 66 -0.89930 - 36 LEU 54 LYS 65 -0.56733 - 37 GLN 55 ASN 64 -0.31624 - 38 ARG 60 ALA 62 -0.94562 - 39 ALA 61 ASP 63 -0.84371 - 40 ILE 85 ALA 101 -0.49550 - 41 PHE 89 HIS 98 -0.43657 - 42 ASP 90 LEU 97 -0.70450 - 43 ILE 91 GLY 95 -0.48681 - 44 ASP 92 ASP 94 -0.94928 - 45 ILE 96 ILE 114 -0.35479 - 46 LEU 97 THR 113 -0.51102 - 47 HIS 98 ILE 112 -0.54530 - 48 VAL 99 LYS 111 -0.48792 - 49 SER 100 GLN 110 -0.53725 - 50 ALA 101 LYS 108 -0.33865 - 51 LYS 102 GLY 107 -0.53613 - 52 ASP 103 ASN 105 -0.73305 - 53 LYS 115 SER 117 -0.88564 - 54 LEU 120 GLU 124 -0.46703 - 55 ASN 121 ASP 123 -1.11110 - 56 ASN 121 GLU 124 -0.74004 - 57 GLU 122 GLU 124 -1.86442 - 58 GLU 122 ILE 125 -0.55421 - 59 ASP 123 ILE 125 -0.93864 - 60 ASP 123 GLN 126 -0.40740 - 61 GLU 124 GLN 126 -1.20768 - 62 GLU 124 LYS 127 -0.65363 - 63 ILE 125 LYS 127 -1.81172 - 64 ILE 125 MET 128 -0.42652 - 65 GLN 126 MET 128 -1.37276 - 66 GLN 126 VAL 129 -0.68998 - 67 LYS 127 VAL 129 -1.29378 - 68 LYS 127 ARG 130 -0.44940 - 69 MET 128 ARG 130 -0.70239 - 70 MET 128 ASP 131 -0.40908 - 71 VAL 129 ASP 131 -1.10857 - 72 ASP 131 GLU 133 -1.17300 - 73 ASP 131 ALA 134 -0.39604 - 74 ALA 132 ALA 134 -0.81612 - 75 ALA 132 ASN 135 -0.67585 - 76 GLU 133 ASN 135 -2.00449 - 77 ASN 135 GLU 137 -1.05518 - 78 ASN 135 ALA 138 -0.45982 - 79 ALA 136 ALA 138 -1.08360 - 80 ALA 136 ASP 139 -0.56991 - 81 GLU 137 ASP 139 -2.18344 - 82 GLU 137 ARG 140 -0.72252 - 83 ALA 138 ARG 140 -1.23729 - 84 ALA 138 LYS 141 -0.63196 - 85 ASP 139 LYS 141 -1.18612 - 86 ASP 139 PHE 142 -0.34357 - 87 ARG 140 PHE 142 -0.63334 - 88 ARG 140 GLU 143 -0.42661 - 89 LYS 141 GLU 143 -1.39047 - 90 LYS 141 GLU 144 -0.40434 - 91 PHE 142 GLU 144 -0.86418 - 92 PHE 142 LEU 145 -0.40925 - 93 GLU 143 LEU 145 -1.80418 - 94 GLU 143 VAL 146 -0.44014 - 95 GLU 144 VAL 146 -0.68808 - 96 GLU 144 GLN 147 -0.37781 - 97 LEU 145 GLN 147 -1.21977 - 98 LEU 145 THR 148 -0.36225 - 99 VAL 146 THR 148 -0.66607 -100 VAL 146 ARG 149 -0.40687 -101 GLN 147 ARG 149 -1.06995 -102 GLN 147 ASN 150 -0.42853 -103 THR 148 ASN 150 -0.87713 -104 THR 148 GLN 151 -0.32124 -105 ARG 149 GLN 151 -1.77418 -106 ARG 149 GLY 152 -0.57661 -107 ASN 150 GLY 152 -1.11614 -108 ASN 150 ASP 153 -0.34999 -109 GLN 151 ASP 153 -1.09063 -110 GLN 151 HIS 154 -0.54942 -111 GLY 152 HIS 154 -1.85485 -112 GLY 152 LEU 155 -0.76602 -113 ASP 153 LEU 155 -1.28651 -114 ASP 153 LEU 156 -0.54848 -115 HIS 154 LEU 156 -1.03994 -116 HIS 154 HIS 157 -0.52488 -117 LEU 155 HIS 157 -0.95312 -118 LEU 155 SER 158 -0.49556 -119 LEU 156 SER 158 -0.98233 -120 LEU 156 THR 159 -0.56796 -121 HIS 157 THR 159 -1.01877 -122 SER 158 LYS 161 -0.30566 -123 THR 159 LYS 161 -1.13374 -124 THR 159 GLN 162 -0.31086 -125 ARG 160 GLN 162 -0.52565 -126 LYS 161 VAL 163 -1.63936 -127 LYS 161 GLU 164 -0.42101 -128 GLN 162 GLU 164 -0.68592 -129 VAL 163 GLU 165 -1.08522 -130 VAL 163 ALA 166 -0.46124 -131 GLU 164 ALA 166 -1.43703 -132 ALA 166 ASP 168 -1.05473 -133 ALA 166 LYS 169 -0.49768 -134 GLY 167 LYS 169 -0.72978 -135 PRO 171 ASP 173 -1.24610 -136 PRO 171 ASP 174 -0.64185 -137 ALA 172 ASP 174 -1.34485 -138 ALA 172 LYS 175 -0.45190 -139 ASP 173 LYS 175 -0.84505 -140 ASP 174 THR 176 -0.79477 -141 LYS 175 ALA 177 -0.80346 -142 LYS 175 ILE 178 -0.40907 -143 THR 176 ILE 178 -1.04487 -144 THR 176 GLU 179 -0.41236 -145 ALA 177 GLU 179 -1.00752 -146 ALA 177 SER 180 -0.55540 -147 ILE 178 SER 180 -1.42265 -148 ILE 178 ALA 181 -0.61398 -149 GLU 179 ALA 181 -1.02429 -150 GLU 179 LEU 182 -0.39542 -151 SER 180 LEU 182 -1.00060 -152 SER 180 THR 183 -0.40723 -153 ALA 181 THR 183 -1.12434 -154 ALA 181 ALA 184 -0.48343 -155 LEU 182 ALA 184 -1.15235 -156 LEU 182 LEU 185 -0.50768 -157 THR 183 LEU 185 -1.20003 -158 THR 183 GLU 186 -0.45549 -159 ALA 184 GLU 186 -1.13501 -160 ALA 184 THR 187 -0.56811 -161 LEU 185 THR 187 -1.31834 -162 LEU 185 ALA 188 -0.54757 -163 GLU 186 ALA 188 -1.07526 -164 GLU 186 LEU 189 -0.35241 -165 THR 187 LEU 189 -1.07404 -166 ALA 188 LYS 190 -0.72692 -167 ASP 193 ALA 195 -1.07927 -168 ASP 193 ALA 196 -0.41488 -169 LYS 194 ALA 196 -1.08184 -170 LYS 194 ILE 197 -0.57239 -171 ALA 195 ILE 197 -1.39067 -172 ALA 195 GLU 198 -0.81643 -173 ALA 196 GLU 198 -1.37477 -174 ALA 196 ALA 199 -0.40760 -175 ILE 197 ALA 199 -0.79769 -176 ILE 197 LYS 200 -0.37475 -177 GLU 198 LYS 200 -0.94017 -178 GLU 198 MET 201 -0.35416 -179 ALA 199 MET 201 -0.91414 -180 ALA 199 GLN 202 -0.43207 -181 LYS 200 GLN 202 -1.88943 -182 LYS 200 GLU 203 -0.60524 -183 MET 201 GLU 203 -1.19996 -184 MET 201 LEU 204 -0.53194 -185 GLN 202 LEU 204 -1.47427 -186 GLN 202 ALA 205 -0.70408 -187 GLU 203 ALA 205 -1.33072 -188 GLU 203 GLN 206 -0.38313 -189 LEU 204 GLN 206 -0.91262 -190 LEU 204 VAL 207 -0.36395 -191 ALA 205 VAL 207 -0.66702 -192 SER 208 LYS 210 -0.95452 -193 SER 208 LEU 211 -0.37355 -194 GLN 209 LEU 211 -0.83686 -195 GLN 209 MET 212 -0.34814 -196 LYS 210 MET 212 -1.19351 -197 LYS 210 GLU 213 -0.47119 -198 LEU 211 GLU 213 -1.25400 -199 LEU 211 ILE 214 -0.67897 -200 MET 212 ILE 214 -1.28605 -201 MET 212 ALA 215 -0.58251 -202 GLU 213 ALA 215 -0.96599 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 52 55 66 63 -antiparallel beta 8 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.398443199912440 1 - roznica 0.398404704449403 1 - roznica 0.398330980268380 1 - roznica 0.398222270815917 1 - roznica 0.398078935073703 1 - roznica 0.397901447832237 1 - roznica 0.397690396003144 1 - roznica 0.397446472067011 1 - roznica 0.397170465759547 1 - roznica 0.396863254959710 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 PRO 79 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 ASN 45 PRO 77 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 ILE 114 ALA 116 -188 ILE 114 SER 117 -189 LYS 115 SER 117 -190 ALA 116 SER 118 -191 LEU 120 GLU 122 -192 LEU 120 ASP 123 -193 LEU 120 GLU 124 -194 ASN 121 ASP 123 -195 ASN 121 GLU 124 -196 ASN 121 ILE 125 -197 GLU 122 GLU 124 -198 GLU 122 ILE 125 -199 ASP 123 ILE 125 -200 ASP 123 GLN 126 -201 ASP 123 LYS 127 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 ALA 134 ALA 136 -225 ASN 135 GLU 137 -226 ASN 135 ALA 138 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 GLU 137 ASP 139 -230 GLU 137 ARG 140 -231 GLU 137 LYS 141 -232 ALA 138 ARG 140 -233 ALA 138 LYS 141 -234 ALA 138 PHE 142 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ASP 139 GLU 143 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 LYS 141 GLU 143 -241 LYS 141 GLU 144 -242 PHE 142 GLU 144 -243 PHE 142 LEU 145 -244 GLU 143 LEU 145 -245 GLU 143 VAL 146 -246 GLU 143 GLN 147 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 LEU 145 GLN 147 -250 LEU 145 THR 148 -251 LEU 145 ARG 149 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLN 151 LEU 155 -266 GLY 152 HIS 154 -267 GLY 152 LEU 155 -268 GLY 152 LEU 156 -269 ASP 153 LEU 155 -270 ASP 153 LEU 156 -271 ASP 153 HIS 157 -272 HIS 154 LEU 156 -273 HIS 154 HIS 157 -274 HIS 154 SER 158 -275 LEU 155 HIS 157 -276 LEU 155 SER 158 -277 LEU 155 THR 159 -278 LEU 156 SER 158 -279 LEU 156 THR 159 -280 HIS 157 THR 159 -281 HIS 157 ARG 160 -282 SER 158 ARG 160 -283 SER 158 LYS 161 -284 SER 158 GLN 162 -285 THR 159 LYS 161 -286 THR 159 GLN 162 -287 ARG 160 GLN 162 -288 ARG 160 VAL 163 -289 LYS 161 VAL 163 -290 LYS 161 GLU 164 -291 GLN 162 GLU 164 -292 GLN 162 GLU 165 -293 VAL 163 GLU 165 -294 VAL 163 ALA 166 -295 GLU 164 ALA 166 -296 GLU 165 GLY 167 -297 ALA 166 ASP 168 -298 ALA 166 LYS 169 -299 GLY 167 LYS 169 -300 ASP 168 LEU 170 -301 LEU 170 ALA 172 -302 LEU 170 ASP 173 -303 LEU 170 ASP 174 -304 PRO 171 ASP 173 -305 PRO 171 ASP 174 -306 PRO 171 LYS 175 -307 ALA 172 ASP 174 -308 ALA 172 LYS 175 -309 ASP 173 LYS 175 -310 ASP 173 THR 176 -311 ASP 174 THR 176 -312 ASP 174 ALA 177 -313 LYS 175 ALA 177 -314 LYS 175 ILE 178 -315 THR 176 ILE 178 -316 THR 176 GLU 179 -317 ALA 177 GLU 179 -318 ALA 177 SER 180 -319 ALA 177 ALA 181 -320 ILE 178 SER 180 -321 ILE 178 ALA 181 -322 ILE 178 LEU 182 -323 GLU 179 ALA 181 -324 GLU 179 LEU 182 -325 SER 180 LEU 182 -326 SER 180 THR 183 -327 ALA 181 THR 183 -328 ALA 181 ALA 184 -329 LEU 182 ALA 184 -330 LEU 182 LEU 185 -331 THR 183 LEU 185 -332 THR 183 GLU 186 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 LYS 200 LEU 204 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.083374987308 - VDW energy between peptide-group centers: -382.465199945593 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.57755 - 2 VAL 7 ASN 28 -0.58833 - 3 VAL 7 THR 29 -0.58870 - 4 PRO 9 LYS 27 -0.37760 - 5 LEU 10 ALA 26 -0.46507 - 6 LEU 10 GLN 55 -0.48705 - 7 SER 11 ILE 25 -0.73761 - 8 SER 11 GLN 55 -0.92057 - 9 LEU 12 THR 23 -0.48008 - 10 LEU 12 LEU 24 -0.38173 - 11 LEU 12 LEU 54 -0.66717 - 12 GLY 13 MET 21 -0.32154 - 13 GLY 13 THR 22 -0.41297 - 14 GLY 13 VAL 53 -0.55445 - 15 ILE 14 MET 21 -0.41346 - 16 GLU 15 GLY 19 -0.47943 - 17 GLU 15 VAL 20 -0.77662 - 18 THR 16 GLY 18 -1.29555 - 19 THR 16 LEU 221 -0.32521 - 20 GLY 19 ARG 60 -0.67864 - 21 VAL 20 LYS 59 -0.45818 - 22 VAL 20 ARG 60 -0.61043 - 23 ALA 26 ASN 28 -0.53430 - 24 PRO 32 ILE 91 -0.34928 - 25 THR 33 ASP 90 -0.46245 - 26 LYS 34 THR 88 -0.31418 - 27 LYS 34 PHE 89 -0.43795 - 28 HIS 35 THR 88 -0.44504 - 29 SER 36 VAL 87 -0.44105 - 30 PHE 39 ARG 219 -0.88384 - 31 THR 41 ARG 80 -0.31706 - 32 THR 41 LEU 220 -0.32720 - 33 ALA 42 ARG 80 -0.34566 - 34 GLU 43 ASN 45 -0.64447 - 35 GLU 43 PRO 79 -0.83372 - 36 ASP 44 ALA 78 -0.30359 - 37 SER 47 ASP 73 -0.32000 - 38 SER 47 GLY 74 -0.37937 - 39 ALA 48 LEU 72 -0.43832 - 40 VAL 49 THR 223 -0.80836 - 41 SER 50 PHE 70 -0.67633 - 42 ILE 51 GLN 69 -0.84665 - 43 HIS 52 GLY 68 -0.62857 - 44 VAL 53 SER 66 -0.89585 - 45 LEU 54 ASN 64 -0.33089 - 46 LEU 54 LYS 65 -0.56742 - 47 GLN 55 ASN 64 -0.31462 - 48 ARG 60 ALA 62 -0.94755 - 49 ALA 61 ASP 63 -0.83764 - 50 ILE 85 ALA 101 -0.49776 - 51 ILE 85 LYS 102 -0.31692 - 52 GLU 86 ALA 101 -0.31637 - 53 PHE 89 HIS 98 -0.43595 - 54 ASP 90 LEU 97 -0.70099 - 55 ILE 91 GLY 95 -0.48568 - 56 ILE 91 ILE 96 -0.42780 - 57 ASP 92 ASP 94 -0.94251 - 58 ILE 96 ILE 114 -0.35177 - 59 LEU 97 THR 113 -0.51497 - 60 HIS 98 ILE 112 -0.55094 - 61 VAL 99 LYS 111 -0.48205 - 62 SER 100 GLU 109 -0.41305 - 63 SER 100 GLN 110 -0.53220 - 64 ALA 101 LYS 108 -0.33474 - 65 ALA 101 GLU 109 -0.30501 - 66 LYS 102 GLY 107 -0.53255 - 67 ASP 103 ASN 105 -0.73082 - 68 LYS 115 SER 117 -0.88813 - 69 LEU 120 GLU 124 -0.46676 - 70 ASN 121 ASP 123 -1.10824 - 71 ASN 121 GLU 124 -0.73179 - 72 GLU 122 GLU 124 -1.84027 - 73 GLU 122 ILE 125 -0.55212 - 74 ASP 123 ILE 125 -0.94705 - 75 ASP 123 GLN 126 -0.40883 - 76 GLU 124 GLN 126 -1.21389 - 77 GLU 124 LYS 127 -0.65460 - 78 ILE 125 LYS 127 -1.81537 - 79 ILE 125 MET 128 -0.42727 - 80 GLN 126 MET 128 -1.37646 - 81 GLN 126 VAL 129 -0.68827 - 82 LYS 127 VAL 129 -1.29722 - 83 LYS 127 ARG 130 -0.44939 - 84 MET 128 ARG 130 -0.70473 - 85 MET 128 ASP 131 -0.40803 - 86 VAL 129 ASP 131 -1.10640 - 87 ASP 131 GLU 133 -1.18035 - 88 ASP 131 ALA 134 -0.39770 - 89 ALA 132 ALA 134 -0.82107 - 90 ALA 132 ASN 135 -0.66864 - 91 GLU 133 ASN 135 -1.95278 - 92 ASN 135 GLU 137 -1.07551 - 93 ASN 135 ALA 138 -0.46561 - 94 ALA 136 ALA 138 -1.07941 - 95 ALA 136 ASP 139 -0.57523 - 96 GLU 137 ASP 139 -2.17367 - 97 GLU 137 ARG 140 -0.72052 - 98 ALA 138 ARG 140 -1.23338 - 99 ALA 138 LYS 141 -0.63003 -100 ASP 139 LYS 141 -1.18580 -101 ASP 139 PHE 142 -0.34404 -102 ARG 140 PHE 142 -0.63475 -103 ARG 140 GLU 143 -0.42822 -104 LYS 141 GLU 143 -1.40417 -105 LYS 141 GLU 144 -0.40668 -106 PHE 142 GLU 144 -0.86241 -107 PHE 142 LEU 145 -0.40800 -108 GLU 143 LEU 145 -1.79441 -109 GLU 143 VAL 146 -0.43814 -110 GLU 144 VAL 146 -0.68531 -111 GLU 144 GLN 147 -0.37387 -112 LEU 145 GLN 147 -1.21073 -113 LEU 145 THR 148 -0.36125 -114 VAL 146 THR 148 -0.66646 -115 VAL 146 ARG 149 -0.40948 -116 GLN 147 ARG 149 -1.07633 -117 GLN 147 ASN 150 -0.42948 -118 THR 148 ASN 150 -0.88384 -119 THR 148 GLN 151 -0.32466 -120 ARG 149 GLN 151 -1.76763 -121 ARG 149 GLY 152 -0.57233 -122 ASN 150 GLY 152 -1.11447 -123 ASN 150 ASP 153 -0.35052 -124 GLN 151 ASP 153 -1.09148 -125 GLN 151 HIS 154 -0.55001 -126 GLY 152 HIS 154 -1.83420 -127 GLY 152 LEU 155 -0.76236 -128 ASP 153 LEU 155 -1.28338 -129 ASP 153 LEU 156 -0.54949 -130 HIS 154 LEU 156 -1.03276 -131 HIS 154 HIS 157 -0.52384 -132 LEU 155 HIS 157 -0.95236 -133 LEU 155 SER 158 -0.49636 -134 LEU 156 SER 158 -0.97870 -135 LEU 156 THR 159 -0.56311 -136 HIS 157 THR 159 -1.01285 -137 SER 158 LYS 161 -0.30973 -138 THR 159 LYS 161 -1.14458 -139 THR 159 GLN 162 -0.31142 -140 ARG 160 GLN 162 -0.52562 -141 LYS 161 VAL 163 -1.62954 -142 LYS 161 GLU 164 -0.41991 -143 GLN 162 GLU 164 -0.69670 -144 GLN 162 GLU 165 -0.30143 -145 VAL 163 GLU 165 -1.08503 -146 VAL 163 ALA 166 -0.45771 -147 GLU 164 ALA 166 -1.42391 -148 ALA 166 ASP 168 -1.05299 -149 ALA 166 LYS 169 -0.49755 -150 GLY 167 LYS 169 -0.72810 -151 PRO 171 ASP 173 -1.24533 -152 PRO 171 ASP 174 -0.64070 -153 ALA 172 ASP 174 -1.35068 -154 ALA 172 LYS 175 -0.44980 -155 ASP 173 LYS 175 -0.83920 -156 ASP 174 THR 176 -0.79558 -157 LYS 175 ALA 177 -0.80693 -158 LYS 175 ILE 178 -0.40894 -159 THR 176 ILE 178 -1.04335 -160 THR 176 GLU 179 -0.41152 -161 ALA 177 GLU 179 -1.01008 -162 ALA 177 SER 180 -0.55568 -163 ILE 178 SER 180 -1.43018 -164 ILE 178 ALA 181 -0.61495 -165 GLU 179 ALA 181 -1.03423 -166 GLU 179 LEU 182 -0.40154 -167 SER 180 LEU 182 -1.00935 -168 SER 180 THR 183 -0.41066 -169 ALA 181 THR 183 -1.13266 -170 ALA 181 ALA 184 -0.48453 -171 LEU 182 ALA 184 -1.14706 -172 LEU 182 LEU 185 -0.50663 -173 THR 183 LEU 185 -1.19645 -174 THR 183 GLU 186 -0.45220 -175 ALA 184 GLU 186 -1.13711 -176 ALA 184 THR 187 -0.56998 -177 LEU 185 THR 187 -1.31563 -178 LEU 185 ALA 188 -0.55110 -179 GLU 186 ALA 188 -1.08533 -180 GLU 186 LEU 189 -0.35489 -181 THR 187 LEU 189 -1.06136 -182 ALA 188 LYS 190 -0.72414 -183 ASP 193 ALA 195 -1.06387 -184 ASP 193 ALA 196 -0.41077 -185 LYS 194 ALA 196 -1.07286 -186 LYS 194 ILE 197 -0.57018 -187 ALA 195 ILE 197 -1.39137 -188 ALA 195 GLU 198 -0.82196 -189 ALA 196 GLU 198 -1.38056 -190 ALA 196 ALA 199 -0.41229 -191 ILE 197 ALA 199 -0.79409 -192 ILE 197 LYS 200 -0.37721 -193 GLU 198 LYS 200 -0.95002 -194 GLU 198 MET 201 -0.35642 -195 ALA 199 MET 201 -0.90478 -196 ALA 199 GLN 202 -0.43129 -197 LYS 200 GLN 202 -1.88213 -198 LYS 200 GLU 203 -0.60512 -199 MET 201 GLU 203 -1.20125 -200 MET 201 LEU 204 -0.53174 -201 GLN 202 LEU 204 -1.46938 -202 GLN 202 ALA 205 -0.70019 -203 GLU 203 ALA 205 -1.33039 -204 GLU 203 GLN 206 -0.38375 -205 LEU 204 GLN 206 -0.91508 -206 LEU 204 VAL 207 -0.36498 -207 ALA 205 VAL 207 -0.66996 -208 SER 208 LYS 210 -0.94740 -209 SER 208 LEU 211 -0.37310 -210 GLN 209 LEU 211 -0.83514 -211 GLN 209 MET 212 -0.34813 -212 LYS 210 MET 212 -1.19726 -213 LYS 210 GLU 213 -0.47277 -214 LEU 211 GLU 213 -1.26235 -215 LEU 211 ILE 214 -0.68394 -216 MET 212 ILE 214 -1.28428 -217 MET 212 ALA 215 -0.58638 -218 GLU 213 ALA 215 -0.97325 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.57755 - 2 VAL 7 THR 29 -0.58870 - 3 PRO 9 LYS 27 -0.37760 - 4 LEU 10 ALA 26 -0.46507 - 5 SER 11 ILE 25 -0.73761 - 6 SER 11 GLN 55 -0.92057 - 7 LEU 12 THR 23 -0.48008 - 8 LEU 12 LEU 54 -0.66717 - 9 GLY 13 THR 22 -0.41297 - 10 GLY 13 VAL 53 -0.55445 - 11 ILE 14 MET 21 -0.41346 - 12 GLU 15 VAL 20 -0.77662 - 13 THR 16 GLY 18 -1.29555 - 14 THR 16 LEU 221 -0.32521 - 15 GLY 19 ARG 60 -0.67864 - 16 VAL 20 LYS 59 -0.45818 - 17 ALA 26 ASN 28 -0.53430 - 18 PRO 32 ILE 91 -0.34928 - 19 THR 33 ASP 90 -0.46245 - 20 LYS 34 PHE 89 -0.43795 - 21 HIS 35 THR 88 -0.44504 - 22 SER 36 VAL 87 -0.44105 - 23 PHE 39 ARG 219 -0.88384 - 24 THR 41 LEU 220 -0.32720 - 25 ALA 42 ARG 80 -0.34566 - 26 GLU 43 ASN 45 -0.64447 - 27 GLU 43 PRO 79 -0.83372 - 28 ASP 44 ALA 78 -0.30359 - 29 SER 47 GLY 74 -0.37937 - 30 ALA 48 LEU 72 -0.43832 - 31 VAL 49 THR 223 -0.80836 - 32 SER 50 PHE 70 -0.67633 - 33 ILE 51 GLN 69 -0.84665 - 34 HIS 52 GLY 68 -0.62857 - 35 VAL 53 SER 66 -0.89585 - 36 LEU 54 LYS 65 -0.56742 - 37 GLN 55 ASN 64 -0.31462 - 38 ARG 60 ALA 62 -0.94755 - 39 ALA 61 ASP 63 -0.83764 - 40 ILE 85 ALA 101 -0.49776 - 41 PHE 89 HIS 98 -0.43595 - 42 ASP 90 LEU 97 -0.70099 - 43 ILE 91 GLY 95 -0.48568 - 44 ASP 92 ASP 94 -0.94251 - 45 ILE 96 ILE 114 -0.35177 - 46 LEU 97 THR 113 -0.51497 - 47 HIS 98 ILE 112 -0.55094 - 48 VAL 99 LYS 111 -0.48205 - 49 SER 100 GLN 110 -0.53220 - 50 ALA 101 LYS 108 -0.33474 - 51 LYS 102 GLY 107 -0.53255 - 52 ASP 103 ASN 105 -0.73082 - 53 LYS 115 SER 117 -0.88813 - 54 LEU 120 GLU 124 -0.46676 - 55 ASN 121 ASP 123 -1.10824 - 56 ASN 121 GLU 124 -0.73179 - 57 GLU 122 GLU 124 -1.84027 - 58 GLU 122 ILE 125 -0.55212 - 59 ASP 123 ILE 125 -0.94705 - 60 ASP 123 GLN 126 -0.40883 - 61 GLU 124 GLN 126 -1.21389 - 62 GLU 124 LYS 127 -0.65460 - 63 ILE 125 LYS 127 -1.81537 - 64 ILE 125 MET 128 -0.42727 - 65 GLN 126 MET 128 -1.37646 - 66 GLN 126 VAL 129 -0.68827 - 67 LYS 127 VAL 129 -1.29722 - 68 LYS 127 ARG 130 -0.44939 - 69 MET 128 ARG 130 -0.70473 - 70 MET 128 ASP 131 -0.40803 - 71 VAL 129 ASP 131 -1.10640 - 72 ASP 131 GLU 133 -1.18035 - 73 ASP 131 ALA 134 -0.39770 - 74 ALA 132 ALA 134 -0.82107 - 75 ALA 132 ASN 135 -0.66864 - 76 GLU 133 ASN 135 -1.95278 - 77 ASN 135 GLU 137 -1.07551 - 78 ASN 135 ALA 138 -0.46561 - 79 ALA 136 ALA 138 -1.07941 - 80 ALA 136 ASP 139 -0.57523 - 81 GLU 137 ASP 139 -2.17367 - 82 GLU 137 ARG 140 -0.72052 - 83 ALA 138 ARG 140 -1.23338 - 84 ALA 138 LYS 141 -0.63003 - 85 ASP 139 LYS 141 -1.18580 - 86 ASP 139 PHE 142 -0.34404 - 87 ARG 140 PHE 142 -0.63475 - 88 ARG 140 GLU 143 -0.42822 - 89 LYS 141 GLU 143 -1.40417 - 90 LYS 141 GLU 144 -0.40668 - 91 PHE 142 GLU 144 -0.86241 - 92 PHE 142 LEU 145 -0.40800 - 93 GLU 143 LEU 145 -1.79441 - 94 GLU 143 VAL 146 -0.43814 - 95 GLU 144 VAL 146 -0.68531 - 96 GLU 144 GLN 147 -0.37387 - 97 LEU 145 GLN 147 -1.21073 - 98 LEU 145 THR 148 -0.36125 - 99 VAL 146 THR 148 -0.66646 -100 VAL 146 ARG 149 -0.40948 -101 GLN 147 ARG 149 -1.07633 -102 GLN 147 ASN 150 -0.42948 -103 THR 148 ASN 150 -0.88384 -104 THR 148 GLN 151 -0.32466 -105 ARG 149 GLN 151 -1.76763 -106 ARG 149 GLY 152 -0.57233 -107 ASN 150 GLY 152 -1.11447 -108 ASN 150 ASP 153 -0.35052 -109 GLN 151 ASP 153 -1.09148 -110 GLN 151 HIS 154 -0.55001 -111 GLY 152 HIS 154 -1.83420 -112 GLY 152 LEU 155 -0.76236 -113 ASP 153 LEU 155 -1.28338 -114 ASP 153 LEU 156 -0.54949 -115 HIS 154 LEU 156 -1.03276 -116 HIS 154 HIS 157 -0.52384 -117 LEU 155 HIS 157 -0.95236 -118 LEU 155 SER 158 -0.49636 -119 LEU 156 SER 158 -0.97870 -120 LEU 156 THR 159 -0.56311 -121 HIS 157 THR 159 -1.01285 -122 SER 158 LYS 161 -0.30973 -123 THR 159 LYS 161 -1.14458 -124 THR 159 GLN 162 -0.31142 -125 ARG 160 GLN 162 -0.52562 -126 LYS 161 VAL 163 -1.62954 -127 LYS 161 GLU 164 -0.41991 -128 GLN 162 GLU 164 -0.69670 -129 GLN 162 GLU 165 -0.30143 -130 VAL 163 GLU 165 -1.08503 -131 VAL 163 ALA 166 -0.45771 -132 GLU 164 ALA 166 -1.42391 -133 ALA 166 ASP 168 -1.05299 -134 ALA 166 LYS 169 -0.49755 -135 GLY 167 LYS 169 -0.72810 -136 PRO 171 ASP 173 -1.24533 -137 PRO 171 ASP 174 -0.64070 -138 ALA 172 ASP 174 -1.35068 -139 ALA 172 LYS 175 -0.44980 -140 ASP 173 LYS 175 -0.83920 -141 ASP 174 THR 176 -0.79558 -142 LYS 175 ALA 177 -0.80693 -143 LYS 175 ILE 178 -0.40894 -144 THR 176 ILE 178 -1.04335 -145 THR 176 GLU 179 -0.41152 -146 ALA 177 GLU 179 -1.01008 -147 ALA 177 SER 180 -0.55568 -148 ILE 178 SER 180 -1.43018 -149 ILE 178 ALA 181 -0.61495 -150 GLU 179 ALA 181 -1.03423 -151 GLU 179 LEU 182 -0.40154 -152 SER 180 LEU 182 -1.00935 -153 SER 180 THR 183 -0.41066 -154 ALA 181 THR 183 -1.13266 -155 ALA 181 ALA 184 -0.48453 -156 LEU 182 ALA 184 -1.14706 -157 LEU 182 LEU 185 -0.50663 -158 THR 183 LEU 185 -1.19645 -159 THR 183 GLU 186 -0.45220 -160 ALA 184 GLU 186 -1.13711 -161 ALA 184 THR 187 -0.56998 -162 LEU 185 THR 187 -1.31563 -163 LEU 185 ALA 188 -0.55110 -164 GLU 186 ALA 188 -1.08533 -165 GLU 186 LEU 189 -0.35489 -166 THR 187 LEU 189 -1.06136 -167 ALA 188 LYS 190 -0.72414 -168 ASP 193 ALA 195 -1.06387 -169 ASP 193 ALA 196 -0.41077 -170 LYS 194 ALA 196 -1.07286 -171 LYS 194 ILE 197 -0.57018 -172 ALA 195 ILE 197 -1.39137 -173 ALA 195 GLU 198 -0.82196 -174 ALA 196 GLU 198 -1.38056 -175 ALA 196 ALA 199 -0.41229 -176 ILE 197 ALA 199 -0.79409 -177 ILE 197 LYS 200 -0.37721 -178 GLU 198 LYS 200 -0.95002 -179 GLU 198 MET 201 -0.35642 -180 ALA 199 MET 201 -0.90478 -181 ALA 199 GLN 202 -0.43129 -182 LYS 200 GLN 202 -1.88213 -183 LYS 200 GLU 203 -0.60512 -184 MET 201 GLU 203 -1.20125 -185 MET 201 LEU 204 -0.53174 -186 GLN 202 LEU 204 -1.46938 -187 GLN 202 ALA 205 -0.70019 -188 GLU 203 ALA 205 -1.33039 -189 GLU 203 GLN 206 -0.38375 -190 LEU 204 GLN 206 -0.91508 -191 LEU 204 VAL 207 -0.36498 -192 ALA 205 VAL 207 -0.66996 -193 SER 208 LYS 210 -0.94740 -194 SER 208 LEU 211 -0.37310 -195 GLN 209 LEU 211 -0.83514 -196 GLN 209 MET 212 -0.34813 -197 LYS 210 MET 212 -1.19726 -198 LYS 210 GLU 213 -0.47277 -199 LEU 211 GLU 213 -1.26235 -200 LEU 211 ILE 214 -0.68394 -201 MET 212 ILE 214 -1.28428 -202 MET 212 ALA 215 -0.58638 -203 GLU 213 ALA 215 -0.97325 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 52 55 66 63 -antiparallel beta 8 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.396525806887690 1 - roznica 0.396159137182130 1 - roznica 0.395764332696662 1 - roznica 0.395342532317185 1 - roznica 0.394894918686469 1 - roznica 0.394422710229787 1 - roznica 0.393927153484126 1 - roznica 0.393409515751600 1 - roznica 0.392871078045817 1 - roznica 0.392313128379294 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 PRO 79 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 ASN 45 PRO 77 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 ILE 114 ALA 116 -188 ILE 114 SER 117 -189 LYS 115 SER 117 -190 ALA 116 SER 118 -191 LEU 120 GLU 122 -192 LEU 120 ASP 123 -193 LEU 120 GLU 124 -194 ASN 121 ASP 123 -195 ASN 121 GLU 124 -196 ASN 121 ILE 125 -197 GLU 122 GLU 124 -198 GLU 122 ILE 125 -199 ASP 123 ILE 125 -200 ASP 123 GLN 126 -201 ASP 123 LYS 127 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 ALA 134 ALA 136 -225 ASN 135 GLU 137 -226 ASN 135 ALA 138 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 GLU 137 ASP 139 -230 GLU 137 ARG 140 -231 GLU 137 LYS 141 -232 ALA 138 ARG 140 -233 ALA 138 LYS 141 -234 ALA 138 PHE 142 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ASP 139 GLU 143 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 LYS 141 GLU 143 -241 LYS 141 GLU 144 -242 PHE 142 GLU 144 -243 PHE 142 LEU 145 -244 GLU 143 LEU 145 -245 GLU 143 VAL 146 -246 GLU 144 VAL 146 -247 GLU 144 GLN 147 -248 LEU 145 GLN 147 -249 LEU 145 THR 148 -250 LEU 145 ARG 149 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 LYS 194 ALA 196 -348 LYS 194 ILE 197 -349 LYS 194 GLU 198 -350 ALA 195 ILE 197 -351 ALA 195 GLU 198 -352 ALA 195 ALA 199 -353 ALA 196 GLU 198 -354 ALA 196 ALA 199 -355 ILE 197 ALA 199 -356 ILE 197 LYS 200 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 LYS 200 LEU 204 -364 MET 201 GLU 203 -365 MET 201 LEU 204 -366 MET 201 ALA 205 -367 GLN 202 LEU 204 -368 GLN 202 ALA 205 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.866500158685 - VDW energy between peptide-group centers: -384.445171324366 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.57958 - 2 VAL 7 ASN 28 -0.58485 - 3 VAL 7 THR 29 -0.59093 - 4 PRO 9 LYS 27 -0.37859 - 5 LEU 10 ALA 26 -0.46162 - 6 LEU 10 GLN 55 -0.48880 - 7 SER 11 ILE 25 -0.74419 - 8 SER 11 GLN 55 -0.91888 - 9 LEU 12 THR 23 -0.48174 - 10 LEU 12 LEU 24 -0.38466 - 11 LEU 12 LEU 54 -0.66840 - 12 GLY 13 MET 21 -0.32003 - 13 GLY 13 THR 22 -0.40901 - 14 GLY 13 VAL 53 -0.55645 - 15 ILE 14 MET 21 -0.41213 - 16 GLU 15 GLY 19 -0.47800 - 17 GLU 15 VAL 20 -0.77686 - 18 THR 16 GLY 18 -1.29841 - 19 THR 16 LEU 221 -0.32250 - 20 GLY 19 ARG 60 -0.68525 - 21 VAL 20 LYS 59 -0.45875 - 22 VAL 20 ARG 60 -0.61118 - 23 ALA 26 ASN 28 -0.53742 - 24 PRO 32 ILE 91 -0.35336 - 25 THR 33 ASP 90 -0.46503 - 26 LYS 34 THR 88 -0.31605 - 27 LYS 34 PHE 89 -0.44085 - 28 HIS 35 THR 88 -0.44685 - 29 SER 36 VAL 87 -0.43669 - 30 PHE 39 ARG 219 -0.87912 - 31 THR 41 ARG 80 -0.31604 - 32 THR 41 LEU 220 -0.32478 - 33 ALA 42 ARG 80 -0.33471 - 34 GLU 43 ASN 45 -0.64835 - 35 GLU 43 PRO 79 -0.79478 - 36 ASP 44 ALA 78 -0.30304 - 37 SER 47 ASP 73 -0.32061 - 38 SER 47 GLY 74 -0.37899 - 39 ALA 48 LEU 72 -0.43643 - 40 VAL 49 THR 223 -0.80936 - 41 SER 50 PHE 70 -0.68041 - 42 ILE 51 GLN 69 -0.85198 - 43 HIS 52 GLY 68 -0.62647 - 44 VAL 53 SER 66 -0.89138 - 45 LEU 54 ASN 64 -0.32808 - 46 LEU 54 LYS 65 -0.56789 - 47 GLN 55 ASN 64 -0.31306 - 48 ARG 60 ALA 62 -0.94728 - 49 ALA 61 ASP 63 -0.83316 - 50 ILE 85 ALA 101 -0.49771 - 51 ILE 85 LYS 102 -0.31810 - 52 GLU 86 ALA 101 -0.31830 - 53 PHE 89 HIS 98 -0.43619 - 54 ASP 90 LEU 97 -0.69681 - 55 ILE 91 GLY 95 -0.48266 - 56 ILE 91 ILE 96 -0.42842 - 57 ASP 92 ASP 94 -0.93192 - 58 ILE 96 ILE 114 -0.34977 - 59 LEU 97 THR 113 -0.51832 - 60 HIS 98 ILE 112 -0.55744 - 61 VAL 99 LYS 111 -0.47542 - 62 SER 100 GLU 109 -0.40736 - 63 SER 100 GLN 110 -0.52843 - 64 ALA 101 LYS 108 -0.33150 - 65 ALA 101 GLU 109 -0.30224 - 66 LYS 102 GLY 107 -0.52831 - 67 ASP 103 ASN 105 -0.72349 - 68 LYS 115 SER 117 -0.88571 - 69 LEU 120 GLU 124 -0.46323 - 70 ASN 121 ASP 123 -1.10283 - 71 ASN 121 GLU 124 -0.70928 - 72 GLU 122 GLU 124 -1.77513 - 73 GLU 122 ILE 125 -0.54687 - 74 ASP 123 ILE 125 -0.96484 - 75 ASP 123 GLN 126 -0.41629 - 76 GLU 124 GLN 126 -1.24471 - 77 GLU 124 LYS 127 -0.65536 - 78 ILE 125 LYS 127 -1.79317 - 79 ILE 125 MET 128 -0.42844 - 80 GLN 126 MET 128 -1.36513 - 81 GLN 126 VAL 129 -0.68340 - 82 LYS 127 VAL 129 -1.32902 - 83 LYS 127 ARG 130 -0.45394 - 84 MET 128 ARG 130 -0.71138 - 85 MET 128 ASP 131 -0.40651 - 86 VAL 129 ASP 131 -1.10141 - 87 ASP 131 GLU 133 -1.21642 - 88 ASP 131 ALA 134 -0.40293 - 89 ALA 132 ALA 134 -0.83063 - 90 ALA 132 ASN 135 -0.64649 - 91 GLU 133 ASN 135 -1.83024 - 92 ASN 135 GLU 137 -1.12231 - 93 ASN 135 ALA 138 -0.47789 - 94 ALA 136 ALA 138 -1.08021 - 95 ALA 136 ASP 139 -0.57692 - 96 GLU 137 ASP 139 -2.10940 - 97 GLU 137 ARG 140 -0.70770 - 98 ALA 138 ARG 140 -1.23741 - 99 ALA 138 LYS 141 -0.62655 -100 ASP 139 LYS 141 -1.18640 -101 ASP 139 PHE 142 -0.34998 -102 ARG 140 PHE 142 -0.64500 -103 ARG 140 GLU 143 -0.43455 -104 LYS 141 GLU 143 -1.42791 -105 LYS 141 GLU 144 -0.40926 -106 PHE 142 GLU 144 -0.86042 -107 PHE 142 LEU 145 -0.40564 -108 GLU 143 LEU 145 -1.74573 -109 GLU 143 VAL 146 -0.43281 -110 GLU 144 VAL 146 -0.68744 -111 GLU 144 GLN 147 -0.36951 -112 LEU 145 GLN 147 -1.19312 -113 LEU 145 THR 148 -0.36244 -114 VAL 146 THR 148 -0.66825 -115 VAL 146 ARG 149 -0.41503 -116 GLN 147 ARG 149 -1.09686 -117 GLN 147 ASN 150 -0.43258 -118 THR 148 ASN 150 -0.88904 -119 THR 148 GLN 151 -0.32858 -120 ARG 149 GLN 151 -1.73681 -121 ARG 149 GLY 152 -0.56193 -122 ASN 150 GLY 152 -1.10980 -123 ASN 150 ASP 153 -0.35159 -124 GLN 151 ASP 153 -1.09567 -125 GLN 151 HIS 154 -0.55113 -126 GLY 152 HIS 154 -1.81138 -127 GLY 152 LEU 155 -0.75955 -128 ASP 153 LEU 155 -1.28313 -129 ASP 153 LEU 156 -0.55132 -130 HIS 154 LEU 156 -1.02964 -131 HIS 154 HIS 157 -0.52442 -132 LEU 155 HIS 157 -0.95517 -133 LEU 155 SER 158 -0.49753 -134 LEU 156 SER 158 -0.97313 -135 LEU 156 THR 159 -0.55451 -136 HIS 157 THR 159 -1.00903 -137 SER 158 LYS 161 -0.31933 -138 THR 159 LYS 161 -1.16941 -139 THR 159 GLN 162 -0.31370 -140 ARG 160 GLN 162 -0.52858 -141 LYS 161 VAL 163 -1.57912 -142 LYS 161 GLU 164 -0.41689 -143 GLN 162 GLU 164 -0.72205 -144 GLN 162 GLU 165 -0.30795 -145 VAL 163 GLU 165 -1.09816 -146 VAL 163 ALA 166 -0.45530 -147 GLU 164 ALA 166 -1.40042 -148 ALA 166 ASP 168 -1.04905 -149 ALA 166 LYS 169 -0.49520 -150 GLY 167 LYS 169 -0.72309 -151 PRO 171 ASP 173 -1.24324 -152 PRO 171 ASP 174 -0.63882 -153 ALA 172 ASP 174 -1.35387 -154 ALA 172 LYS 175 -0.44777 -155 ASP 173 LYS 175 -0.83466 -156 ASP 174 THR 176 -0.79674 -157 LYS 175 ALA 177 -0.81380 -158 LYS 175 ILE 178 -0.40991 -159 THR 176 ILE 178 -1.03885 -160 THR 176 GLU 179 -0.40990 -161 ALA 177 GLU 179 -1.01045 -162 ALA 177 SER 180 -0.55244 -163 ILE 178 SER 180 -1.42336 -164 ILE 178 ALA 181 -0.61492 -165 GLU 179 ALA 181 -1.04665 -166 GLU 179 LEU 182 -0.40800 -167 SER 180 LEU 182 -1.01803 -168 SER 180 THR 183 -0.41446 -169 ALA 181 THR 183 -1.13643 -170 ALA 181 ALA 184 -0.48586 -171 LEU 182 ALA 184 -1.14619 -172 LEU 182 LEU 185 -0.50585 -173 THR 183 LEU 185 -1.19137 -174 THR 183 GLU 186 -0.44901 -175 ALA 184 GLU 186 -1.13669 -176 ALA 184 THR 187 -0.57172 -177 LEU 185 THR 187 -1.31825 -178 LEU 185 ALA 188 -0.55572 -179 GLU 186 ALA 188 -1.09638 -180 GLU 186 LEU 189 -0.35741 -181 THR 187 LEU 189 -1.05155 -182 ALA 188 LYS 190 -0.72037 -183 ASP 193 ALA 195 -1.05011 -184 ASP 193 ALA 196 -0.40854 -185 LYS 194 ALA 196 -1.07382 -186 LYS 194 ILE 197 -0.56955 -187 ALA 195 ILE 197 -1.38818 -188 ALA 195 GLU 198 -0.82183 -189 ALA 196 GLU 198 -1.38292 -190 ALA 196 ALA 199 -0.41693 -191 ILE 197 ALA 199 -0.79190 -192 ILE 197 LYS 200 -0.38269 -193 GLU 198 LYS 200 -0.97564 -194 GLU 198 MET 201 -0.36043 -195 ALA 199 MET 201 -0.88944 -196 ALA 199 GLN 202 -0.42996 -197 LYS 200 GLN 202 -1.86216 -198 LYS 200 GLU 203 -0.60092 -199 MET 201 GLU 203 -1.20068 -200 MET 201 LEU 204 -0.53300 -201 GLN 202 LEU 204 -1.46732 -202 GLN 202 ALA 205 -0.69880 -203 GLU 203 ALA 205 -1.33365 -204 GLU 203 GLN 206 -0.38388 -205 LEU 204 GLN 206 -0.91438 -206 LEU 204 VAL 207 -0.36629 -207 ALA 205 VAL 207 -0.67227 -208 SER 208 LYS 210 -0.94041 -209 SER 208 LEU 211 -0.37356 -210 GLN 209 LEU 211 -0.83662 -211 GLN 209 MET 212 -0.34885 -212 LYS 210 MET 212 -1.20008 -213 LYS 210 GLU 213 -0.47343 -214 LEU 211 GLU 213 -1.26742 -215 LEU 211 ILE 214 -0.68652 -216 MET 212 ILE 214 -1.28308 -217 MET 212 ALA 215 -0.59082 -218 GLU 213 ALA 215 -0.98344 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.57958 - 2 VAL 7 THR 29 -0.59093 - 3 PRO 9 LYS 27 -0.37859 - 4 LEU 10 ALA 26 -0.46162 - 5 SER 11 ILE 25 -0.74419 - 6 SER 11 GLN 55 -0.91888 - 7 LEU 12 THR 23 -0.48174 - 8 LEU 12 LEU 54 -0.66840 - 9 GLY 13 THR 22 -0.40901 - 10 GLY 13 VAL 53 -0.55645 - 11 ILE 14 MET 21 -0.41213 - 12 GLU 15 VAL 20 -0.77686 - 13 THR 16 GLY 18 -1.29841 - 14 THR 16 LEU 221 -0.32250 - 15 GLY 19 ARG 60 -0.68525 - 16 VAL 20 LYS 59 -0.45875 - 17 ALA 26 ASN 28 -0.53742 - 18 PRO 32 ILE 91 -0.35336 - 19 THR 33 ASP 90 -0.46503 - 20 LYS 34 PHE 89 -0.44085 - 21 HIS 35 THR 88 -0.44685 - 22 SER 36 VAL 87 -0.43669 - 23 PHE 39 ARG 219 -0.87912 - 24 THR 41 LEU 220 -0.32478 - 25 ALA 42 ARG 80 -0.33471 - 26 GLU 43 ASN 45 -0.64835 - 27 GLU 43 PRO 79 -0.79478 - 28 ASP 44 ALA 78 -0.30304 - 29 SER 47 GLY 74 -0.37899 - 30 ALA 48 LEU 72 -0.43643 - 31 VAL 49 THR 223 -0.80936 - 32 SER 50 PHE 70 -0.68041 - 33 ILE 51 GLN 69 -0.85198 - 34 HIS 52 GLY 68 -0.62647 - 35 VAL 53 SER 66 -0.89138 - 36 LEU 54 LYS 65 -0.56789 - 37 GLN 55 ASN 64 -0.31306 - 38 ARG 60 ALA 62 -0.94728 - 39 ALA 61 ASP 63 -0.83316 - 40 ILE 85 ALA 101 -0.49771 - 41 PHE 89 HIS 98 -0.43619 - 42 ASP 90 LEU 97 -0.69681 - 43 ILE 91 GLY 95 -0.48266 - 44 ASP 92 ASP 94 -0.93192 - 45 ILE 96 ILE 114 -0.34977 - 46 LEU 97 THR 113 -0.51832 - 47 HIS 98 ILE 112 -0.55744 - 48 VAL 99 LYS 111 -0.47542 - 49 SER 100 GLN 110 -0.52843 - 50 ALA 101 LYS 108 -0.33150 - 51 LYS 102 GLY 107 -0.52831 - 52 ASP 103 ASN 105 -0.72349 - 53 LYS 115 SER 117 -0.88571 - 54 LEU 120 GLU 124 -0.46323 - 55 ASN 121 ASP 123 -1.10283 - 56 ASN 121 GLU 124 -0.70928 - 57 GLU 122 GLU 124 -1.77513 - 58 GLU 122 ILE 125 -0.54687 - 59 ASP 123 ILE 125 -0.96484 - 60 ASP 123 GLN 126 -0.41629 - 61 GLU 124 GLN 126 -1.24471 - 62 GLU 124 LYS 127 -0.65536 - 63 ILE 125 LYS 127 -1.79317 - 64 ILE 125 MET 128 -0.42844 - 65 GLN 126 MET 128 -1.36513 - 66 GLN 126 VAL 129 -0.68340 - 67 LYS 127 VAL 129 -1.32902 - 68 LYS 127 ARG 130 -0.45394 - 69 MET 128 ARG 130 -0.71138 - 70 MET 128 ASP 131 -0.40651 - 71 VAL 129 ASP 131 -1.10141 - 72 ASP 131 GLU 133 -1.21642 - 73 ASP 131 ALA 134 -0.40293 - 74 ALA 132 ALA 134 -0.83063 - 75 ALA 132 ASN 135 -0.64649 - 76 GLU 133 ASN 135 -1.83024 - 77 ASN 135 GLU 137 -1.12231 - 78 ASN 135 ALA 138 -0.47789 - 79 ALA 136 ALA 138 -1.08021 - 80 ALA 136 ASP 139 -0.57692 - 81 GLU 137 ASP 139 -2.10940 - 82 GLU 137 ARG 140 -0.70770 - 83 ALA 138 ARG 140 -1.23741 - 84 ALA 138 LYS 141 -0.62655 - 85 ASP 139 LYS 141 -1.18640 - 86 ASP 139 PHE 142 -0.34998 - 87 ARG 140 PHE 142 -0.64500 - 88 ARG 140 GLU 143 -0.43455 - 89 LYS 141 GLU 143 -1.42791 - 90 LYS 141 GLU 144 -0.40926 - 91 PHE 142 GLU 144 -0.86042 - 92 PHE 142 LEU 145 -0.40564 - 93 GLU 143 LEU 145 -1.74573 - 94 GLU 143 VAL 146 -0.43281 - 95 GLU 144 VAL 146 -0.68744 - 96 GLU 144 GLN 147 -0.36951 - 97 LEU 145 GLN 147 -1.19312 - 98 LEU 145 THR 148 -0.36244 - 99 VAL 146 THR 148 -0.66825 -100 VAL 146 ARG 149 -0.41503 -101 GLN 147 ARG 149 -1.09686 -102 GLN 147 ASN 150 -0.43258 -103 THR 148 ASN 150 -0.88904 -104 THR 148 GLN 151 -0.32858 -105 ARG 149 GLN 151 -1.73681 -106 ARG 149 GLY 152 -0.56193 -107 ASN 150 GLY 152 -1.10980 -108 ASN 150 ASP 153 -0.35159 -109 GLN 151 ASP 153 -1.09567 -110 GLN 151 HIS 154 -0.55113 -111 GLY 152 HIS 154 -1.81138 -112 GLY 152 LEU 155 -0.75955 -113 ASP 153 LEU 155 -1.28313 -114 ASP 153 LEU 156 -0.55132 -115 HIS 154 LEU 156 -1.02964 -116 HIS 154 HIS 157 -0.52442 -117 LEU 155 HIS 157 -0.95517 -118 LEU 155 SER 158 -0.49753 -119 LEU 156 SER 158 -0.97313 -120 LEU 156 THR 159 -0.55451 -121 HIS 157 THR 159 -1.00903 -122 SER 158 LYS 161 -0.31933 -123 THR 159 LYS 161 -1.16941 -124 THR 159 GLN 162 -0.31370 -125 ARG 160 GLN 162 -0.52858 -126 LYS 161 VAL 163 -1.57912 -127 LYS 161 GLU 164 -0.41689 -128 GLN 162 GLU 164 -0.72205 -129 GLN 162 GLU 165 -0.30795 -130 VAL 163 GLU 165 -1.09816 -131 VAL 163 ALA 166 -0.45530 -132 GLU 164 ALA 166 -1.40042 -133 ALA 166 ASP 168 -1.04905 -134 ALA 166 LYS 169 -0.49520 -135 GLY 167 LYS 169 -0.72309 -136 PRO 171 ASP 173 -1.24324 -137 PRO 171 ASP 174 -0.63882 -138 ALA 172 ASP 174 -1.35387 -139 ALA 172 LYS 175 -0.44777 -140 ASP 173 LYS 175 -0.83466 -141 ASP 174 THR 176 -0.79674 -142 LYS 175 ALA 177 -0.81380 -143 LYS 175 ILE 178 -0.40991 -144 THR 176 ILE 178 -1.03885 -145 THR 176 GLU 179 -0.40990 -146 ALA 177 GLU 179 -1.01045 -147 ALA 177 SER 180 -0.55244 -148 ILE 178 SER 180 -1.42336 -149 ILE 178 ALA 181 -0.61492 -150 GLU 179 ALA 181 -1.04665 -151 GLU 179 LEU 182 -0.40800 -152 SER 180 LEU 182 -1.01803 -153 SER 180 THR 183 -0.41446 -154 ALA 181 THR 183 -1.13643 -155 ALA 181 ALA 184 -0.48586 -156 LEU 182 ALA 184 -1.14619 -157 LEU 182 LEU 185 -0.50585 -158 THR 183 LEU 185 -1.19137 -159 THR 183 GLU 186 -0.44901 -160 ALA 184 GLU 186 -1.13669 -161 ALA 184 THR 187 -0.57172 -162 LEU 185 THR 187 -1.31825 -163 LEU 185 ALA 188 -0.55572 -164 GLU 186 ALA 188 -1.09638 -165 GLU 186 LEU 189 -0.35741 -166 THR 187 LEU 189 -1.05155 -167 ALA 188 LYS 190 -0.72037 -168 ASP 193 ALA 195 -1.05011 -169 ASP 193 ALA 196 -0.40854 -170 LYS 194 ALA 196 -1.07382 -171 LYS 194 ILE 197 -0.56955 -172 ALA 195 ILE 197 -1.38818 -173 ALA 195 GLU 198 -0.82183 -174 ALA 196 GLU 198 -1.38292 -175 ALA 196 ALA 199 -0.41693 -176 ILE 197 ALA 199 -0.79190 -177 ILE 197 LYS 200 -0.38269 -178 GLU 198 LYS 200 -0.97564 -179 GLU 198 MET 201 -0.36043 -180 ALA 199 MET 201 -0.88944 -181 ALA 199 GLN 202 -0.42996 -182 LYS 200 GLN 202 -1.86216 -183 LYS 200 GLU 203 -0.60092 -184 MET 201 GLU 203 -1.20068 -185 MET 201 LEU 204 -0.53300 -186 GLN 202 LEU 204 -1.46732 -187 GLN 202 ALA 205 -0.69880 -188 GLU 203 ALA 205 -1.33365 -189 GLU 203 GLN 206 -0.38388 -190 LEU 204 GLN 206 -0.91438 -191 LEU 204 VAL 207 -0.36629 -192 ALA 205 VAL 207 -0.67227 -193 SER 208 LYS 210 -0.94041 -194 SER 208 LEU 211 -0.37356 -195 GLN 209 LEU 211 -0.83662 -196 GLN 209 MET 212 -0.34885 -197 LYS 210 MET 212 -1.20008 -198 LYS 210 GLU 213 -0.47343 -199 LEU 211 GLU 213 -1.26742 -200 LEU 211 ILE 214 -0.68652 -201 MET 212 ILE 214 -1.28308 -202 MET 212 ALA 215 -0.59082 -203 GLU 213 ALA 215 -0.98344 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 52 55 66 63 -antiparallel beta 8 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.391736891609751 1 - roznica 0.391143715130737 1 - roznica 0.390534871432005 1 - roznica 0.389911617008396 1 - roznica 0.389275187711502 1 - roznica 0.388626794582824 1 - roznica 0.387967620201703 1 - roznica 0.387298815538744 1 - roznica 0.386621497335166 1 - roznica 0.385936745996316 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 GLN 84 - 75 VAL 38 ASN 218 - 76 PHE 39 PRO 83 - 77 PHE 39 GLN 84 - 78 PHE 39 ASN 218 - 79 PHE 39 ARG 219 - 80 PHE 39 LEU 220 - 81 SER 40 ALA 42 - 82 SER 40 ARG 80 - 83 SER 40 GLY 81 - 84 SER 40 MET 82 - 85 SER 40 PRO 83 - 86 SER 40 ARG 219 - 87 SER 40 LEU 220 - 88 THR 41 GLU 43 - 89 THR 41 ARG 80 - 90 THR 41 LEU 220 - 91 THR 41 LEU 221 - 92 ALA 42 PRO 79 - 93 ALA 42 ARG 80 - 94 GLU 43 ASN 45 - 95 GLU 43 PRO 79 - 96 GLU 43 ARG 80 - 97 ASP 44 GLN 46 - 98 ASP 44 PRO 77 - 99 ASP 44 ALA 78 -100 ASP 44 PRO 79 -101 ASN 45 SER 47 -102 ASN 45 PRO 77 -103 GLN 46 ALA 48 -104 SER 47 ASP 73 -105 SER 47 GLY 74 -106 ALA 48 ASN 71 -107 ALA 48 LEU 72 -108 ALA 48 ASP 73 -109 ALA 48 THR 223 -110 VAL 49 PHE 70 -111 VAL 49 ASN 71 -112 VAL 49 LEU 222 -113 VAL 49 THR 223 -114 SER 50 GLN 69 -115 SER 50 PHE 70 -116 ILE 51 GLY 68 -117 ILE 51 GLN 69 -118 HIS 52 SER 66 -119 HIS 52 LEU 67 -120 HIS 52 GLY 68 -121 HIS 52 GLN 69 -122 VAL 53 LYS 65 -123 VAL 53 SER 66 -124 VAL 53 LEU 67 -125 LEU 54 ASN 64 -126 LEU 54 LYS 65 -127 LEU 54 SER 66 -128 GLN 55 ASN 64 -129 GLY 56 ARG 58 -130 GLU 57 LYS 59 -131 ARG 58 ARG 60 -132 LYS 59 ALA 61 -133 ARG 60 ALA 62 -134 ARG 60 ASP 63 -135 ALA 61 ASP 63 -136 ALA 62 ASN 64 -137 LYS 65 LEU 67 -138 SER 66 GLY 68 -139 ILE 75 PRO 77 -140 ALA 78 ARG 80 -141 PRO 79 GLY 81 -142 ARG 80 MET 82 -143 GLY 81 PRO 83 -144 ILE 85 ALA 101 -145 ILE 85 LYS 102 -146 GLU 86 SER 100 -147 GLU 86 ALA 101 -148 VAL 87 VAL 99 -149 VAL 87 SER 100 -150 THR 88 HIS 98 -151 THR 88 VAL 99 -152 PHE 89 LEU 97 -153 PHE 89 HIS 98 -154 ASP 90 ILE 96 -155 ASP 90 LEU 97 -156 ILE 91 ALA 93 -157 ILE 91 ASP 94 -158 ILE 91 GLY 95 -159 ILE 91 ILE 96 -160 ILE 91 LEU 97 -161 ASP 92 ASP 94 -162 ASP 92 GLY 95 -163 ALA 93 GLY 95 -164 ASP 94 ILE 96 -165 GLY 95 LYS 115 -166 ILE 96 THR 113 -167 ILE 96 ILE 114 -168 ILE 96 LYS 115 -169 LEU 97 ILE 112 -170 LEU 97 THR 113 -171 HIS 98 LYS 111 -172 HIS 98 ILE 112 -173 HIS 98 THR 113 -174 VAL 99 GLN 110 -175 VAL 99 LYS 111 -176 SER 100 GLU 109 -177 SER 100 GLN 110 -178 ALA 101 LYS 108 -179 ALA 101 GLU 109 -180 LYS 102 LYS 104 -181 LYS 102 SER 106 -182 LYS 102 GLY 107 -183 LYS 102 LYS 108 -184 ASP 103 ASN 105 -185 ASP 103 SER 106 -186 LYS 104 SER 106 -187 ASN 105 GLY 107 -188 ILE 114 ALA 116 -189 ILE 114 SER 117 -190 LYS 115 SER 117 -191 ALA 116 SER 118 -192 LEU 120 GLU 122 -193 LEU 120 ASP 123 -194 LEU 120 GLU 124 -195 ASN 121 ASP 123 -196 ASN 121 GLU 124 -197 ASN 121 ILE 125 -198 GLU 122 GLU 124 -199 GLU 122 ILE 125 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 ASP 123 LYS 127 -203 GLU 124 GLN 126 -204 GLU 124 LYS 127 -205 ILE 125 LYS 127 -206 ILE 125 MET 128 -207 GLN 126 MET 128 -208 GLN 126 VAL 129 -209 GLN 126 ARG 130 -210 LYS 127 VAL 129 -211 LYS 127 ARG 130 -212 LYS 127 ASP 131 -213 MET 128 ARG 130 -214 MET 128 ASP 131 -215 VAL 129 ASP 131 -216 VAL 129 ALA 132 -217 ARG 130 ALA 132 -218 ARG 130 GLU 133 -219 ASP 131 GLU 133 -220 ASP 131 ALA 134 -221 ASP 131 ASN 135 -222 ALA 132 ALA 134 -223 ALA 132 ASN 135 -224 GLU 133 ASN 135 -225 ALA 134 ALA 136 -226 ASN 135 GLU 137 -227 ASN 135 ALA 138 -228 ALA 136 ALA 138 -229 ALA 136 ASP 139 -230 GLU 137 ASP 139 -231 GLU 137 ARG 140 -232 GLU 137 LYS 141 -233 ALA 138 ARG 140 -234 ALA 138 LYS 141 -235 ALA 138 PHE 142 -236 ASP 139 LYS 141 -237 ASP 139 PHE 142 -238 ASP 139 GLU 143 -239 ARG 140 PHE 142 -240 ARG 140 GLU 143 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 LEU 145 GLN 147 -250 LEU 145 THR 148 -251 LEU 145 ARG 149 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLN 151 LEU 155 -266 GLY 152 HIS 154 -267 GLY 152 LEU 155 -268 GLY 152 LEU 156 -269 ASP 153 LEU 155 -270 ASP 153 LEU 156 -271 ASP 153 HIS 157 -272 HIS 154 LEU 156 -273 HIS 154 HIS 157 -274 HIS 154 SER 158 -275 LEU 155 HIS 157 -276 LEU 155 SER 158 -277 LEU 155 THR 159 -278 LEU 156 SER 158 -279 LEU 156 THR 159 -280 HIS 157 THR 159 -281 HIS 157 ARG 160 -282 SER 158 ARG 160 -283 SER 158 LYS 161 -284 SER 158 GLN 162 -285 THR 159 LYS 161 -286 THR 159 GLN 162 -287 ARG 160 GLN 162 -288 ARG 160 VAL 163 -289 LYS 161 VAL 163 -290 LYS 161 GLU 164 -291 GLN 162 GLU 164 -292 GLN 162 GLU 165 -293 VAL 163 GLU 165 -294 VAL 163 ALA 166 -295 GLU 164 ALA 166 -296 GLU 165 GLY 167 -297 ALA 166 ASP 168 -298 ALA 166 LYS 169 -299 GLY 167 LYS 169 -300 ASP 168 LEU 170 -301 LEU 170 ALA 172 -302 LEU 170 ASP 173 -303 LEU 170 ASP 174 -304 PRO 171 ASP 173 -305 PRO 171 ASP 174 -306 PRO 171 LYS 175 -307 ALA 172 ASP 174 -308 ALA 172 LYS 175 -309 ASP 173 LYS 175 -310 ASP 173 THR 176 -311 ASP 174 THR 176 -312 ASP 174 ALA 177 -313 LYS 175 ALA 177 -314 LYS 175 ILE 178 -315 THR 176 ILE 178 -316 THR 176 GLU 179 -317 ALA 177 GLU 179 -318 ALA 177 SER 180 -319 ALA 177 ALA 181 -320 ILE 178 SER 180 -321 ILE 178 ALA 181 -322 ILE 178 LEU 182 -323 GLU 179 ALA 181 -324 GLU 179 LEU 182 -325 SER 180 LEU 182 -326 SER 180 THR 183 -327 ALA 181 THR 183 -328 ALA 181 ALA 184 -329 ALA 181 LEU 185 -330 LEU 182 ALA 184 -331 LEU 182 LEU 185 -332 THR 183 LEU 185 -333 THR 183 GLU 186 -334 ALA 184 GLU 186 -335 ALA 184 THR 187 -336 ALA 184 ALA 188 -337 LEU 185 THR 187 -338 LEU 185 ALA 188 -339 GLU 186 ALA 188 -340 GLU 186 LEU 189 -341 THR 187 LEU 189 -342 THR 187 LYS 190 -343 ALA 188 LYS 190 -344 LEU 189 GLY 191 -345 GLY 191 ASP 193 -346 GLU 192 LYS 194 -347 ASP 193 ALA 195 -348 ASP 193 ALA 196 -349 LYS 194 ALA 196 -350 LYS 194 ILE 197 -351 LYS 194 GLU 198 -352 ALA 195 ILE 197 -353 ALA 195 GLU 198 -354 ALA 195 ALA 199 -355 ALA 196 GLU 198 -356 ALA 196 ALA 199 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 LYS 200 LEU 204 -366 MET 201 GLU 203 -367 MET 201 LEU 204 -368 MET 201 ALA 205 -369 GLN 202 LEU 204 -370 GLN 202 ALA 205 -371 GLU 203 ALA 205 -372 GLU 203 GLN 206 -373 LEU 204 GLN 206 -374 LEU 204 VAL 207 -375 ALA 205 VAL 207 -376 ALA 205 SER 208 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.585986205372 - VDW energy between peptide-group centers: -387.031073200793 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.58103 - 2 VAL 7 ASN 28 -0.58139 - 3 VAL 7 THR 29 -0.59304 - 4 PRO 9 LYS 27 -0.37968 - 5 LEU 10 ALA 26 -0.45823 - 6 LEU 10 GLN 55 -0.49159 - 7 SER 11 ILE 25 -0.74859 - 8 SER 11 GLN 55 -0.91625 - 9 LEU 12 THR 23 -0.48306 - 10 LEU 12 LEU 24 -0.38829 - 11 LEU 12 LEU 54 -0.67244 - 12 GLY 13 MET 21 -0.31898 - 13 GLY 13 THR 22 -0.40405 - 14 GLY 13 VAL 53 -0.55808 - 15 ILE 14 MET 21 -0.40988 - 16 GLU 15 GLY 19 -0.47615 - 17 GLU 15 VAL 20 -0.78221 - 18 THR 16 GLY 18 -1.30371 - 19 THR 16 LEU 221 -0.31950 - 20 GLY 19 ARG 60 -0.69122 - 21 VAL 20 LYS 59 -0.45741 - 22 VAL 20 ARG 60 -0.61153 - 23 ALA 26 ASN 28 -0.54058 - 24 PRO 32 ILE 91 -0.35849 - 25 THR 33 ASP 90 -0.46753 - 26 LYS 34 THR 88 -0.31818 - 27 LYS 34 PHE 89 -0.44502 - 28 HIS 35 THR 88 -0.44997 - 29 SER 36 VAL 87 -0.43230 - 30 PHE 39 ARG 219 -0.87125 - 31 THR 41 ARG 80 -0.31466 - 32 THR 41 LEU 220 -0.32213 - 33 ALA 42 ARG 80 -0.31905 - 34 GLU 43 ASN 45 -0.65784 - 35 GLU 43 PRO 79 -0.74085 - 36 ASP 44 ALA 78 -0.30222 - 37 SER 47 ASP 73 -0.32175 - 38 SER 47 GLY 74 -0.37793 - 39 ALA 48 LEU 72 -0.43373 - 40 VAL 49 THR 223 -0.80837 - 41 SER 50 PHE 70 -0.68742 - 42 ILE 51 GLN 69 -0.85996 - 43 HIS 52 GLY 68 -0.62408 - 44 VAL 53 SER 66 -0.88589 - 45 LEU 54 ASN 64 -0.32578 - 46 LEU 54 LYS 65 -0.56826 - 47 GLN 55 ASN 64 -0.31160 - 48 ARG 60 ALA 62 -0.94621 - 49 ALA 61 ASP 63 -0.83062 - 50 ILE 85 ALA 101 -0.49611 - 51 ILE 85 LYS 102 -0.31844 - 52 GLU 86 ALA 101 -0.32005 - 53 PHE 89 HIS 98 -0.43665 - 54 ASP 90 LEU 97 -0.69227 - 55 ILE 91 GLY 95 -0.47844 - 56 ILE 91 ILE 96 -0.42927 - 57 ASP 92 ASP 94 -0.91962 - 58 ILE 96 ILE 114 -0.34847 - 59 LEU 97 THR 113 -0.52145 - 60 HIS 98 ILE 112 -0.56369 - 61 VAL 99 LYS 111 -0.46898 - 62 SER 100 GLU 109 -0.40046 - 63 SER 100 GLN 110 -0.52505 - 64 ALA 101 LYS 108 -0.32889 - 65 LYS 102 GLY 107 -0.52407 - 66 ASP 103 ASN 105 -0.71329 - 67 LYS 115 SER 117 -0.88022 - 68 LEU 120 GLU 124 -0.45687 - 69 ASN 121 ASP 123 -1.09464 - 70 ASN 121 GLU 124 -0.67718 - 71 GLU 122 GLU 124 -1.68139 - 72 GLU 122 ILE 125 -0.53952 - 73 ASP 123 ILE 125 -0.98998 - 74 ASP 123 GLN 126 -0.42899 - 75 GLU 124 GLN 126 -1.29661 - 76 GLU 124 LYS 127 -0.65608 - 77 ILE 125 LYS 127 -1.74703 - 78 ILE 125 MET 128 -0.42883 - 79 GLN 126 MET 128 -1.33857 - 80 GLN 126 VAL 129 -0.67490 - 81 LYS 127 VAL 129 -1.38102 - 82 LYS 127 ARG 130 -0.46170 - 83 MET 128 ARG 130 -0.72054 - 84 MET 128 ASP 131 -0.40502 - 85 VAL 129 ASP 131 -1.09373 - 86 ARG 130 ALA 132 -0.51094 - 87 ASP 131 GLU 133 -1.27236 - 88 ASP 131 ALA 134 -0.41036 - 89 ALA 132 ALA 134 -0.84276 - 90 ALA 132 ASN 135 -0.61491 - 91 GLU 133 ASN 135 -1.67075 - 92 ASN 135 GLU 137 -1.18726 - 93 ASN 135 ALA 138 -0.49466 - 94 ALA 136 ALA 138 -1.08542 - 95 ALA 136 ASP 139 -0.57451 - 96 GLU 137 ASP 139 -2.00866 - 97 GLU 137 ARG 140 -0.68730 - 98 ALA 138 ARG 140 -1.24880 - 99 ALA 138 LYS 141 -0.62212 -100 ASP 139 LYS 141 -1.18797 -101 ASP 139 PHE 142 -0.36086 -102 ARG 140 PHE 142 -0.66334 -103 ARG 140 GLU 143 -0.44455 -104 LYS 141 GLU 143 -1.45647 -105 LYS 141 GLU 144 -0.41173 -106 PHE 142 GLU 144 -0.85878 -107 PHE 142 LEU 145 -0.40208 -108 GLU 143 LEU 145 -1.66835 -109 GLU 143 VAL 146 -0.42508 -110 GLU 144 VAL 146 -0.69455 -111 GLU 144 GLN 147 -0.36491 -112 LEU 145 GLN 147 -1.16801 -113 LEU 145 THR 148 -0.36548 -114 VAL 146 THR 148 -0.67255 -115 VAL 146 ARG 149 -0.42304 -116 GLN 147 ARG 149 -1.12749 -117 GLN 147 ASN 150 -0.43724 -118 THR 148 ASN 150 -0.89248 -119 THR 148 GLN 151 -0.33259 -120 ARG 149 GLN 151 -1.68743 -121 ARG 149 GLY 152 -0.54681 -122 ASN 150 GLY 152 -1.10134 -123 ASN 150 ASP 153 -0.35303 -124 GLN 151 ASP 153 -1.10366 -125 GLN 151 HIS 154 -0.55280 -126 GLY 152 HIS 154 -1.79099 -127 GLY 152 LEU 155 -0.75794 -128 ASP 153 LEU 155 -1.28619 -129 ASP 153 LEU 156 -0.55387 -130 HIS 154 LEU 156 -1.03122 -131 HIS 154 HIS 157 -0.52673 -132 LEU 155 HIS 157 -0.96175 -133 LEU 155 SER 158 -0.49900 -134 LEU 156 SER 158 -0.96573 -135 LEU 156 THR 159 -0.54356 -136 HIS 157 THR 159 -1.00722 -137 SER 158 LYS 161 -0.33297 -138 THR 159 LYS 161 -1.20175 -139 THR 159 GLN 162 -0.31705 -140 ARG 160 GLN 162 -0.53366 -141 LYS 161 VAL 163 -1.50343 -142 LYS 161 GLU 164 -0.41307 -143 GLN 162 GLU 164 -0.75858 -144 GLN 162 GLU 165 -0.31754 -145 VAL 163 GLU 165 -1.12310 -146 VAL 163 ALA 166 -0.45414 -147 GLU 164 ALA 166 -1.36591 -148 ALA 166 ASP 168 -1.04348 -149 ALA 166 LYS 169 -0.49203 -150 GLY 167 LYS 169 -0.71612 -151 PRO 171 ASP 173 -1.23912 -152 PRO 171 ASP 174 -0.63638 -153 ALA 172 ASP 174 -1.35436 -154 ALA 172 LYS 175 -0.44626 -155 ASP 173 LYS 175 -0.83245 -156 ASP 174 THR 176 -0.79726 -157 LYS 175 ALA 177 -0.82378 -158 LYS 175 ILE 178 -0.41177 -159 THR 176 ILE 178 -1.03253 -160 THR 176 GLU 179 -0.40767 -161 ALA 177 GLU 179 -1.00741 -162 ALA 177 SER 180 -0.54616 -163 ILE 178 SER 180 -1.40403 -164 ILE 178 ALA 181 -0.61385 -165 GLU 179 ALA 181 -1.05860 -166 GLU 179 LEU 182 -0.41425 -167 SER 180 LEU 182 -1.02502 -168 SER 180 THR 183 -0.41844 -169 ALA 181 THR 183 -1.13560 -170 ALA 181 ALA 184 -0.48755 -171 LEU 182 ALA 184 -1.14980 -172 LEU 182 LEU 185 -0.50533 -173 THR 183 LEU 185 -1.18454 -174 THR 183 GLU 186 -0.44626 -175 ALA 184 GLU 186 -1.13461 -176 ALA 184 THR 187 -0.57294 -177 LEU 185 THR 187 -1.32590 -178 LEU 185 ALA 188 -0.56103 -179 GLU 186 ALA 188 -1.10678 -180 GLU 186 LEU 189 -0.35960 -181 THR 187 LEU 189 -1.04704 -182 ALA 188 LYS 190 -0.71643 -183 ASP 193 ALA 195 -1.03977 -184 ASP 193 ALA 196 -0.40823 -185 LYS 194 ALA 196 -1.08462 -186 LYS 194 ILE 197 -0.57011 -187 ALA 195 ILE 197 -1.38084 -188 ALA 195 GLU 198 -0.81706 -189 ALA 196 GLU 198 -1.38295 -190 ALA 196 ALA 199 -0.42154 -191 ILE 197 ALA 199 -0.79278 -192 ILE 197 LYS 200 -0.39063 -193 GLU 198 LYS 200 -1.01201 -194 GLU 198 MET 201 -0.36557 -195 ALA 199 MET 201 -0.87223 -196 ALA 199 GLN 202 -0.42795 -197 LYS 200 GLN 202 -1.83427 -198 LYS 200 GLU 203 -0.59387 -199 MET 201 GLU 203 -1.19954 -200 MET 201 LEU 204 -0.53565 -201 GLN 202 LEU 204 -1.46961 -202 GLN 202 ALA 205 -0.69973 -203 GLU 203 ALA 205 -1.33765 -204 GLU 203 GLN 206 -0.38352 -205 LEU 204 GLN 206 -0.91143 -206 LEU 204 VAL 207 -0.36745 -207 ALA 205 VAL 207 -0.67334 -208 SER 208 LYS 210 -0.93447 -209 SER 208 LEU 211 -0.37493 -210 GLN 209 LEU 211 -0.84088 -211 GLN 209 MET 212 -0.35017 -212 LYS 210 MET 212 -1.20032 -213 LYS 210 GLU 213 -0.47330 -214 LEU 211 GLU 213 -1.27073 -215 LEU 211 ILE 214 -0.68693 -216 MET 212 ILE 214 -1.28240 -217 MET 212 ALA 215 -0.59558 -218 GLU 213 ALA 215 -0.99647 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.58103 - 2 VAL 7 THR 29 -0.59304 - 3 PRO 9 LYS 27 -0.37968 - 4 LEU 10 ALA 26 -0.45823 - 5 SER 11 ILE 25 -0.74859 - 6 SER 11 GLN 55 -0.91625 - 7 LEU 12 THR 23 -0.48306 - 8 LEU 12 LEU 54 -0.67244 - 9 GLY 13 THR 22 -0.40405 - 10 GLY 13 VAL 53 -0.55808 - 11 ILE 14 MET 21 -0.40988 - 12 GLU 15 VAL 20 -0.78221 - 13 THR 16 GLY 18 -1.30371 - 14 THR 16 LEU 221 -0.31950 - 15 GLY 19 ARG 60 -0.69122 - 16 VAL 20 LYS 59 -0.45741 - 17 ALA 26 ASN 28 -0.54058 - 18 PRO 32 ILE 91 -0.35849 - 19 THR 33 ASP 90 -0.46753 - 20 LYS 34 PHE 89 -0.44502 - 21 HIS 35 THR 88 -0.44997 - 22 SER 36 VAL 87 -0.43230 - 23 PHE 39 ARG 219 -0.87125 - 24 THR 41 LEU 220 -0.32213 - 25 ALA 42 ARG 80 -0.31905 - 26 GLU 43 ASN 45 -0.65784 - 27 GLU 43 PRO 79 -0.74085 - 28 ASP 44 ALA 78 -0.30222 - 29 SER 47 GLY 74 -0.37793 - 30 ALA 48 LEU 72 -0.43373 - 31 VAL 49 THR 223 -0.80837 - 32 SER 50 PHE 70 -0.68742 - 33 ILE 51 GLN 69 -0.85996 - 34 HIS 52 GLY 68 -0.62408 - 35 VAL 53 SER 66 -0.88589 - 36 LEU 54 LYS 65 -0.56826 - 37 GLN 55 ASN 64 -0.31160 - 38 ARG 60 ALA 62 -0.94621 - 39 ALA 61 ASP 63 -0.83062 - 40 ILE 85 ALA 101 -0.49611 - 41 PHE 89 HIS 98 -0.43665 - 42 ASP 90 LEU 97 -0.69227 - 43 ILE 91 GLY 95 -0.47844 - 44 ASP 92 ASP 94 -0.91962 - 45 ILE 96 ILE 114 -0.34847 - 46 LEU 97 THR 113 -0.52145 - 47 HIS 98 ILE 112 -0.56369 - 48 VAL 99 LYS 111 -0.46898 - 49 SER 100 GLN 110 -0.52505 - 50 ALA 101 LYS 108 -0.32889 - 51 LYS 102 GLY 107 -0.52407 - 52 ASP 103 ASN 105 -0.71329 - 53 LYS 115 SER 117 -0.88022 - 54 LEU 120 GLU 124 -0.45687 - 55 ASN 121 ASP 123 -1.09464 - 56 ASN 121 GLU 124 -0.67718 - 57 GLU 122 GLU 124 -1.68139 - 58 GLU 122 ILE 125 -0.53952 - 59 ASP 123 ILE 125 -0.98998 - 60 ASP 123 GLN 126 -0.42899 - 61 GLU 124 GLN 126 -1.29661 - 62 GLU 124 LYS 127 -0.65608 - 63 ILE 125 LYS 127 -1.74703 - 64 ILE 125 MET 128 -0.42883 - 65 GLN 126 MET 128 -1.33857 - 66 GLN 126 VAL 129 -0.67490 - 67 LYS 127 VAL 129 -1.38102 - 68 LYS 127 ARG 130 -0.46170 - 69 MET 128 ARG 130 -0.72054 - 70 MET 128 ASP 131 -0.40502 - 71 VAL 129 ASP 131 -1.09373 - 72 ARG 130 ALA 132 -0.51094 - 73 ASP 131 GLU 133 -1.27236 - 74 ASP 131 ALA 134 -0.41036 - 75 ALA 132 ALA 134 -0.84276 - 76 ALA 132 ASN 135 -0.61491 - 77 GLU 133 ASN 135 -1.67075 - 78 ASN 135 GLU 137 -1.18726 - 79 ASN 135 ALA 138 -0.49466 - 80 ALA 136 ALA 138 -1.08542 - 81 ALA 136 ASP 139 -0.57451 - 82 GLU 137 ASP 139 -2.00866 - 83 GLU 137 ARG 140 -0.68730 - 84 ALA 138 ARG 140 -1.24880 - 85 ALA 138 LYS 141 -0.62212 - 86 ASP 139 LYS 141 -1.18797 - 87 ASP 139 PHE 142 -0.36086 - 88 ARG 140 PHE 142 -0.66334 - 89 ARG 140 GLU 143 -0.44455 - 90 LYS 141 GLU 143 -1.45647 - 91 LYS 141 GLU 144 -0.41173 - 92 PHE 142 GLU 144 -0.85878 - 93 PHE 142 LEU 145 -0.40208 - 94 GLU 143 LEU 145 -1.66835 - 95 GLU 143 VAL 146 -0.42508 - 96 GLU 144 VAL 146 -0.69455 - 97 GLU 144 GLN 147 -0.36491 - 98 LEU 145 GLN 147 -1.16801 - 99 LEU 145 THR 148 -0.36548 -100 VAL 146 THR 148 -0.67255 -101 VAL 146 ARG 149 -0.42304 -102 GLN 147 ARG 149 -1.12749 -103 GLN 147 ASN 150 -0.43724 -104 THR 148 ASN 150 -0.89248 -105 THR 148 GLN 151 -0.33259 -106 ARG 149 GLN 151 -1.68743 -107 ARG 149 GLY 152 -0.54681 -108 ASN 150 GLY 152 -1.10134 -109 ASN 150 ASP 153 -0.35303 -110 GLN 151 ASP 153 -1.10366 -111 GLN 151 HIS 154 -0.55280 -112 GLY 152 HIS 154 -1.79099 -113 GLY 152 LEU 155 -0.75794 -114 ASP 153 LEU 155 -1.28619 -115 ASP 153 LEU 156 -0.55387 -116 HIS 154 LEU 156 -1.03122 -117 HIS 154 HIS 157 -0.52673 -118 LEU 155 HIS 157 -0.96175 -119 LEU 155 SER 158 -0.49900 -120 LEU 156 SER 158 -0.96573 -121 LEU 156 THR 159 -0.54356 -122 HIS 157 THR 159 -1.00722 -123 SER 158 LYS 161 -0.33297 -124 THR 159 LYS 161 -1.20175 -125 THR 159 GLN 162 -0.31705 -126 ARG 160 GLN 162 -0.53366 -127 LYS 161 VAL 163 -1.50343 -128 LYS 161 GLU 164 -0.41307 -129 GLN 162 GLU 164 -0.75858 -130 GLN 162 GLU 165 -0.31754 -131 VAL 163 GLU 165 -1.12310 -132 VAL 163 ALA 166 -0.45414 -133 GLU 164 ALA 166 -1.36591 -134 ALA 166 ASP 168 -1.04348 -135 ALA 166 LYS 169 -0.49203 -136 GLY 167 LYS 169 -0.71612 -137 PRO 171 ASP 173 -1.23912 -138 PRO 171 ASP 174 -0.63638 -139 ALA 172 ASP 174 -1.35436 -140 ALA 172 LYS 175 -0.44626 -141 ASP 173 LYS 175 -0.83245 -142 ASP 174 THR 176 -0.79726 -143 LYS 175 ALA 177 -0.82378 -144 LYS 175 ILE 178 -0.41177 -145 THR 176 ILE 178 -1.03253 -146 THR 176 GLU 179 -0.40767 -147 ALA 177 GLU 179 -1.00741 -148 ALA 177 SER 180 -0.54616 -149 ILE 178 SER 180 -1.40403 -150 ILE 178 ALA 181 -0.61385 -151 GLU 179 ALA 181 -1.05860 -152 GLU 179 LEU 182 -0.41425 -153 SER 180 LEU 182 -1.02502 -154 SER 180 THR 183 -0.41844 -155 ALA 181 THR 183 -1.13560 -156 ALA 181 ALA 184 -0.48755 -157 LEU 182 ALA 184 -1.14980 -158 LEU 182 LEU 185 -0.50533 -159 THR 183 LEU 185 -1.18454 -160 THR 183 GLU 186 -0.44626 -161 ALA 184 GLU 186 -1.13461 -162 ALA 184 THR 187 -0.57294 -163 LEU 185 THR 187 -1.32590 -164 LEU 185 ALA 188 -0.56103 -165 GLU 186 ALA 188 -1.10678 -166 GLU 186 LEU 189 -0.35960 -167 THR 187 LEU 189 -1.04704 -168 ALA 188 LYS 190 -0.71643 -169 ASP 193 ALA 195 -1.03977 -170 ASP 193 ALA 196 -0.40823 -171 LYS 194 ALA 196 -1.08462 -172 LYS 194 ILE 197 -0.57011 -173 ALA 195 ILE 197 -1.38084 -174 ALA 195 GLU 198 -0.81706 -175 ALA 196 GLU 198 -1.38295 -176 ALA 196 ALA 199 -0.42154 -177 ILE 197 ALA 199 -0.79278 -178 ILE 197 LYS 200 -0.39063 -179 GLU 198 LYS 200 -1.01201 -180 GLU 198 MET 201 -0.36557 -181 ALA 199 MET 201 -0.87223 -182 ALA 199 GLN 202 -0.42795 -183 LYS 200 GLN 202 -1.83427 -184 LYS 200 GLU 203 -0.59387 -185 MET 201 GLU 203 -1.19954 -186 MET 201 LEU 204 -0.53565 -187 GLN 202 LEU 204 -1.46961 -188 GLN 202 ALA 205 -0.69973 -189 GLU 203 ALA 205 -1.33765 -190 GLU 203 GLN 206 -0.38352 -191 LEU 204 GLN 206 -0.91143 -192 LEU 204 VAL 207 -0.36745 -193 ALA 205 VAL 207 -0.67334 -194 SER 208 LYS 210 -0.93447 -195 SER 208 LEU 211 -0.37493 -196 GLN 209 LEU 211 -0.84088 -197 GLN 209 MET 212 -0.35017 -198 LYS 210 MET 212 -1.20032 -199 LYS 210 GLU 213 -0.47330 -200 LEU 211 GLU 213 -1.27073 -201 LEU 211 ILE 214 -0.68693 -202 MET 212 ILE 214 -1.28240 -203 MET 212 ALA 215 -0.59558 -204 GLU 213 ALA 215 -0.99647 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 174 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 41 44 80 77 -antiparallel beta 6 49 52 70 67 -antiparallel beta 7 52 55 66 63 -antiparallel beta 8 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 42 45 81 78 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 175 191 - helix 194 209 - helix 210 216 - roznica 0.385245472839580 1 - roznica 0.384548813136610 1 - roznica 0.383847730834184 1 - roznica 0.383143150074677 1 - roznica 0.382435955450515 1 - roznica 0.381726992634059 1 - roznica 0.381017069368039 1 - roznica 0.380306956741419 1 - roznica 0.379597390741217 1 - roznica 0.378889074010822 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 GLN 84 - 75 VAL 38 ASN 218 - 76 PHE 39 PRO 83 - 77 PHE 39 GLN 84 - 78 PHE 39 ASN 218 - 79 PHE 39 ARG 219 - 80 PHE 39 LEU 220 - 81 SER 40 ALA 42 - 82 SER 40 ARG 80 - 83 SER 40 GLY 81 - 84 SER 40 MET 82 - 85 SER 40 PRO 83 - 86 SER 40 ARG 219 - 87 SER 40 LEU 220 - 88 THR 41 GLU 43 - 89 THR 41 ARG 80 - 90 THR 41 LEU 220 - 91 THR 41 LEU 221 - 92 ALA 42 PRO 79 - 93 ALA 42 ARG 80 - 94 GLU 43 ASN 45 - 95 GLU 43 PRO 79 - 96 GLU 43 ARG 80 - 97 ASP 44 GLN 46 - 98 ASP 44 PRO 77 - 99 ASP 44 ALA 78 -100 ASP 44 PRO 79 -101 ASN 45 SER 47 -102 ASN 45 PRO 77 -103 GLN 46 ALA 48 -104 SER 47 ASP 73 -105 SER 47 GLY 74 -106 ALA 48 ASN 71 -107 ALA 48 LEU 72 -108 ALA 48 ASP 73 -109 ALA 48 THR 223 -110 VAL 49 PHE 70 -111 VAL 49 ASN 71 -112 VAL 49 LEU 222 -113 VAL 49 THR 223 -114 SER 50 GLN 69 -115 SER 50 PHE 70 -116 ILE 51 GLY 68 -117 ILE 51 GLN 69 -118 HIS 52 SER 66 -119 HIS 52 LEU 67 -120 HIS 52 GLY 68 -121 HIS 52 GLN 69 -122 VAL 53 LYS 65 -123 VAL 53 SER 66 -124 VAL 53 LEU 67 -125 LEU 54 ASN 64 -126 LEU 54 LYS 65 -127 LEU 54 SER 66 -128 GLN 55 ASN 64 -129 GLY 56 ARG 58 -130 GLU 57 LYS 59 -131 ARG 58 ARG 60 -132 LYS 59 ALA 61 -133 ARG 60 ALA 62 -134 ARG 60 ASP 63 -135 ALA 61 ASP 63 -136 ALA 62 ASN 64 -137 LYS 65 LEU 67 -138 SER 66 GLY 68 -139 ILE 75 PRO 77 -140 ALA 78 ARG 80 -141 PRO 79 GLY 81 -142 ARG 80 MET 82 -143 GLY 81 PRO 83 -144 ILE 85 ALA 101 -145 ILE 85 LYS 102 -146 GLU 86 SER 100 -147 GLU 86 ALA 101 -148 VAL 87 VAL 99 -149 VAL 87 SER 100 -150 THR 88 HIS 98 -151 THR 88 VAL 99 -152 PHE 89 LEU 97 -153 PHE 89 HIS 98 -154 ASP 90 ILE 96 -155 ASP 90 LEU 97 -156 ILE 91 ALA 93 -157 ILE 91 ASP 94 -158 ILE 91 GLY 95 -159 ILE 91 ILE 96 -160 ILE 91 LEU 97 -161 ASP 92 ASP 94 -162 ASP 92 GLY 95 -163 ALA 93 GLY 95 -164 ASP 94 ILE 96 -165 GLY 95 LYS 115 -166 ILE 96 THR 113 -167 ILE 96 ILE 114 -168 ILE 96 LYS 115 -169 LEU 97 ILE 112 -170 LEU 97 THR 113 -171 HIS 98 LYS 111 -172 HIS 98 ILE 112 -173 HIS 98 THR 113 -174 VAL 99 GLN 110 -175 VAL 99 LYS 111 -176 SER 100 GLU 109 -177 SER 100 GLN 110 -178 ALA 101 LYS 108 -179 ALA 101 GLU 109 -180 LYS 102 LYS 104 -181 LYS 102 SER 106 -182 LYS 102 GLY 107 -183 LYS 102 LYS 108 -184 ASP 103 ASN 105 -185 ASP 103 SER 106 -186 LYS 104 SER 106 -187 ASN 105 GLY 107 -188 ILE 114 ALA 116 -189 ILE 114 SER 117 -190 LYS 115 SER 117 -191 ALA 116 SER 118 -192 LEU 120 GLU 122 -193 LEU 120 ASP 123 -194 LEU 120 GLU 124 -195 ASN 121 ASP 123 -196 ASN 121 GLU 124 -197 ASN 121 ILE 125 -198 GLU 122 GLU 124 -199 GLU 122 ILE 125 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 ALA 134 ALA 136 -225 ASN 135 GLU 137 -226 ASN 135 ALA 138 -227 ASN 135 ASP 139 -228 ALA 136 ALA 138 -229 ALA 136 ASP 139 -230 GLU 137 ASP 139 -231 GLU 137 ARG 140 -232 GLU 137 LYS 141 -233 ALA 138 ARG 140 -234 ALA 138 LYS 141 -235 ALA 138 PHE 142 -236 ASP 139 LYS 141 -237 ASP 139 PHE 142 -238 ASP 139 GLU 143 -239 ARG 140 PHE 142 -240 ARG 140 GLU 143 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 LEU 145 GLN 147 -250 LEU 145 THR 148 -251 LEU 145 ARG 149 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLN 151 LEU 155 -266 GLY 152 HIS 154 -267 GLY 152 LEU 155 -268 GLY 152 LEU 156 -269 ASP 153 LEU 155 -270 ASP 153 LEU 156 -271 ASP 153 HIS 157 -272 HIS 154 LEU 156 -273 HIS 154 HIS 157 -274 HIS 154 SER 158 -275 LEU 155 HIS 157 -276 LEU 155 SER 158 -277 LEU 155 THR 159 -278 LEU 156 SER 158 -279 LEU 156 THR 159 -280 HIS 157 THR 159 -281 HIS 157 ARG 160 -282 SER 158 ARG 160 -283 SER 158 LYS 161 -284 SER 158 GLN 162 -285 THR 159 LYS 161 -286 THR 159 GLN 162 -287 ARG 160 GLN 162 -288 ARG 160 VAL 163 -289 LYS 161 VAL 163 -290 LYS 161 GLU 164 -291 GLN 162 GLU 164 -292 GLN 162 GLU 165 -293 VAL 163 GLU 165 -294 VAL 163 ALA 166 -295 GLU 164 ALA 166 -296 GLU 165 GLY 167 -297 ALA 166 ASP 168 -298 ALA 166 LYS 169 -299 GLY 167 LYS 169 -300 ASP 168 LEU 170 -301 LEU 170 ALA 172 -302 LEU 170 ASP 173 -303 LEU 170 ASP 174 -304 PRO 171 ASP 173 -305 PRO 171 ASP 174 -306 PRO 171 LYS 175 -307 ALA 172 ASP 174 -308 ALA 172 LYS 175 -309 ASP 173 LYS 175 -310 ASP 173 THR 176 -311 ASP 174 THR 176 -312 ASP 174 ALA 177 -313 LYS 175 ALA 177 -314 LYS 175 ILE 178 -315 THR 176 ILE 178 -316 THR 176 GLU 179 -317 ALA 177 GLU 179 -318 ALA 177 SER 180 -319 ALA 177 ALA 181 -320 ILE 178 SER 180 -321 ILE 178 ALA 181 -322 ILE 178 LEU 182 -323 GLU 179 ALA 181 -324 GLU 179 LEU 182 -325 SER 180 LEU 182 -326 SER 180 THR 183 -327 ALA 181 THR 183 -328 ALA 181 ALA 184 -329 ALA 181 LEU 185 -330 LEU 182 ALA 184 -331 LEU 182 LEU 185 -332 THR 183 LEU 185 -333 THR 183 GLU 186 -334 ALA 184 GLU 186 -335 ALA 184 THR 187 -336 ALA 184 ALA 188 -337 LEU 185 THR 187 -338 LEU 185 ALA 188 -339 GLU 186 ALA 188 -340 GLU 186 LEU 189 -341 THR 187 LEU 189 -342 THR 187 LYS 190 -343 ALA 188 LYS 190 -344 LEU 189 GLY 191 -345 GLY 191 ASP 193 -346 GLU 192 LYS 194 -347 ASP 193 ALA 195 -348 ASP 193 ALA 196 -349 LYS 194 ALA 196 -350 LYS 194 ILE 197 -351 LYS 194 GLU 198 -352 ALA 195 ILE 197 -353 ALA 195 GLU 198 -354 ALA 195 ALA 199 -355 ALA 196 GLU 198 -356 ALA 196 ALA 199 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.300687332956 - VDW energy between peptide-group centers: -389.514847482538 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.58090 - 2 VAL 7 ASN 28 -0.57882 - 3 VAL 7 THR 29 -0.59459 - 4 PRO 9 LYS 27 -0.38116 - 5 LEU 10 ALA 26 -0.45487 - 6 LEU 10 GLN 55 -0.49480 - 7 SER 11 ILE 25 -0.75109 - 8 SER 11 GLN 55 -0.91340 - 9 LEU 12 THR 23 -0.48403 - 10 LEU 12 LEU 24 -0.39210 - 11 LEU 12 LEU 54 -0.67781 - 12 GLY 13 MET 21 -0.31789 - 13 GLY 13 THR 22 -0.39923 - 14 GLY 13 VAL 53 -0.56007 - 15 ILE 14 MET 21 -0.40749 - 16 GLU 15 GLY 19 -0.47410 - 17 GLU 15 VAL 20 -0.79135 - 18 THR 16 GLY 18 -1.30777 - 19 THR 16 LEU 221 -0.31731 - 20 GLY 19 ARG 60 -0.69438 - 21 VAL 20 LYS 59 -0.45430 - 22 VAL 20 ARG 60 -0.61048 - 23 ALA 26 ASN 28 -0.54215 - 24 PRO 32 ILE 91 -0.36419 - 25 THR 33 ASP 90 -0.46961 - 26 LYS 34 THR 88 -0.32051 - 27 LYS 34 PHE 89 -0.45020 - 28 HIS 35 THR 88 -0.45374 - 29 SER 36 VAL 87 -0.42810 - 30 PHE 39 ARG 219 -0.86074 - 31 THR 41 ARG 80 -0.31265 - 32 THR 41 LEU 220 -0.31996 - 33 ALA 42 ARG 80 -0.30063 - 34 GLU 43 ASN 45 -0.67315 - 35 GLU 43 PRO 79 -0.68016 - 36 ASP 44 ALA 78 -0.30134 - 37 SER 47 ASP 73 -0.32395 - 38 SER 47 GLY 74 -0.37623 - 39 ALA 48 LEU 72 -0.43087 - 40 VAL 49 THR 223 -0.80560 - 41 SER 50 PHE 70 -0.69676 - 42 ILE 51 GLN 69 -0.87068 - 43 HIS 52 GLY 68 -0.62120 - 44 VAL 53 SER 66 -0.87941 - 45 LEU 54 ASN 64 -0.32433 - 46 LEU 54 LYS 65 -0.56789 - 47 GLN 55 ASN 64 -0.31032 - 48 ARG 60 ALA 62 -0.94539 - 49 ALA 61 ASP 63 -0.83007 - 50 ILE 85 ALA 101 -0.49418 - 51 ILE 85 LYS 102 -0.31783 - 52 GLU 86 ALA 101 -0.32124 - 53 PHE 89 HIS 98 -0.43657 - 54 ASP 90 LEU 97 -0.68776 - 55 ILE 91 GLY 95 -0.47393 - 56 ILE 91 ILE 96 -0.43018 - 57 ASP 92 ASP 94 -0.90759 - 58 ILE 96 ILE 114 -0.34742 - 59 LEU 97 THR 113 -0.52488 - 60 HIS 98 ILE 112 -0.56870 - 61 VAL 99 LYS 111 -0.46352 - 62 SER 100 GLU 109 -0.39370 - 63 SER 100 GLN 110 -0.52109 - 64 ALA 101 LYS 108 -0.32675 - 65 LYS 102 GLY 107 -0.52042 - 66 ASP 103 ASN 105 -0.70315 - 67 LYS 115 SER 117 -0.87428 - 68 LEU 120 GLU 124 -0.44859 - 69 ASN 121 ASP 123 -1.08316 - 70 ASN 121 GLU 124 -0.64077 - 71 GLU 122 GLU 124 -1.57363 - 72 GLU 122 ILE 125 -0.53139 - 73 ASP 123 ILE 125 -1.02081 - 74 ASP 123 GLN 126 -0.44577 - 75 GLU 124 GLN 126 -1.36325 - 76 GLU 124 LYS 127 -0.65717 - 77 ILE 125 LYS 127 -1.68271 - 78 ILE 125 MET 128 -0.42723 - 79 GLN 126 MET 128 -1.29903 - 80 GLN 126 VAL 129 -0.66266 - 81 LYS 127 VAL 129 -1.44035 - 82 LYS 127 ARG 130 -0.47073 - 83 MET 128 ARG 130 -0.73031 - 84 MET 128 ASP 131 -0.40419 - 85 VAL 129 ASP 131 -1.08388 - 86 ARG 130 ALA 132 -0.53237 - 87 ASP 131 GLU 133 -1.33513 - 88 ASP 131 ALA 134 -0.41815 - 89 ALA 132 ALA 134 -0.85467 - 90 ALA 132 ASN 135 -0.58003 - 91 GLU 133 ASN 135 -1.50820 - 92 ASN 135 GLU 137 -1.25883 - 93 ASN 135 ALA 138 -0.51320 - 94 ALA 136 ALA 138 -1.09280 - 95 ALA 136 ASP 139 -0.56828 - 96 GLU 137 ASP 139 -1.89259 - 97 GLU 137 ARG 140 -0.66322 - 98 ALA 138 ARG 140 -1.26543 - 99 ALA 138 LYS 141 -0.61737 -100 ASP 139 LYS 141 -1.19049 -101 ASP 139 PHE 142 -0.37588 -102 ARG 140 PHE 142 -0.68870 -103 ARG 140 GLU 143 -0.45679 -104 LYS 141 GLU 143 -1.48385 -105 LYS 141 GLU 144 -0.41369 -106 PHE 142 GLU 144 -0.85738 -107 PHE 142 LEU 145 -0.39723 -108 GLU 143 LEU 145 -1.57648 -109 GLU 143 VAL 146 -0.41607 -110 GLU 144 VAL 146 -0.70606 -111 GLU 144 GLN 147 -0.36031 -112 LEU 145 GLN 147 -1.13799 -113 LEU 145 THR 148 -0.37000 -114 VAL 146 THR 148 -0.68055 -115 VAL 146 ARG 149 -0.43287 -116 GLN 147 ARG 149 -1.16267 -117 GLN 147 ASN 150 -0.44263 -118 THR 148 ASN 150 -0.89428 -119 THR 148 GLN 151 -0.33621 -120 ARG 149 GLN 151 -1.62681 -121 ARG 149 GLY 152 -0.52884 -122 ASN 150 GLY 152 -1.08940 -123 ASN 150 ASP 153 -0.35467 -124 GLN 151 ASP 153 -1.11532 -125 GLN 151 HIS 154 -0.55505 -126 GLY 152 HIS 154 -1.77598 -127 GLY 152 LEU 155 -0.75756 -128 ASP 153 LEU 155 -1.29193 -129 ASP 153 LEU 156 -0.55694 -130 HIS 154 LEU 156 -1.03717 -131 HIS 154 HIS 157 -0.53069 -132 LEU 155 HIS 157 -0.97171 -133 LEU 155 SER 158 -0.50065 -134 LEU 156 SER 158 -0.95684 -135 LEU 156 THR 159 -0.53162 -136 HIS 157 THR 159 -1.00636 -137 SER 158 ARG 160 -0.51136 -138 SER 158 LYS 161 -0.34866 -139 THR 159 LYS 161 -1.23388 -140 THR 159 GLN 162 -0.32068 -141 ARG 160 GLN 162 -0.53965 -142 LYS 161 VAL 163 -1.42093 -143 LYS 161 GLU 164 -0.40981 -144 GLN 162 GLU 164 -0.80184 -145 GLN 162 GLU 165 -0.32970 -146 VAL 163 GLU 165 -1.15667 -147 VAL 163 ALA 166 -0.45410 -148 GLU 164 ALA 166 -1.32101 -149 ALA 166 ASP 168 -1.03682 -150 ALA 166 LYS 169 -0.48946 -151 GLY 167 LYS 169 -0.70881 -152 PRO 171 ASP 173 -1.23283 -153 PRO 171 ASP 174 -0.63365 -154 ALA 172 ASP 174 -1.35289 -155 ALA 172 LYS 175 -0.44572 -156 ASP 173 LYS 175 -0.83323 -157 ASP 174 THR 176 -0.79635 -158 ASP 174 ALA 177 -0.30280 -159 LYS 175 ALA 177 -0.83618 -160 LYS 175 ILE 178 -0.41417 -161 THR 176 ILE 178 -1.02609 -162 THR 176 GLU 179 -0.40500 -163 ALA 177 GLU 179 -1.00051 -164 ALA 177 SER 180 -0.53778 -165 ILE 178 SER 180 -1.37710 -166 ILE 178 ALA 181 -0.61185 -167 GLU 179 ALA 181 -1.06781 -168 GLU 179 LEU 182 -0.41998 -169 SER 180 LEU 182 -1.02934 -170 SER 180 THR 183 -0.42251 -171 ALA 181 THR 183 -1.13167 -172 ALA 181 ALA 184 -0.48968 -173 LEU 182 ALA 184 -1.15656 -174 LEU 182 LEU 185 -0.50501 -175 THR 183 LEU 185 -1.17635 -176 THR 183 GLU 186 -0.44420 -177 ALA 184 GLU 186 -1.13205 -178 ALA 184 THR 187 -0.57367 -179 LEU 185 THR 187 -1.33753 -180 LEU 185 ALA 188 -0.56662 -181 GLU 186 ALA 188 -1.11525 -182 GLU 186 LEU 189 -0.36122 -183 THR 187 LEU 189 -1.04810 -184 ALA 188 LYS 190 -0.71286 -185 ASP 193 ALA 195 -1.03395 -186 ASP 193 ALA 196 -0.40947 -187 LYS 194 ALA 196 -1.10280 -188 LYS 194 ILE 197 -0.57122 -189 ALA 195 ILE 197 -1.37020 -190 ALA 195 GLU 198 -0.80959 -191 ALA 196 GLU 198 -1.38171 -192 ALA 196 ALA 199 -0.42633 -193 ILE 197 ALA 199 -0.79775 -194 ILE 197 LYS 200 -0.40022 -195 GLU 198 LYS 200 -1.05223 -196 GLU 198 MET 201 -0.37108 -197 ALA 199 MET 201 -0.85710 -198 ALA 199 GLN 202 -0.42516 -199 LYS 200 GLN 202 -1.80293 -200 LYS 200 GLU 203 -0.58545 -201 MET 201 GLU 203 -1.19919 -202 MET 201 LEU 204 -0.53934 -203 GLN 202 LEU 204 -1.47763 -204 GLN 202 ALA 205 -0.70252 -205 GLU 203 ALA 205 -1.33956 -206 GLU 203 GLN 206 -0.38278 -207 LEU 204 GLN 206 -0.90771 -208 LEU 204 VAL 207 -0.36798 -209 ALA 205 VAL 207 -0.67291 -210 SER 208 LYS 210 -0.93032 -211 SER 208 LEU 211 -0.37724 -212 GLN 209 LEU 211 -0.84727 -213 GLN 209 MET 212 -0.35185 -214 LYS 210 MET 212 -1.19690 -215 LYS 210 GLU 213 -0.47264 -216 LEU 211 GLU 213 -1.27379 -217 LEU 211 ILE 214 -0.68580 -218 MET 212 ILE 214 -1.28182 -219 MET 212 ALA 215 -0.60041 -220 GLU 213 ALA 215 -1.01183 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.58090 - 2 VAL 7 THR 29 -0.59459 - 3 PRO 9 LYS 27 -0.38116 - 4 LEU 10 ALA 26 -0.45487 - 5 SER 11 ILE 25 -0.75109 - 6 SER 11 GLN 55 -0.91340 - 7 LEU 12 THR 23 -0.48403 - 8 LEU 12 LEU 54 -0.67781 - 9 GLY 13 THR 22 -0.39923 - 10 GLY 13 VAL 53 -0.56007 - 11 ILE 14 MET 21 -0.40749 - 12 GLU 15 VAL 20 -0.79135 - 13 THR 16 GLY 18 -1.30777 - 14 THR 16 LEU 221 -0.31731 - 15 GLY 19 ARG 60 -0.69438 - 16 VAL 20 LYS 59 -0.45430 - 17 ALA 26 ASN 28 -0.54215 - 18 PRO 32 ILE 91 -0.36419 - 19 THR 33 ASP 90 -0.46961 - 20 LYS 34 PHE 89 -0.45020 - 21 HIS 35 THR 88 -0.45374 - 22 SER 36 VAL 87 -0.42810 - 23 PHE 39 ARG 219 -0.86074 - 24 THR 41 ARG 80 -0.31265 - 25 THR 41 LEU 220 -0.31996 - 26 GLU 43 ASN 45 -0.67315 - 27 GLU 43 PRO 79 -0.68016 - 28 ASP 44 ALA 78 -0.30134 - 29 SER 47 GLY 74 -0.37623 - 30 ALA 48 LEU 72 -0.43087 - 31 VAL 49 THR 223 -0.80560 - 32 SER 50 PHE 70 -0.69676 - 33 ILE 51 GLN 69 -0.87068 - 34 HIS 52 GLY 68 -0.62120 - 35 VAL 53 SER 66 -0.87941 - 36 LEU 54 LYS 65 -0.56789 - 37 GLN 55 ASN 64 -0.31032 - 38 ARG 60 ALA 62 -0.94539 - 39 ALA 61 ASP 63 -0.83007 - 40 ILE 85 ALA 101 -0.49418 - 41 PHE 89 HIS 98 -0.43657 - 42 ASP 90 LEU 97 -0.68776 - 43 ILE 91 GLY 95 -0.47393 - 44 ASP 92 ASP 94 -0.90759 - 45 ILE 96 ILE 114 -0.34742 - 46 LEU 97 THR 113 -0.52488 - 47 HIS 98 ILE 112 -0.56870 - 48 VAL 99 LYS 111 -0.46352 - 49 SER 100 GLN 110 -0.52109 - 50 ALA 101 LYS 108 -0.32675 - 51 LYS 102 GLY 107 -0.52042 - 52 ASP 103 ASN 105 -0.70315 - 53 LYS 115 SER 117 -0.87428 - 54 LEU 120 GLU 124 -0.44859 - 55 ASN 121 ASP 123 -1.08316 - 56 ASN 121 GLU 124 -0.64077 - 57 GLU 122 GLU 124 -1.57363 - 58 GLU 122 ILE 125 -0.53139 - 59 ASP 123 ILE 125 -1.02081 - 60 ASP 123 GLN 126 -0.44577 - 61 GLU 124 GLN 126 -1.36325 - 62 GLU 124 LYS 127 -0.65717 - 63 ILE 125 LYS 127 -1.68271 - 64 ILE 125 MET 128 -0.42723 - 65 GLN 126 MET 128 -1.29903 - 66 GLN 126 VAL 129 -0.66266 - 67 LYS 127 VAL 129 -1.44035 - 68 LYS 127 ARG 130 -0.47073 - 69 MET 128 ARG 130 -0.73031 - 70 MET 128 ASP 131 -0.40419 - 71 VAL 129 ASP 131 -1.08388 - 72 ARG 130 ALA 132 -0.53237 - 73 ASP 131 GLU 133 -1.33513 - 74 ASP 131 ALA 134 -0.41815 - 75 ALA 132 ALA 134 -0.85467 - 76 ALA 132 ASN 135 -0.58003 - 77 GLU 133 ASN 135 -1.50820 - 78 ASN 135 GLU 137 -1.25883 - 79 ASN 135 ALA 138 -0.51320 - 80 ALA 136 ALA 138 -1.09280 - 81 ALA 136 ASP 139 -0.56828 - 82 GLU 137 ASP 139 -1.89259 - 83 GLU 137 ARG 140 -0.66322 - 84 ALA 138 ARG 140 -1.26543 - 85 ALA 138 LYS 141 -0.61737 - 86 ASP 139 LYS 141 -1.19049 - 87 ASP 139 PHE 142 -0.37588 - 88 ARG 140 PHE 142 -0.68870 - 89 ARG 140 GLU 143 -0.45679 - 90 LYS 141 GLU 143 -1.48385 - 91 LYS 141 GLU 144 -0.41369 - 92 PHE 142 GLU 144 -0.85738 - 93 PHE 142 LEU 145 -0.39723 - 94 GLU 143 LEU 145 -1.57648 - 95 GLU 143 VAL 146 -0.41607 - 96 GLU 144 VAL 146 -0.70606 - 97 GLU 144 GLN 147 -0.36031 - 98 LEU 145 GLN 147 -1.13799 - 99 LEU 145 THR 148 -0.37000 -100 VAL 146 THR 148 -0.68055 -101 VAL 146 ARG 149 -0.43287 -102 GLN 147 ARG 149 -1.16267 -103 GLN 147 ASN 150 -0.44263 -104 THR 148 ASN 150 -0.89428 -105 THR 148 GLN 151 -0.33621 -106 ARG 149 GLN 151 -1.62681 -107 ARG 149 GLY 152 -0.52884 -108 ASN 150 GLY 152 -1.08940 -109 ASN 150 ASP 153 -0.35467 -110 GLN 151 ASP 153 -1.11532 -111 GLN 151 HIS 154 -0.55505 -112 GLY 152 HIS 154 -1.77598 -113 GLY 152 LEU 155 -0.75756 -114 ASP 153 LEU 155 -1.29193 -115 ASP 153 LEU 156 -0.55694 -116 HIS 154 LEU 156 -1.03717 -117 HIS 154 HIS 157 -0.53069 -118 LEU 155 HIS 157 -0.97171 -119 LEU 155 SER 158 -0.50065 -120 LEU 156 SER 158 -0.95684 -121 LEU 156 THR 159 -0.53162 -122 HIS 157 THR 159 -1.00636 -123 SER 158 ARG 160 -0.51136 -124 SER 158 LYS 161 -0.34866 -125 THR 159 LYS 161 -1.23388 -126 THR 159 GLN 162 -0.32068 -127 ARG 160 GLN 162 -0.53965 -128 LYS 161 VAL 163 -1.42093 -129 LYS 161 GLU 164 -0.40981 -130 GLN 162 GLU 164 -0.80184 -131 GLN 162 GLU 165 -0.32970 -132 VAL 163 GLU 165 -1.15667 -133 VAL 163 ALA 166 -0.45410 -134 GLU 164 ALA 166 -1.32101 -135 ALA 166 ASP 168 -1.03682 -136 ALA 166 LYS 169 -0.48946 -137 GLY 167 LYS 169 -0.70881 -138 PRO 171 ASP 173 -1.23283 -139 PRO 171 ASP 174 -0.63365 -140 ALA 172 ASP 174 -1.35289 -141 ALA 172 LYS 175 -0.44572 -142 ASP 173 LYS 175 -0.83323 -143 ASP 174 THR 176 -0.79635 -144 ASP 174 ALA 177 -0.30280 -145 LYS 175 ALA 177 -0.83618 -146 LYS 175 ILE 178 -0.41417 -147 THR 176 ILE 178 -1.02609 -148 THR 176 GLU 179 -0.40500 -149 ALA 177 GLU 179 -1.00051 -150 ALA 177 SER 180 -0.53778 -151 ILE 178 SER 180 -1.37710 -152 ILE 178 ALA 181 -0.61185 -153 GLU 179 ALA 181 -1.06781 -154 GLU 179 LEU 182 -0.41998 -155 SER 180 LEU 182 -1.02934 -156 SER 180 THR 183 -0.42251 -157 ALA 181 THR 183 -1.13167 -158 ALA 181 ALA 184 -0.48968 -159 LEU 182 ALA 184 -1.15656 -160 LEU 182 LEU 185 -0.50501 -161 THR 183 LEU 185 -1.17635 -162 THR 183 GLU 186 -0.44420 -163 ALA 184 GLU 186 -1.13205 -164 ALA 184 THR 187 -0.57367 -165 LEU 185 THR 187 -1.33753 -166 LEU 185 ALA 188 -0.56662 -167 GLU 186 ALA 188 -1.11525 -168 GLU 186 LEU 189 -0.36122 -169 THR 187 LEU 189 -1.04810 -170 ALA 188 LYS 190 -0.71286 -171 ASP 193 ALA 195 -1.03395 -172 ASP 193 ALA 196 -0.40947 -173 LYS 194 ALA 196 -1.10280 -174 LYS 194 ILE 197 -0.57122 -175 ALA 195 ILE 197 -1.37020 -176 ALA 195 GLU 198 -0.80959 -177 ALA 196 GLU 198 -1.38171 -178 ALA 196 ALA 199 -0.42633 -179 ILE 197 ALA 199 -0.79775 -180 ILE 197 LYS 200 -0.40022 -181 GLU 198 LYS 200 -1.05223 -182 GLU 198 MET 201 -0.37108 -183 ALA 199 MET 201 -0.85710 -184 ALA 199 GLN 202 -0.42516 -185 LYS 200 GLN 202 -1.80293 -186 LYS 200 GLU 203 -0.58545 -187 MET 201 GLU 203 -1.19919 -188 MET 201 LEU 204 -0.53934 -189 GLN 202 LEU 204 -1.47763 -190 GLN 202 ALA 205 -0.70252 -191 GLU 203 ALA 205 -1.33956 -192 GLU 203 GLN 206 -0.38278 -193 LEU 204 GLN 206 -0.90771 -194 LEU 204 VAL 207 -0.36798 -195 ALA 205 VAL 207 -0.67291 -196 SER 208 LYS 210 -0.93032 -197 SER 208 LEU 211 -0.37724 -198 GLN 209 LEU 211 -0.84727 -199 GLN 209 MET 212 -0.35185 -200 LYS 210 MET 212 -1.19690 -201 LYS 210 GLU 213 -0.47264 -202 LEU 211 GLU 213 -1.27379 -203 LEU 211 ILE 214 -0.68580 -204 MET 212 ILE 214 -1.28182 -205 MET 212 ALA 215 -0.60041 -206 GLU 213 ALA 215 -1.01183 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.378182568383933 1 - roznica 0.377478625611377 1 - roznica 0.376777860344606 1 - roznica 0.376080862119038 1 - roznica 0.375388197463945 1 - roznica 0.374700411968025 1 - roznica 0.374018032226037 1 - roznica 0.373341567637211 1 - roznica 0.372671512040408 1 - roznica 0.372008345140194 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 GLN 84 - 75 VAL 38 ASN 218 - 76 PHE 39 PRO 83 - 77 PHE 39 GLN 84 - 78 PHE 39 ASN 218 - 79 PHE 39 ARG 219 - 80 PHE 39 LEU 220 - 81 SER 40 ALA 42 - 82 SER 40 ARG 80 - 83 SER 40 GLY 81 - 84 SER 40 MET 82 - 85 SER 40 PRO 83 - 86 SER 40 ARG 219 - 87 SER 40 LEU 220 - 88 THR 41 GLU 43 - 89 THR 41 ARG 80 - 90 THR 41 LEU 220 - 91 THR 41 LEU 221 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 ASN 45 PRO 77 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 ILE 114 ALA 116 -188 LYS 115 SER 117 -189 ALA 116 SER 118 -190 LEU 120 GLU 122 -191 LEU 120 ASP 123 -192 LEU 120 GLU 124 -193 ASN 121 ASP 123 -194 ASN 121 GLU 124 -195 ASN 121 ILE 125 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 ASP 123 ILE 125 -199 ASP 123 GLN 126 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 LYS 194 ALA 196 -348 LYS 194 ILE 197 -349 LYS 194 GLU 198 -350 ALA 195 ILE 197 -351 ALA 195 GLU 198 -352 ALA 195 ALA 199 -353 ALA 196 GLU 198 -354 ALA 196 ALA 199 -355 ILE 197 ALA 199 -356 ILE 197 LYS 200 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLU 203 ALA 205 -369 GLU 203 GLN 206 -370 LEU 204 GLN 206 -371 LEU 204 VAL 207 -372 ALA 205 VAL 207 -373 ALA 205 SER 208 -374 GLN 206 SER 208 -375 VAL 207 GLN 209 -376 SER 208 LYS 210 -377 SER 208 LEU 211 -378 GLN 209 LEU 211 -379 GLN 209 MET 212 -380 LYS 210 MET 212 -381 LYS 210 GLU 213 -382 LYS 210 ILE 214 -383 LEU 211 GLU 213 -384 LEU 211 ILE 214 -385 LEU 211 ALA 215 -386 MET 212 ILE 214 -387 MET 212 ALA 215 -388 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.041090796430 - VDW energy between peptide-group centers: -391.510830130323 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.57858 - 2 VAL 7 ASN 28 -0.57766 - 3 VAL 7 THR 29 -0.59512 - 4 PRO 9 LYS 27 -0.38322 - 5 LEU 10 ALA 26 -0.45144 - 6 LEU 10 GLN 55 -0.49766 - 7 SER 11 ILE 25 -0.75251 - 8 SER 11 GLN 55 -0.91116 - 9 LEU 12 THR 23 -0.48480 - 10 LEU 12 LEU 24 -0.39552 - 11 LEU 12 LEU 54 -0.68293 - 12 GLY 13 MET 21 -0.31638 - 13 GLY 13 THR 22 -0.39555 - 14 GLY 13 VAL 53 -0.56319 - 15 ILE 14 MET 21 -0.40570 - 16 GLU 15 GLY 19 -0.47213 - 17 GLU 15 VAL 20 -0.80256 - 18 THR 16 GLY 18 -1.30750 - 19 THR 16 LEU 221 -0.31652 - 20 GLY 19 ARG 60 -0.69340 - 21 VAL 20 LYS 59 -0.44980 - 22 VAL 20 ARG 60 -0.60749 - 23 ALA 26 ASN 28 -0.54087 - 24 PRO 32 ILE 91 -0.36993 - 25 THR 33 ASP 90 -0.47122 - 26 LYS 34 THR 88 -0.32293 - 27 LYS 34 PHE 89 -0.45599 - 28 HIS 35 THR 88 -0.45757 - 29 SER 36 VAL 87 -0.42410 - 30 PHE 39 ARG 219 -0.84843 - 31 THR 41 ARG 80 -0.30993 - 32 THR 41 LEU 220 -0.31864 - 33 GLU 43 ASN 45 -0.69365 - 34 GLU 43 PRO 79 -0.62010 - 35 ASP 44 ALA 78 -0.30058 - 36 SER 47 ASP 73 -0.32754 - 37 SER 47 GLY 74 -0.37402 - 38 ALA 48 LEU 72 -0.42864 - 39 VAL 49 THR 223 -0.80142 - 40 SER 50 PHE 70 -0.70763 - 41 ILE 51 GLN 69 -0.88398 - 42 HIS 52 GLY 68 -0.61778 - 43 VAL 53 SER 66 -0.87210 - 44 LEU 54 ASN 64 -0.32384 - 45 LEU 54 LYS 65 -0.56618 - 46 GLN 55 ASN 64 -0.30936 - 47 ARG 60 ALA 62 -0.94513 - 48 ALA 61 ASP 63 -0.83135 - 49 ILE 85 ALA 101 -0.49304 - 50 ILE 85 LYS 102 -0.31631 - 51 GLU 86 ALA 101 -0.32151 - 52 PHE 89 HIS 98 -0.43547 - 53 ASP 90 LEU 97 -0.68357 - 54 ILE 91 GLY 95 -0.47001 - 55 ILE 91 ILE 96 -0.43094 - 56 ASP 92 ASP 94 -0.89720 - 57 ILE 96 ILE 114 -0.34625 - 58 LEU 97 THR 113 -0.52894 - 59 HIS 98 ILE 112 -0.57203 - 60 VAL 99 LYS 111 -0.45946 - 61 SER 100 GLU 109 -0.38797 - 62 SER 100 GLN 110 -0.51610 - 63 ALA 101 LYS 108 -0.32499 - 64 LYS 102 GLY 107 -0.51760 - 65 ASP 103 ASN 105 -0.69556 - 66 LYS 115 SER 117 -0.87029 - 67 LEU 120 GLU 124 -0.43949 - 68 ASN 121 ASP 123 -1.06829 - 69 ASN 121 GLU 124 -0.60469 - 70 GLU 122 GLU 124 -1.46544 - 71 GLU 122 ILE 125 -0.52381 - 72 ASP 123 ILE 125 -1.05607 - 73 ASP 123 GLN 126 -0.46517 - 74 GLU 124 GLN 126 -1.43619 - 75 GLU 124 LYS 127 -0.65918 - 76 ILE 125 LYS 127 -1.60826 - 77 ILE 125 MET 128 -0.42320 - 78 GLN 126 MET 128 -1.25123 - 79 GLN 126 VAL 129 -0.64727 - 80 LYS 127 VAL 129 -1.49194 - 81 LYS 127 ARG 130 -0.47901 - 82 MET 128 ARG 130 -0.73916 - 83 MET 128 ASP 131 -0.40449 - 84 VAL 129 ASP 131 -1.07278 - 85 ARG 130 ALA 132 -0.55632 - 86 ASP 131 GLU 133 -1.39064 - 87 ASP 131 ALA 134 -0.42461 - 88 ALA 132 ALA 134 -0.86372 - 89 ALA 132 ASN 135 -0.54681 - 90 GLU 133 ASN 135 -1.36575 - 91 ASN 135 GLU 137 -1.32457 - 92 ASN 135 ALA 138 -0.53061 - 93 ALA 136 ALA 138 -1.09933 - 94 ALA 136 ASP 139 -0.55918 - 95 GLU 137 ASP 139 -1.77873 - 96 GLU 137 ARG 140 -0.63894 - 97 ALA 138 ARG 140 -1.28432 - 98 ALA 138 LYS 141 -0.61287 - 99 ASP 139 LYS 141 -1.19390 -100 ASP 139 PHE 142 -0.39394 -101 ARG 140 PHE 142 -0.71961 -102 ARG 140 GLU 143 -0.46975 -103 LYS 141 GLU 143 -1.50481 -104 LYS 141 GLU 144 -0.41485 -105 PHE 142 GLU 144 -0.85579 -106 PHE 142 LEU 145 -0.39123 -107 GLU 143 LEU 145 -1.48383 -108 GLU 143 VAL 146 -0.40683 -109 GLU 144 VAL 146 -0.72089 -110 GLU 144 GLN 147 -0.35596 -111 LEU 145 GLN 147 -1.10635 -112 LEU 145 THR 148 -0.37566 -113 VAL 146 THR 148 -0.69305 -114 VAL 146 ARG 149 -0.44383 -115 GLN 147 ARG 149 -1.19646 -116 GLN 147 ASN 150 -0.44783 -117 THR 148 ASN 150 -0.89485 -118 THR 148 GLN 151 -0.33912 -119 ARG 149 GLN 151 -1.56209 -120 ARG 149 GLY 152 -0.51000 -121 ASN 150 GLY 152 -1.07532 -122 ASN 150 ASP 153 -0.35632 -123 GLN 151 ASP 153 -1.12977 -124 GLN 151 HIS 154 -0.55783 -125 GLY 152 HIS 154 -1.76715 -126 GLY 152 LEU 155 -0.75818 -127 ASP 153 LEU 155 -1.29903 -128 ASP 153 LEU 156 -0.56032 -129 HIS 154 LEU 156 -1.04637 -130 HIS 154 HIS 157 -0.53608 -131 LEU 155 HIS 157 -0.98414 -132 LEU 155 SER 158 -0.50237 -133 LEU 156 SER 158 -0.94704 -134 LEU 156 THR 159 -0.51980 -135 HIS 157 THR 159 -1.00488 -136 SER 158 ARG 160 -0.53370 -137 SER 158 LYS 161 -0.36423 -138 THR 159 LYS 161 -1.25896 -139 THR 159 GLN 162 -0.32394 -140 ARG 160 GLN 162 -0.54533 -141 LYS 161 VAL 163 -1.34680 -142 LYS 161 GLU 164 -0.40828 -143 GLN 162 GLU 164 -0.84719 -144 GLN 162 GLU 165 -0.34377 -145 VAL 163 GLU 165 -1.19442 -146 VAL 163 ALA 166 -0.45477 -147 GLU 164 ALA 166 -1.26865 -148 ALA 166 ASP 168 -1.02938 -149 ALA 166 LYS 169 -0.48831 -150 GLY 167 LYS 169 -0.70254 -151 PRO 171 ASP 173 -1.22494 -152 PRO 171 ASP 174 -0.63099 -153 ALA 172 ASP 174 -1.35072 -154 ALA 172 LYS 175 -0.44645 -155 ASP 173 LYS 175 -0.83707 -156 ASP 174 THR 176 -0.79378 -157 ASP 174 ALA 177 -0.30711 -158 LYS 175 ALA 177 -0.85002 -159 LYS 175 ILE 178 -0.41672 -160 THR 176 ILE 178 -1.02103 -161 THR 176 GLU 179 -0.40204 -162 ALA 177 GLU 179 -0.99016 -163 ALA 177 SER 180 -0.52840 -164 ILE 178 SER 180 -1.34867 -165 ILE 178 ALA 181 -0.60921 -166 GLU 179 ALA 181 -1.07341 -167 GLU 179 LEU 182 -0.42504 -168 SER 180 LEU 182 -1.03093 -169 SER 180 THR 183 -0.42663 -170 ALA 181 THR 183 -1.12703 -171 ALA 181 ALA 184 -0.49221 -172 LEU 182 ALA 184 -1.16438 -173 LEU 182 LEU 185 -0.50480 -174 THR 183 LEU 185 -1.16782 -175 THR 183 GLU 186 -0.44289 -176 ALA 184 GLU 186 -1.13005 -177 ALA 184 THR 187 -0.57428 -178 LEU 185 THR 187 -1.35163 -179 LEU 185 ALA 188 -0.57222 -180 GLU 186 ALA 188 -1.12134 -181 GLU 186 LEU 189 -0.36222 -182 THR 187 LEU 189 -1.05299 -183 ALA 188 LYS 190 -0.70977 -184 ASP 193 ALA 195 -1.03282 -185 ASP 193 ALA 196 -0.41168 -186 LYS 194 ALA 196 -1.12430 -187 LYS 194 ILE 197 -0.57226 -188 ALA 195 ILE 197 -1.35794 -189 ALA 195 GLU 198 -0.80155 -190 ALA 196 GLU 198 -1.37989 -191 ALA 196 ALA 199 -0.43151 -192 ILE 197 ALA 199 -0.80698 -193 ILE 197 LYS 200 -0.41054 -194 GLU 198 LYS 200 -1.08916 -195 GLU 198 MET 201 -0.37630 -196 ALA 199 MET 201 -0.84696 -197 ALA 199 GLN 202 -0.42161 -198 LYS 200 GLN 202 -1.77116 -199 LYS 200 GLU 203 -0.57691 -200 MET 201 GLU 203 -1.20062 -201 MET 201 LEU 204 -0.54359 -202 GLN 202 LEU 204 -1.49220 -203 GLN 202 ALA 205 -0.70668 -204 GLU 203 ALA 205 -1.33783 -205 GLU 203 GLN 206 -0.38187 -206 LEU 204 GLN 206 -0.90469 -207 LEU 204 VAL 207 -0.36753 -208 ALA 205 VAL 207 -0.67099 -209 SER 208 LYS 210 -0.92847 -210 SER 208 LEU 211 -0.38058 -211 GLN 209 LEU 211 -0.85503 -212 GLN 209 MET 212 -0.35370 -213 LYS 210 MET 212 -1.18960 -214 LYS 210 GLU 213 -0.47177 -215 LEU 211 GLU 213 -1.27772 -216 LEU 211 ILE 214 -0.68408 -217 MET 212 ILE 214 -1.28086 -218 MET 212 ALA 215 -0.60505 -219 GLU 213 ALA 215 -1.02841 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.57858 - 2 VAL 7 THR 29 -0.59512 - 3 PRO 9 LYS 27 -0.38322 - 4 LEU 10 ALA 26 -0.45144 - 5 SER 11 ILE 25 -0.75251 - 6 SER 11 GLN 55 -0.91116 - 7 LEU 12 THR 23 -0.48480 - 8 LEU 12 LEU 54 -0.68293 - 9 GLY 13 THR 22 -0.39555 - 10 GLY 13 VAL 53 -0.56319 - 11 ILE 14 MET 21 -0.40570 - 12 GLU 15 VAL 20 -0.80256 - 13 THR 16 GLY 18 -1.30750 - 14 THR 16 LEU 221 -0.31652 - 15 GLY 19 ARG 60 -0.69340 - 16 VAL 20 LYS 59 -0.44980 - 17 ALA 26 ASN 28 -0.54087 - 18 PRO 32 ILE 91 -0.36993 - 19 THR 33 ASP 90 -0.47122 - 20 LYS 34 PHE 89 -0.45599 - 21 HIS 35 THR 88 -0.45757 - 22 SER 36 VAL 87 -0.42410 - 23 PHE 39 ARG 219 -0.84843 - 24 THR 41 ARG 80 -0.30993 - 25 THR 41 LEU 220 -0.31864 - 26 GLU 43 ASN 45 -0.69365 - 27 GLU 43 PRO 79 -0.62010 - 28 ASP 44 ALA 78 -0.30058 - 29 SER 47 GLY 74 -0.37402 - 30 ALA 48 LEU 72 -0.42864 - 31 VAL 49 THR 223 -0.80142 - 32 SER 50 PHE 70 -0.70763 - 33 ILE 51 GLN 69 -0.88398 - 34 HIS 52 GLY 68 -0.61778 - 35 VAL 53 SER 66 -0.87210 - 36 LEU 54 LYS 65 -0.56618 - 37 GLN 55 ASN 64 -0.30936 - 38 ARG 60 ALA 62 -0.94513 - 39 ALA 61 ASP 63 -0.83135 - 40 ILE 85 ALA 101 -0.49304 - 41 PHE 89 HIS 98 -0.43547 - 42 ASP 90 LEU 97 -0.68357 - 43 ILE 91 GLY 95 -0.47001 - 44 ASP 92 ASP 94 -0.89720 - 45 ILE 96 ILE 114 -0.34625 - 46 LEU 97 THR 113 -0.52894 - 47 HIS 98 ILE 112 -0.57203 - 48 VAL 99 LYS 111 -0.45946 - 49 SER 100 GLN 110 -0.51610 - 50 ALA 101 LYS 108 -0.32499 - 51 LYS 102 GLY 107 -0.51760 - 52 ASP 103 ASN 105 -0.69556 - 53 LYS 115 SER 117 -0.87029 - 54 LEU 120 GLU 124 -0.43949 - 55 ASN 121 ASP 123 -1.06829 - 56 ASN 121 GLU 124 -0.60469 - 57 GLU 122 GLU 124 -1.46544 - 58 GLU 122 ILE 125 -0.52381 - 59 ASP 123 ILE 125 -1.05607 - 60 ASP 123 GLN 126 -0.46517 - 61 GLU 124 GLN 126 -1.43619 - 62 GLU 124 LYS 127 -0.65918 - 63 ILE 125 LYS 127 -1.60826 - 64 ILE 125 MET 128 -0.42320 - 65 GLN 126 MET 128 -1.25123 - 66 GLN 126 VAL 129 -0.64727 - 67 LYS 127 VAL 129 -1.49194 - 68 LYS 127 ARG 130 -0.47901 - 69 MET 128 ARG 130 -0.73916 - 70 MET 128 ASP 131 -0.40449 - 71 VAL 129 ASP 131 -1.07278 - 72 ARG 130 ALA 132 -0.55632 - 73 ASP 131 GLU 133 -1.39064 - 74 ASP 131 ALA 134 -0.42461 - 75 ALA 132 ALA 134 -0.86372 - 76 ALA 132 ASN 135 -0.54681 - 77 GLU 133 ASN 135 -1.36575 - 78 ASN 135 GLU 137 -1.32457 - 79 ASN 135 ALA 138 -0.53061 - 80 ALA 136 ALA 138 -1.09933 - 81 ALA 136 ASP 139 -0.55918 - 82 GLU 137 ASP 139 -1.77873 - 83 GLU 137 ARG 140 -0.63894 - 84 ALA 138 ARG 140 -1.28432 - 85 ALA 138 LYS 141 -0.61287 - 86 ASP 139 LYS 141 -1.19390 - 87 ASP 139 PHE 142 -0.39394 - 88 ARG 140 PHE 142 -0.71961 - 89 ARG 140 GLU 143 -0.46975 - 90 LYS 141 GLU 143 -1.50481 - 91 LYS 141 GLU 144 -0.41485 - 92 PHE 142 GLU 144 -0.85579 - 93 PHE 142 LEU 145 -0.39123 - 94 GLU 143 LEU 145 -1.48383 - 95 GLU 143 VAL 146 -0.40683 - 96 GLU 144 VAL 146 -0.72089 - 97 GLU 144 GLN 147 -0.35596 - 98 LEU 145 GLN 147 -1.10635 - 99 LEU 145 THR 148 -0.37566 -100 VAL 146 THR 148 -0.69305 -101 VAL 146 ARG 149 -0.44383 -102 GLN 147 ARG 149 -1.19646 -103 GLN 147 ASN 150 -0.44783 -104 THR 148 ASN 150 -0.89485 -105 THR 148 GLN 151 -0.33912 -106 ARG 149 GLN 151 -1.56209 -107 ARG 149 GLY 152 -0.51000 -108 ASN 150 GLY 152 -1.07532 -109 ASN 150 ASP 153 -0.35632 -110 GLN 151 ASP 153 -1.12977 -111 GLN 151 HIS 154 -0.55783 -112 GLY 152 HIS 154 -1.76715 -113 GLY 152 LEU 155 -0.75818 -114 ASP 153 LEU 155 -1.29903 -115 ASP 153 LEU 156 -0.56032 -116 HIS 154 LEU 156 -1.04637 -117 HIS 154 HIS 157 -0.53608 -118 LEU 155 HIS 157 -0.98414 -119 LEU 155 SER 158 -0.50237 -120 LEU 156 SER 158 -0.94704 -121 LEU 156 THR 159 -0.51980 -122 HIS 157 THR 159 -1.00488 -123 SER 158 ARG 160 -0.53370 -124 SER 158 LYS 161 -0.36423 -125 THR 159 LYS 161 -1.25896 -126 THR 159 GLN 162 -0.32394 -127 ARG 160 GLN 162 -0.54533 -128 LYS 161 VAL 163 -1.34680 -129 LYS 161 GLU 164 -0.40828 -130 GLN 162 GLU 164 -0.84719 -131 GLN 162 GLU 165 -0.34377 -132 VAL 163 GLU 165 -1.19442 -133 VAL 163 ALA 166 -0.45477 -134 GLU 164 ALA 166 -1.26865 -135 ALA 166 ASP 168 -1.02938 -136 ALA 166 LYS 169 -0.48831 -137 GLY 167 LYS 169 -0.70254 -138 PRO 171 ASP 173 -1.22494 -139 PRO 171 ASP 174 -0.63099 -140 ALA 172 ASP 174 -1.35072 -141 ALA 172 LYS 175 -0.44645 -142 ASP 173 LYS 175 -0.83707 -143 ASP 174 THR 176 -0.79378 -144 ASP 174 ALA 177 -0.30711 -145 LYS 175 ALA 177 -0.85002 -146 LYS 175 ILE 178 -0.41672 -147 THR 176 ILE 178 -1.02103 -148 THR 176 GLU 179 -0.40204 -149 ALA 177 GLU 179 -0.99016 -150 ALA 177 SER 180 -0.52840 -151 ILE 178 SER 180 -1.34867 -152 ILE 178 ALA 181 -0.60921 -153 GLU 179 ALA 181 -1.07341 -154 GLU 179 LEU 182 -0.42504 -155 SER 180 LEU 182 -1.03093 -156 SER 180 THR 183 -0.42663 -157 ALA 181 THR 183 -1.12703 -158 ALA 181 ALA 184 -0.49221 -159 LEU 182 ALA 184 -1.16438 -160 LEU 182 LEU 185 -0.50480 -161 THR 183 LEU 185 -1.16782 -162 THR 183 GLU 186 -0.44289 -163 ALA 184 GLU 186 -1.13005 -164 ALA 184 THR 187 -0.57428 -165 LEU 185 THR 187 -1.35163 -166 LEU 185 ALA 188 -0.57222 -167 GLU 186 ALA 188 -1.12134 -168 GLU 186 LEU 189 -0.36222 -169 THR 187 LEU 189 -1.05299 -170 ALA 188 LYS 190 -0.70977 -171 ASP 193 ALA 195 -1.03282 -172 ASP 193 ALA 196 -0.41168 -173 LYS 194 ALA 196 -1.12430 -174 LYS 194 ILE 197 -0.57226 -175 ALA 195 ILE 197 -1.35794 -176 ALA 195 GLU 198 -0.80155 -177 ALA 196 GLU 198 -1.37989 -178 ALA 196 ALA 199 -0.43151 -179 ILE 197 ALA 199 -0.80698 -180 ILE 197 LYS 200 -0.41054 -181 GLU 198 LYS 200 -1.08916 -182 GLU 198 MET 201 -0.37630 -183 ALA 199 MET 201 -0.84696 -184 ALA 199 GLN 202 -0.42161 -185 LYS 200 GLN 202 -1.77116 -186 LYS 200 GLU 203 -0.57691 -187 MET 201 GLU 203 -1.20062 -188 MET 201 LEU 204 -0.54359 -189 GLN 202 LEU 204 -1.49220 -190 GLN 202 ALA 205 -0.70668 -191 GLU 203 ALA 205 -1.33783 -192 GLU 203 GLN 206 -0.38187 -193 LEU 204 GLN 206 -0.90469 -194 LEU 204 VAL 207 -0.36753 -195 ALA 205 VAL 207 -0.67099 -196 SER 208 LYS 210 -0.92847 -197 SER 208 LEU 211 -0.38058 -198 GLN 209 LEU 211 -0.85503 -199 GLN 209 MET 212 -0.35370 -200 LYS 210 MET 212 -1.18960 -201 LYS 210 GLU 213 -0.47177 -202 LEU 211 GLU 213 -1.27772 -203 LEU 211 ILE 214 -0.68408 -204 MET 212 ILE 214 -1.28086 -205 MET 212 ALA 215 -0.60505 -206 GLU 213 ALA 215 -1.02841 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.371352515989093 1 - roznica 0.370704496891049 1 - roznica 0.370064731038649 1 - roznica 0.369433650632774 1 - roznica 0.368811677025296 1 - roznica 0.368199220544005 1 - roznica 0.367596680106576 1 - roznica 0.367004442583688 1 - roznica 0.366422881948810 1 - roznica 0.365852358260807 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 GLN 84 - 75 VAL 38 ASN 218 - 76 PHE 39 PRO 83 - 77 PHE 39 GLN 84 - 78 PHE 39 ASN 218 - 79 PHE 39 ARG 219 - 80 PHE 39 LEU 220 - 81 SER 40 ALA 42 - 82 SER 40 ARG 80 - 83 SER 40 GLY 81 - 84 SER 40 MET 82 - 85 SER 40 PRO 83 - 86 SER 40 ARG 219 - 87 SER 40 LEU 220 - 88 THR 41 GLU 43 - 89 THR 41 ARG 80 - 90 THR 41 LEU 220 - 91 THR 41 LEU 221 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 ASN 45 PRO 77 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 ILE 114 ALA 116 -188 LYS 115 SER 117 -189 ALA 116 SER 118 -190 LEU 120 GLU 122 -191 LEU 120 ASP 123 -192 LEU 120 GLU 124 -193 ASN 121 ASP 123 -194 ASN 121 GLU 124 -195 ASN 121 ILE 125 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 ASP 123 ILE 125 -199 ASP 123 GLN 126 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 LYS 194 ALA 196 -348 LYS 194 ILE 197 -349 LYS 194 GLU 198 -350 ALA 195 ILE 197 -351 ALA 195 GLU 198 -352 ALA 195 ALA 199 -353 ALA 196 GLU 198 -354 ALA 196 ALA 199 -355 ILE 197 ALA 199 -356 ILE 197 LYS 200 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLU 203 ALA 205 -369 GLU 203 GLN 206 -370 LEU 204 GLN 206 -371 LEU 204 VAL 207 -372 ALA 205 VAL 207 -373 ALA 205 SER 208 -374 GLN 206 SER 208 -375 VAL 207 GLN 209 -376 SER 208 LYS 210 -377 SER 208 LEU 211 -378 GLN 209 LEU 211 -379 GLN 209 MET 212 -380 LYS 210 MET 212 -381 LYS 210 GLU 213 -382 LYS 210 ILE 214 -383 LEU 211 GLU 213 -384 LEU 211 ILE 214 -385 LEU 211 ALA 215 -386 MET 212 ILE 214 -387 MET 212 ALA 215 -388 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -210.815190666843 - VDW energy between peptide-group centers: -392.963067831144 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.57416 - 2 VAL 7 ASN 28 -0.57785 - 3 VAL 7 THR 29 -0.59433 - 4 PRO 9 LYS 27 -0.38583 - 5 LEU 10 ALA 26 -0.44789 - 6 LEU 10 GLN 55 -0.49952 - 7 LEU 10 GLY 56 -0.30171 - 8 SER 11 ILE 25 -0.75371 - 9 SER 11 GLN 55 -0.90996 - 10 LEU 12 THR 23 -0.48556 - 11 LEU 12 LEU 24 -0.39805 - 12 LEU 12 LEU 54 -0.68662 - 13 GLY 13 MET 21 -0.31440 - 14 GLY 13 THR 22 -0.39372 - 15 GLY 13 VAL 53 -0.56775 - 16 ILE 14 MET 21 -0.40502 - 17 GLU 15 GLY 19 -0.47046 - 18 GLU 15 VAL 20 -0.81402 - 19 THR 16 GLY 18 -1.30119 - 20 THR 16 LEU 221 -0.31709 - 21 GLY 19 ARG 60 -0.68832 - 22 VAL 20 LYS 59 -0.44453 - 23 VAL 20 ARG 60 -0.60274 - 24 ALA 26 ASN 28 -0.53625 - 25 PRO 32 ILE 91 -0.37532 - 26 THR 33 ASP 90 -0.47253 - 27 LYS 34 THR 88 -0.32531 - 28 LYS 34 PHE 89 -0.46188 - 29 HIS 35 THR 88 -0.46098 - 30 SER 36 VAL 87 -0.42010 - 31 PHE 39 ARG 219 -0.83535 - 32 SER 40 LEU 220 -0.30174 - 33 THR 41 ARG 80 -0.30663 - 34 THR 41 LEU 220 -0.31826 - 35 GLU 43 ASN 45 -0.71776 - 36 GLU 43 PRO 79 -0.56612 - 37 SER 47 ASP 73 -0.33253 - 38 SER 47 GLY 74 -0.37159 - 39 ALA 48 LEU 72 -0.42776 - 40 VAL 49 THR 223 -0.79647 - 41 SER 50 PHE 70 -0.71930 - 42 ILE 51 GLN 69 -0.89927 - 43 HIS 52 GLY 68 -0.61397 - 44 VAL 53 SER 66 -0.86425 - 45 LEU 54 ASN 64 -0.32415 - 46 LEU 54 LYS 65 -0.56284 - 47 GLN 55 ASN 64 -0.30889 - 48 ARG 60 ALA 62 -0.94506 - 49 ALA 61 ASP 63 -0.83418 - 50 ILE 85 ALA 101 -0.49319 - 51 ILE 85 LYS 102 -0.31403 - 52 GLU 86 ALA 101 -0.32072 - 53 PHE 89 HIS 98 -0.43328 - 54 ASP 90 LEU 97 -0.67978 - 55 ILE 91 GLY 95 -0.46728 - 56 ILE 91 ILE 96 -0.43142 - 57 ASP 92 ASP 94 -0.88901 - 58 ILE 96 ILE 114 -0.34480 - 59 LEU 97 THR 113 -0.53366 - 60 HIS 98 ILE 112 -0.57394 - 61 VAL 99 LYS 111 -0.45672 - 62 SER 100 GLU 109 -0.38355 - 63 SER 100 GLN 110 -0.51042 - 64 ALA 101 LYS 108 -0.32354 - 65 LYS 102 GLY 107 -0.51544 - 66 ASP 103 ASN 105 -0.69171 - 67 LYS 115 SER 117 -0.86964 - 68 LEU 120 GLU 124 -0.43068 - 69 ASN 121 ASP 123 -1.05076 - 70 ASN 121 GLU 124 -0.57240 - 71 GLU 122 GLU 124 -1.36763 - 72 GLU 122 ILE 125 -0.51788 - 73 ASP 123 ILE 125 -1.09471 - 74 ASP 123 GLN 126 -0.48561 - 75 GLU 124 GLN 126 -1.50635 - 76 GLU 124 LYS 127 -0.66262 - 77 ILE 125 LYS 127 -1.53231 - 78 ILE 125 MET 128 -0.41730 - 79 GLN 126 MET 128 -1.20132 - 80 GLN 126 VAL 129 -0.63011 - 81 LYS 127 VAL 129 -1.52290 - 82 LYS 127 ARG 130 -0.48491 - 83 MET 128 ARG 130 -0.74612 - 84 MET 128 ASP 131 -0.40594 - 85 VAL 129 ASP 131 -1.06135 - 86 ARG 130 ALA 132 -0.58166 - 87 ARG 130 GLU 133 -0.30441 - 88 ASP 131 GLU 133 -1.42850 - 89 ASP 131 ALA 134 -0.42876 - 90 ALA 132 ALA 134 -0.86817 - 91 ALA 132 ASN 135 -0.51840 - 92 GLU 133 ASN 135 -1.25406 - 93 ASN 135 GLU 137 -1.37472 - 94 ASN 135 ALA 138 -0.54453 - 95 ALA 136 ALA 138 -1.10230 - 96 ALA 136 ASP 139 -0.54864 - 97 GLU 137 ASP 139 -1.67851 - 98 GLU 137 ARG 140 -0.61705 - 99 ALA 138 ARG 140 -1.30226 -100 ALA 138 LYS 141 -0.60910 -101 ASP 139 LYS 141 -1.19818 -102 ASP 139 PHE 142 -0.41369 -103 ARG 140 PHE 142 -0.75398 -104 ARG 140 GLU 143 -0.48200 -105 LYS 141 GLU 143 -1.51633 -106 LYS 141 GLU 144 -0.41503 -107 PHE 142 GLU 144 -0.85349 -108 PHE 142 LEU 145 -0.38452 -109 GLU 143 LEU 145 -1.40080 -110 GLU 143 VAL 146 -0.39821 -111 GLU 144 VAL 146 -0.73756 -112 GLU 144 GLN 147 -0.35209 -113 LEU 145 GLN 147 -1.07630 -114 LEU 145 THR 148 -0.38210 -115 VAL 146 THR 148 -0.71007 -116 VAL 146 ARG 149 -0.45521 -117 GLN 147 ARG 149 -1.22393 -118 GLN 147 ASN 150 -0.45206 -119 THR 148 ASN 150 -0.89466 -120 THR 148 GLN 151 -0.34112 -121 ARG 149 GLN 151 -1.49912 -122 ARG 149 GLY 152 -0.49194 -123 ASN 150 GLY 152 -1.06105 -124 ASN 150 ASP 153 -0.35786 -125 GLN 151 ASP 153 -1.14552 -126 GLN 151 HIS 154 -0.56102 -127 GLY 152 HIS 154 -1.76328 -128 GLY 152 LEU 155 -0.75935 -129 ASP 153 LEU 155 -1.30585 -130 ASP 153 LEU 156 -0.56379 -131 HIS 154 LEU 156 -1.05722 -132 HIS 154 HIS 157 -0.54259 -133 LEU 155 HIS 157 -0.99776 -134 LEU 155 SER 158 -0.50406 -135 LEU 156 SER 158 -0.93711 -136 LEU 156 THR 159 -0.50887 -137 HIS 157 THR 159 -1.00132 -138 SER 158 ARG 160 -0.55602 -139 SER 158 LYS 161 -0.37778 -140 THR 159 LYS 161 -1.27310 -141 THR 159 GLN 162 -0.32644 -142 ARG 160 GLN 162 -0.54981 -143 LYS 161 VAL 163 -1.29020 -144 LYS 161 GLU 164 -0.40921 -145 GLN 162 GLU 164 -0.89070 -146 GLN 162 GLU 165 -0.35894 -147 VAL 163 GLU 165 -1.23143 -148 VAL 163 ALA 166 -0.45569 -149 GLU 164 ALA 166 -1.21380 -150 ALA 166 ASP 168 -1.02114 -151 ALA 166 LYS 169 -0.48856 -152 GLY 167 LYS 169 -0.69804 -153 PRO 171 ASP 173 -1.21674 -154 PRO 171 ASP 174 -0.62876 -155 ALA 172 ASP 174 -1.34922 -156 ALA 172 LYS 175 -0.44860 -157 ASP 173 LYS 175 -0.84345 -158 ASP 174 THR 176 -0.79001 -159 ASP 174 ALA 177 -0.31154 -160 LYS 175 ALA 177 -0.86413 -161 LYS 175 ILE 178 -0.41905 -162 THR 176 ILE 178 -1.01816 -163 THR 176 GLU 179 -0.39887 -164 ALA 177 GLU 179 -0.97757 -165 ALA 177 SER 180 -0.51904 -166 ILE 178 SER 180 -1.32414 -167 ILE 178 ALA 181 -0.60639 -168 GLU 179 ALA 181 -1.07609 -169 GLU 179 LEU 182 -0.42947 -170 SER 180 LEU 182 -1.03065 -171 SER 180 THR 183 -0.43080 -172 ALA 181 THR 183 -1.12407 -173 ALA 181 ALA 184 -0.49503 -174 LEU 182 ALA 184 -1.17114 -175 LEU 182 LEU 185 -0.50466 -176 THR 183 LEU 185 -1.16034 -177 THR 183 GLU 186 -0.44234 -178 ALA 184 GLU 186 -1.12932 -179 ALA 184 THR 187 -0.57528 -180 LEU 185 THR 187 -1.36653 -181 LEU 185 ALA 188 -0.57771 -182 GLU 186 ALA 188 -1.12557 -183 GLU 186 LEU 189 -0.36280 -184 THR 187 LEU 189 -1.05869 -185 ALA 188 LYS 190 -0.70693 -186 ASP 193 ALA 195 -1.03566 -187 ASP 193 ALA 196 -0.41413 -188 LYS 194 ALA 196 -1.14467 -189 LYS 194 ILE 197 -0.57282 -190 ALA 195 ILE 197 -1.34606 -191 ALA 195 GLU 198 -0.79467 -192 ALA 196 GLU 198 -1.37777 -193 ALA 196 ALA 199 -0.43718 -194 ILE 197 ALA 199 -0.81986 -195 ILE 197 LYS 200 -0.42083 -196 GLU 198 LYS 200 -1.11738 -197 GLU 198 MET 201 -0.38077 -198 ALA 199 MET 201 -0.84315 -199 ALA 199 GLN 202 -0.41750 -200 LYS 200 GLN 202 -1.74004 -201 LYS 200 GLU 203 -0.56903 -202 MET 201 GLU 203 -1.20409 -203 MET 201 LEU 204 -0.54781 -204 GLN 202 LEU 204 -1.51321 -205 GLN 202 ALA 205 -0.71190 -206 GLU 203 ALA 205 -1.33290 -207 GLU 203 GLN 206 -0.38097 -208 LEU 204 GLN 206 -0.90339 -209 LEU 204 VAL 207 -0.36594 -210 ALA 205 VAL 207 -0.66782 -211 SER 208 LYS 210 -0.92907 -212 SER 208 LEU 211 -0.38495 -213 GLN 209 LEU 211 -0.86352 -214 GLN 209 MET 212 -0.35555 -215 LYS 210 MET 212 -1.17912 -216 LYS 210 GLU 213 -0.47097 -217 LEU 211 GLU 213 -1.28299 -218 LEU 211 ILE 214 -0.68274 -219 MET 212 ILE 214 -1.27928 -220 MET 212 ALA 215 -0.60932 -221 GLU 213 ALA 215 -1.04471 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.57416 - 2 VAL 7 THR 29 -0.59433 - 3 PRO 9 LYS 27 -0.38583 - 4 LEU 10 ALA 26 -0.44789 - 5 LEU 10 GLY 56 -0.30171 - 6 SER 11 ILE 25 -0.75371 - 7 SER 11 GLN 55 -0.90996 - 8 LEU 12 THR 23 -0.48556 - 9 LEU 12 LEU 54 -0.68662 - 10 GLY 13 THR 22 -0.39372 - 11 GLY 13 VAL 53 -0.56775 - 12 ILE 14 MET 21 -0.40502 - 13 GLU 15 VAL 20 -0.81402 - 14 THR 16 GLY 18 -1.30119 - 15 THR 16 LEU 221 -0.31709 - 16 GLY 19 ARG 60 -0.68832 - 17 VAL 20 LYS 59 -0.44453 - 18 ALA 26 ASN 28 -0.53625 - 19 PRO 32 ILE 91 -0.37532 - 20 THR 33 ASP 90 -0.47253 - 21 LYS 34 PHE 89 -0.46188 - 22 HIS 35 THR 88 -0.46098 - 23 SER 36 VAL 87 -0.42010 - 24 PHE 39 ARG 219 -0.83535 - 25 THR 41 ARG 80 -0.30663 - 26 THR 41 LEU 220 -0.31826 - 27 GLU 43 ASN 45 -0.71776 - 28 GLU 43 PRO 79 -0.56612 - 29 SER 47 GLY 74 -0.37159 - 30 ALA 48 LEU 72 -0.42776 - 31 VAL 49 THR 223 -0.79647 - 32 SER 50 PHE 70 -0.71930 - 33 ILE 51 GLN 69 -0.89927 - 34 HIS 52 GLY 68 -0.61397 - 35 VAL 53 SER 66 -0.86425 - 36 LEU 54 LYS 65 -0.56284 - 37 GLN 55 ASN 64 -0.30889 - 38 ARG 60 ALA 62 -0.94506 - 39 ALA 61 ASP 63 -0.83418 - 40 ILE 85 ALA 101 -0.49319 - 41 PHE 89 HIS 98 -0.43328 - 42 ASP 90 LEU 97 -0.67978 - 43 ILE 91 GLY 95 -0.46728 - 44 ASP 92 ASP 94 -0.88901 - 45 ILE 96 ILE 114 -0.34480 - 46 LEU 97 THR 113 -0.53366 - 47 HIS 98 ILE 112 -0.57394 - 48 VAL 99 LYS 111 -0.45672 - 49 SER 100 GLN 110 -0.51042 - 50 ALA 101 LYS 108 -0.32354 - 51 LYS 102 GLY 107 -0.51544 - 52 ASP 103 ASN 105 -0.69171 - 53 LYS 115 SER 117 -0.86964 - 54 LEU 120 GLU 124 -0.43068 - 55 ASN 121 ASP 123 -1.05076 - 56 ASN 121 GLU 124 -0.57240 - 57 GLU 122 GLU 124 -1.36763 - 58 GLU 122 ILE 125 -0.51788 - 59 ASP 123 ILE 125 -1.09471 - 60 ASP 123 GLN 126 -0.48561 - 61 GLU 124 GLN 126 -1.50635 - 62 GLU 124 LYS 127 -0.66262 - 63 ILE 125 LYS 127 -1.53231 - 64 ILE 125 MET 128 -0.41730 - 65 GLN 126 MET 128 -1.20132 - 66 GLN 126 VAL 129 -0.63011 - 67 LYS 127 VAL 129 -1.52290 - 68 LYS 127 ARG 130 -0.48491 - 69 MET 128 ARG 130 -0.74612 - 70 MET 128 ASP 131 -0.40594 - 71 VAL 129 ASP 131 -1.06135 - 72 ARG 130 ALA 132 -0.58166 - 73 ARG 130 GLU 133 -0.30441 - 74 ASP 131 GLU 133 -1.42850 - 75 ASP 131 ALA 134 -0.42876 - 76 ALA 132 ALA 134 -0.86817 - 77 ALA 132 ASN 135 -0.51840 - 78 GLU 133 ASN 135 -1.25406 - 79 ASN 135 GLU 137 -1.37472 - 80 ASN 135 ALA 138 -0.54453 - 81 ALA 136 ALA 138 -1.10230 - 82 ALA 136 ASP 139 -0.54864 - 83 GLU 137 ASP 139 -1.67851 - 84 GLU 137 ARG 140 -0.61705 - 85 ALA 138 ARG 140 -1.30226 - 86 ALA 138 LYS 141 -0.60910 - 87 ASP 139 LYS 141 -1.19818 - 88 ASP 139 PHE 142 -0.41369 - 89 ARG 140 PHE 142 -0.75398 - 90 ARG 140 GLU 143 -0.48200 - 91 LYS 141 GLU 143 -1.51633 - 92 LYS 141 GLU 144 -0.41503 - 93 PHE 142 GLU 144 -0.85349 - 94 PHE 142 LEU 145 -0.38452 - 95 GLU 143 LEU 145 -1.40080 - 96 GLU 143 VAL 146 -0.39821 - 97 GLU 144 VAL 146 -0.73756 - 98 GLU 144 GLN 147 -0.35209 - 99 LEU 145 GLN 147 -1.07630 -100 LEU 145 THR 148 -0.38210 -101 VAL 146 THR 148 -0.71007 -102 VAL 146 ARG 149 -0.45521 -103 GLN 147 ARG 149 -1.22393 -104 GLN 147 ASN 150 -0.45206 -105 THR 148 ASN 150 -0.89466 -106 THR 148 GLN 151 -0.34112 -107 ARG 149 GLN 151 -1.49912 -108 ARG 149 GLY 152 -0.49194 -109 ASN 150 GLY 152 -1.06105 -110 ASN 150 ASP 153 -0.35786 -111 GLN 151 ASP 153 -1.14552 -112 GLN 151 HIS 154 -0.56102 -113 GLY 152 HIS 154 -1.76328 -114 GLY 152 LEU 155 -0.75935 -115 ASP 153 LEU 155 -1.30585 -116 ASP 153 LEU 156 -0.56379 -117 HIS 154 LEU 156 -1.05722 -118 HIS 154 HIS 157 -0.54259 -119 LEU 155 HIS 157 -0.99776 -120 LEU 155 SER 158 -0.50406 -121 LEU 156 SER 158 -0.93711 -122 LEU 156 THR 159 -0.50887 -123 HIS 157 THR 159 -1.00132 -124 SER 158 ARG 160 -0.55602 -125 SER 158 LYS 161 -0.37778 -126 THR 159 LYS 161 -1.27310 -127 THR 159 GLN 162 -0.32644 -128 ARG 160 GLN 162 -0.54981 -129 LYS 161 VAL 163 -1.29020 -130 LYS 161 GLU 164 -0.40921 -131 GLN 162 GLU 164 -0.89070 -132 GLN 162 GLU 165 -0.35894 -133 VAL 163 GLU 165 -1.23143 -134 VAL 163 ALA 166 -0.45569 -135 GLU 164 ALA 166 -1.21380 -136 ALA 166 ASP 168 -1.02114 -137 ALA 166 LYS 169 -0.48856 -138 GLY 167 LYS 169 -0.69804 -139 PRO 171 ASP 173 -1.21674 -140 PRO 171 ASP 174 -0.62876 -141 ALA 172 ASP 174 -1.34922 -142 ALA 172 LYS 175 -0.44860 -143 ASP 173 LYS 175 -0.84345 -144 ASP 174 THR 176 -0.79001 -145 ASP 174 ALA 177 -0.31154 -146 LYS 175 ALA 177 -0.86413 -147 LYS 175 ILE 178 -0.41905 -148 THR 176 ILE 178 -1.01816 -149 THR 176 GLU 179 -0.39887 -150 ALA 177 GLU 179 -0.97757 -151 ALA 177 SER 180 -0.51904 -152 ILE 178 SER 180 -1.32414 -153 ILE 178 ALA 181 -0.60639 -154 GLU 179 ALA 181 -1.07609 -155 GLU 179 LEU 182 -0.42947 -156 SER 180 LEU 182 -1.03065 -157 SER 180 THR 183 -0.43080 -158 ALA 181 THR 183 -1.12407 -159 ALA 181 ALA 184 -0.49503 -160 LEU 182 ALA 184 -1.17114 -161 LEU 182 LEU 185 -0.50466 -162 THR 183 LEU 185 -1.16034 -163 THR 183 GLU 186 -0.44234 -164 ALA 184 GLU 186 -1.12932 -165 ALA 184 THR 187 -0.57528 -166 LEU 185 THR 187 -1.36653 -167 LEU 185 ALA 188 -0.57771 -168 GLU 186 ALA 188 -1.12557 -169 GLU 186 LEU 189 -0.36280 -170 THR 187 LEU 189 -1.05869 -171 ALA 188 LYS 190 -0.70693 -172 ASP 193 ALA 195 -1.03566 -173 ASP 193 ALA 196 -0.41413 -174 LYS 194 ALA 196 -1.14467 -175 LYS 194 ILE 197 -0.57282 -176 ALA 195 ILE 197 -1.34606 -177 ALA 195 GLU 198 -0.79467 -178 ALA 196 GLU 198 -1.37777 -179 ALA 196 ALA 199 -0.43718 -180 ILE 197 ALA 199 -0.81986 -181 ILE 197 LYS 200 -0.42083 -182 GLU 198 LYS 200 -1.11738 -183 GLU 198 MET 201 -0.38077 -184 ALA 199 MET 201 -0.84315 -185 ALA 199 GLN 202 -0.41750 -186 LYS 200 GLN 202 -1.74004 -187 LYS 200 GLU 203 -0.56903 -188 MET 201 GLU 203 -1.20409 -189 MET 201 LEU 204 -0.54781 -190 GLN 202 LEU 204 -1.51321 -191 GLN 202 ALA 205 -0.71190 -192 GLU 203 ALA 205 -1.33290 -193 GLU 203 GLN 206 -0.38097 -194 LEU 204 GLN 206 -0.90339 -195 LEU 204 VAL 207 -0.36594 -196 ALA 205 VAL 207 -0.66782 -197 SER 208 LYS 210 -0.92907 -198 SER 208 LEU 211 -0.38495 -199 GLN 209 LEU 211 -0.86352 -200 GLN 209 MET 212 -0.35555 -201 LYS 210 MET 212 -1.17912 -202 LYS 210 GLU 213 -0.47097 -203 LEU 211 GLU 213 -1.28299 -204 LEU 211 ILE 214 -0.68274 -205 MET 212 ILE 214 -1.27928 -206 MET 212 ALA 215 -0.60932 -207 GLU 213 ALA 215 -1.04471 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.365293265359164 1 - roznica 0.364745882315158 1 - roznica 0.364210519490948 1 - roznica 0.363687467981446 1 - roznica 0.363176998155444 1 - roznica 0.362679358190351 1 - roznica 0.362194772683988 1 - roznica 0.361723441332028 1 - roznica 0.361265537739376 1 - roznica 0.360821208381390 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 GLN 84 - 75 VAL 38 ASN 218 - 76 PHE 39 PRO 83 - 77 PHE 39 GLN 84 - 78 PHE 39 ASN 218 - 79 PHE 39 ARG 219 - 80 PHE 39 LEU 220 - 81 SER 40 ALA 42 - 82 SER 40 ARG 80 - 83 SER 40 GLY 81 - 84 SER 40 MET 82 - 85 SER 40 PRO 83 - 86 SER 40 ARG 219 - 87 SER 40 LEU 220 - 88 THR 41 GLU 43 - 89 THR 41 ARG 80 - 90 THR 41 LEU 220 - 91 THR 41 LEU 221 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 ASN 45 PRO 77 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 ILE 114 ALA 116 -188 LYS 115 SER 117 -189 ALA 116 SER 118 -190 LEU 120 GLU 122 -191 LEU 120 ASP 123 -192 LEU 120 GLU 124 -193 ASN 121 ASP 123 -194 ASN 121 GLU 124 -195 ASN 121 ILE 125 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 ASP 123 ILE 125 -199 ASP 123 GLN 126 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 LYS 194 ALA 196 -348 LYS 194 ILE 197 -349 LYS 194 GLU 198 -350 ALA 195 ILE 197 -351 ALA 195 GLU 198 -352 ALA 195 ALA 199 -353 ALA 196 GLU 198 -354 ALA 196 ALA 199 -355 ALA 196 LYS 200 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 MET 201 GLU 203 -365 MET 201 LEU 204 -366 MET 201 ALA 205 -367 GLN 202 LEU 204 -368 GLN 202 ALA 205 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -210.629104706974 - VDW energy between peptide-group centers: -393.981969573693 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.56833 - 2 VAL 7 ASN 28 -0.57873 - 3 VAL 7 THR 29 -0.59223 - 4 PRO 9 LYS 27 -0.38874 - 5 LEU 10 ALA 26 -0.44434 - 6 LEU 10 GLN 55 -0.50007 - 7 LEU 10 GLY 56 -0.30464 - 8 SER 11 ILE 25 -0.75522 - 9 SER 11 GLN 55 -0.90964 - 10 LEU 12 THR 23 -0.48650 - 11 LEU 12 LEU 24 -0.39945 - 12 LEU 12 LEU 54 -0.68852 - 13 GLY 13 MET 21 -0.31228 - 14 GLY 13 THR 22 -0.39400 - 15 GLY 13 VAL 53 -0.57345 - 16 ILE 14 MET 21 -0.40574 - 17 GLU 15 GLY 19 -0.46914 - 18 GLU 15 VAL 20 -0.82415 - 19 THR 16 GLY 18 -1.28891 - 20 THR 16 LEU 221 -0.31845 - 21 GLY 19 ARG 60 -0.68055 - 22 VAL 20 LYS 59 -0.43926 - 23 VAL 20 ARG 60 -0.59714 - 24 ALA 26 ASN 28 -0.52887 - 25 PRO 32 ILE 91 -0.38006 - 26 THR 33 ASP 90 -0.47395 - 27 LYS 34 THR 88 -0.32750 - 28 LYS 34 PHE 89 -0.46735 - 29 HIS 35 THR 88 -0.46372 - 30 SER 36 VAL 87 -0.41580 - 31 PHE 39 ARG 219 -0.82251 - 32 SER 40 LEU 220 -0.30501 - 33 THR 41 ARG 80 -0.30305 - 34 THR 41 LEU 220 -0.31874 - 35 GLU 43 ASN 45 -0.74301 - 36 GLU 43 PRO 79 -0.52146 - 37 SER 47 ASP 73 -0.33846 - 38 SER 47 GLY 74 -0.36935 - 39 ALA 48 LEU 72 -0.42865 - 40 VAL 49 THR 223 -0.79157 - 41 SER 50 PHE 70 -0.73126 - 42 ILE 51 GLN 69 -0.91555 - 43 HIS 52 GLY 68 -0.61007 - 44 VAL 53 SER 66 -0.85620 - 45 LEU 54 ASN 64 -0.32488 - 46 LEU 54 LYS 65 -0.55795 - 47 GLN 55 ASN 64 -0.30907 - 48 ARG 60 ALA 62 -0.94432 - 49 ALA 61 ASP 63 -0.83818 - 50 ILE 85 ALA 101 -0.49418 - 51 ILE 85 LYS 102 -0.31129 - 52 GLU 86 ALA 101 -0.31908 - 53 PHE 89 HIS 98 -0.43042 - 54 ASP 90 LEU 97 -0.67623 - 55 ILE 91 GLY 95 -0.46598 - 56 ILE 91 ILE 96 -0.43164 - 57 ASP 92 ASP 94 -0.88283 - 58 ILE 96 ILE 114 -0.34309 - 59 LEU 97 THR 113 -0.53878 - 60 HIS 98 ILE 112 -0.57522 - 61 VAL 99 LYS 111 -0.45486 - 62 SER 100 GLU 109 -0.38010 - 63 SER 100 GLN 110 -0.50483 - 64 ALA 101 LYS 108 -0.32232 - 65 LYS 102 GLY 107 -0.51340 - 66 ASP 103 ASN 105 -0.69131 - 67 LYS 115 SER 117 -0.87241 - 68 LEU 120 GLU 124 -0.42308 - 69 ASN 121 ASP 123 -1.03221 - 70 ASN 121 GLU 124 -0.54608 - 71 GLU 122 GLU 124 -1.28762 - 72 GLU 122 ILE 125 -0.51444 - 73 ASP 123 ILE 125 -1.13554 - 74 ASP 123 GLN 126 -0.50552 - 75 GLU 124 GLN 126 -1.56600 - 76 GLU 124 LYS 127 -0.66777 - 77 ILE 125 LYS 127 -1.46282 - 78 ILE 125 MET 128 -0.41065 - 79 GLN 126 MET 128 -1.15525 - 80 GLN 126 VAL 129 -0.61293 - 81 LYS 127 VAL 129 -1.52715 - 82 LYS 127 ARG 130 -0.48758 - 83 MET 128 ARG 130 -0.75087 - 84 MET 128 ASP 131 -0.40806 - 85 VAL 129 ASP 131 -1.05046 - 86 ARG 130 ALA 132 -0.60696 - 87 ARG 130 GLU 133 -0.31698 - 88 ASP 131 GLU 133 -1.44586 - 89 ASP 131 ALA 134 -0.43060 - 90 ALA 132 ALA 134 -0.86773 - 91 ALA 132 ASN 135 -0.49624 - 92 GLU 133 ASN 135 -1.17476 - 93 ASN 135 GLU 137 -1.40521 - 94 ASN 135 ALA 138 -0.55374 - 95 ALA 136 ALA 138 -1.10039 - 96 ALA 136 ASP 139 -0.53814 - 97 GLU 137 ASP 139 -1.59789 - 98 GLU 137 ARG 140 -0.59908 - 99 ALA 138 ARG 140 -1.31647 -100 ALA 138 LYS 141 -0.60641 -101 ASP 139 LYS 141 -1.20341 -102 ASP 139 PHE 142 -0.43355 -103 ARG 140 PHE 142 -0.78909 -104 ARG 140 GLU 143 -0.49246 -105 LYS 141 GLU 143 -1.51823 -106 LYS 141 GLU 144 -0.41430 -107 PHE 142 GLU 144 -0.85019 -108 PHE 142 LEU 145 -0.37767 -109 GLU 143 LEU 145 -1.33365 -110 GLU 143 VAL 146 -0.39083 -111 GLU 144 VAL 146 -0.75441 -112 GLU 144 GLN 147 -0.34888 -113 LEU 145 GLN 147 -1.05031 -114 LEU 145 THR 148 -0.38886 -115 VAL 146 THR 148 -0.73059 -116 VAL 146 ARG 149 -0.46634 -117 GLN 147 ARG 149 -1.24234 -118 GLN 147 ASN 150 -0.45479 -119 THR 148 ASN 150 -0.89420 -120 THR 148 GLN 151 -0.34223 -121 ARG 149 GLN 151 -1.44191 -122 ARG 149 GLY 152 -0.47588 -123 ASN 150 GLY 152 -1.04869 -124 ASN 150 ASP 153 -0.35923 -125 GLN 151 ASP 153 -1.16064 -126 GLN 151 HIS 154 -0.56436 -127 GLY 152 HIS 154 -1.76171 -128 GLY 152 LEU 155 -0.76053 -129 ASP 153 LEU 155 -1.31095 -130 ASP 153 LEU 156 -0.56723 -131 HIS 154 LEU 156 -1.06809 -132 HIS 154 HIS 157 -0.54987 -133 LEU 155 HIS 157 -1.01116 -134 LEU 155 SER 158 -0.50566 -135 LEU 156 SER 158 -0.92793 -136 LEU 156 THR 159 -0.49934 -137 HIS 157 THR 159 -0.99482 -138 SER 158 ARG 160 -0.57625 -139 SER 158 LYS 161 -0.38803 -140 THR 159 LYS 161 -1.27653 -141 THR 159 GLN 162 -0.32813 -142 ARG 160 GLN 162 -0.55274 -143 LYS 161 VAL 163 -1.25448 -144 LYS 161 GLU 164 -0.41283 -145 GLN 162 GLU 164 -0.92991 -146 GLN 162 GLU 165 -0.37431 -147 VAL 163 GLU 165 -1.26338 -148 VAL 163 ALA 166 -0.45644 -149 GLU 164 ALA 166 -1.16224 -150 ALA 166 ASP 168 -1.01195 -151 ALA 166 LYS 169 -0.48948 -152 GLY 167 LYS 169 -0.69536 -153 PRO 171 ASP 173 -1.20974 -154 PRO 171 ASP 174 -0.62729 -155 ALA 172 ASP 174 -1.34944 -156 ALA 172 LYS 175 -0.45205 -157 ASP 173 LYS 175 -0.85128 -158 ASP 174 THR 176 -0.78607 -159 ASP 174 ALA 177 -0.31583 -160 LYS 175 ALA 177 -0.87740 -161 LYS 175 ILE 178 -0.42089 -162 THR 176 ILE 178 -1.01732 -163 THR 176 GLU 179 -0.39555 -164 ALA 177 GLU 179 -0.96448 -165 ALA 177 SER 180 -0.51048 -166 ILE 178 SER 180 -1.30694 -167 ILE 178 ALA 181 -0.60388 -168 GLU 179 ALA 181 -1.07762 -169 GLU 179 LEU 182 -0.43339 -170 SER 180 LEU 182 -1.02999 -171 SER 180 THR 183 -0.43503 -172 ALA 181 THR 183 -1.12445 -173 ALA 181 ALA 184 -0.49794 -174 LEU 182 ALA 184 -1.17547 -175 LEU 182 LEU 185 -0.50461 -176 THR 183 LEU 185 -1.15522 -177 THR 183 GLU 186 -0.44243 -178 ALA 184 GLU 186 -1.13009 -179 ALA 184 THR 187 -0.57709 -180 LEU 185 THR 187 -1.38069 -181 LEU 185 ALA 188 -0.58310 -182 GLU 186 ALA 188 -1.12926 -183 GLU 186 LEU 189 -0.36328 -184 THR 187 LEU 189 -1.06192 -185 ALA 188 LYS 190 -0.70392 -186 ASP 193 ALA 195 -1.04091 -187 ASP 193 ALA 196 -0.41618 -188 LYS 194 ALA 196 -1.16040 -189 LYS 194 ILE 197 -0.57282 -190 ALA 195 ILE 197 -1.33635 -191 ALA 195 GLU 198 -0.78994 -192 ALA 196 GLU 198 -1.37527 -193 ALA 196 ALA 199 -0.44334 -194 ILE 197 ALA 199 -0.83516 -195 ILE 197 LYS 200 -0.43063 -196 GLU 198 LYS 200 -1.13487 -197 GLU 198 MET 201 -0.38428 -198 ALA 199 MET 201 -0.84537 -199 ALA 199 GLN 202 -0.41307 -200 LYS 200 GLN 202 -1.70913 -201 LYS 200 GLU 203 -0.56209 -202 MET 201 GLU 203 -1.20912 -203 MET 201 LEU 204 -0.55146 -204 GLN 202 LEU 204 -1.53955 -205 GLN 202 ALA 205 -0.71810 -206 GLU 203 ALA 205 -1.32697 -207 GLU 203 GLN 206 -0.38023 -208 LEU 204 GLN 206 -0.90413 -209 LEU 204 VAL 207 -0.36331 -210 ALA 205 VAL 207 -0.66362 -211 SER 208 LYS 210 -0.93194 -212 SER 208 LEU 211 -0.39026 -213 GLN 209 LEU 211 -0.87225 -214 GLN 209 MET 212 -0.35736 -215 LYS 210 MET 212 -1.16681 -216 LYS 210 GLU 213 -0.47044 -217 LEU 211 GLU 213 -1.28945 -218 LEU 211 ILE 214 -0.68266 -219 MET 212 ILE 214 -1.27733 -220 MET 212 ALA 215 -0.61316 -221 GLU 213 ALA 215 -1.05913 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.56833 - 2 VAL 7 THR 29 -0.59223 - 3 PRO 9 LYS 27 -0.38874 - 4 LEU 10 ALA 26 -0.44434 - 5 LEU 10 GLY 56 -0.30464 - 6 SER 11 ILE 25 -0.75522 - 7 SER 11 GLN 55 -0.90964 - 8 LEU 12 THR 23 -0.48650 - 9 LEU 12 LEU 54 -0.68852 - 10 GLY 13 THR 22 -0.39400 - 11 GLY 13 VAL 53 -0.57345 - 12 ILE 14 MET 21 -0.40574 - 13 GLU 15 VAL 20 -0.82415 - 14 THR 16 GLY 18 -1.28891 - 15 THR 16 LEU 221 -0.31845 - 16 GLY 19 ARG 60 -0.68055 - 17 VAL 20 LYS 59 -0.43926 - 18 ALA 26 ASN 28 -0.52887 - 19 PRO 32 ILE 91 -0.38006 - 20 THR 33 ASP 90 -0.47395 - 21 LYS 34 PHE 89 -0.46735 - 22 HIS 35 THR 88 -0.46372 - 23 SER 36 VAL 87 -0.41580 - 24 PHE 39 ARG 219 -0.82251 - 25 THR 41 ARG 80 -0.30305 - 26 THR 41 LEU 220 -0.31874 - 27 GLU 43 ASN 45 -0.74301 - 28 GLU 43 PRO 79 -0.52146 - 29 SER 47 GLY 74 -0.36935 - 30 ALA 48 LEU 72 -0.42865 - 31 VAL 49 THR 223 -0.79157 - 32 SER 50 PHE 70 -0.73126 - 33 ILE 51 GLN 69 -0.91555 - 34 HIS 52 GLY 68 -0.61007 - 35 VAL 53 SER 66 -0.85620 - 36 LEU 54 LYS 65 -0.55795 - 37 GLN 55 ASN 64 -0.30907 - 38 ARG 60 ALA 62 -0.94432 - 39 ALA 61 ASP 63 -0.83818 - 40 ILE 85 ALA 101 -0.49418 - 41 PHE 89 HIS 98 -0.43042 - 42 ASP 90 LEU 97 -0.67623 - 43 ILE 91 GLY 95 -0.46598 - 44 ASP 92 ASP 94 -0.88283 - 45 ILE 96 ILE 114 -0.34309 - 46 LEU 97 THR 113 -0.53878 - 47 HIS 98 ILE 112 -0.57522 - 48 VAL 99 LYS 111 -0.45486 - 49 SER 100 GLN 110 -0.50483 - 50 ALA 101 LYS 108 -0.32232 - 51 LYS 102 GLY 107 -0.51340 - 52 ASP 103 ASN 105 -0.69131 - 53 LYS 115 SER 117 -0.87241 - 54 LEU 120 GLU 124 -0.42308 - 55 ASN 121 ASP 123 -1.03221 - 56 ASN 121 GLU 124 -0.54608 - 57 GLU 122 GLU 124 -1.28762 - 58 GLU 122 ILE 125 -0.51444 - 59 ASP 123 ILE 125 -1.13554 - 60 ASP 123 GLN 126 -0.50552 - 61 GLU 124 GLN 126 -1.56600 - 62 GLU 124 LYS 127 -0.66777 - 63 ILE 125 LYS 127 -1.46282 - 64 ILE 125 MET 128 -0.41065 - 65 GLN 126 MET 128 -1.15525 - 66 GLN 126 VAL 129 -0.61293 - 67 LYS 127 VAL 129 -1.52715 - 68 LYS 127 ARG 130 -0.48758 - 69 MET 128 ARG 130 -0.75087 - 70 MET 128 ASP 131 -0.40806 - 71 VAL 129 ASP 131 -1.05046 - 72 ARG 130 ALA 132 -0.60696 - 73 ARG 130 GLU 133 -0.31698 - 74 ASP 131 GLU 133 -1.44586 - 75 ASP 131 ALA 134 -0.43060 - 76 ALA 132 ALA 134 -0.86773 - 77 ALA 132 ASN 135 -0.49624 - 78 GLU 133 ASN 135 -1.17476 - 79 ASN 135 GLU 137 -1.40521 - 80 ASN 135 ALA 138 -0.55374 - 81 ALA 136 ALA 138 -1.10039 - 82 ALA 136 ASP 139 -0.53814 - 83 GLU 137 ASP 139 -1.59789 - 84 GLU 137 ARG 140 -0.59908 - 85 ALA 138 ARG 140 -1.31647 - 86 ALA 138 LYS 141 -0.60641 - 87 ASP 139 LYS 141 -1.20341 - 88 ASP 139 PHE 142 -0.43355 - 89 ARG 140 PHE 142 -0.78909 - 90 ARG 140 GLU 143 -0.49246 - 91 LYS 141 GLU 143 -1.51823 - 92 LYS 141 GLU 144 -0.41430 - 93 PHE 142 GLU 144 -0.85019 - 94 PHE 142 LEU 145 -0.37767 - 95 GLU 143 LEU 145 -1.33365 - 96 GLU 143 VAL 146 -0.39083 - 97 GLU 144 VAL 146 -0.75441 - 98 GLU 144 GLN 147 -0.34888 - 99 LEU 145 GLN 147 -1.05031 -100 LEU 145 THR 148 -0.38886 -101 VAL 146 THR 148 -0.73059 -102 VAL 146 ARG 149 -0.46634 -103 GLN 147 ARG 149 -1.24234 -104 GLN 147 ASN 150 -0.45479 -105 THR 148 ASN 150 -0.89420 -106 THR 148 GLN 151 -0.34223 -107 ARG 149 GLN 151 -1.44191 -108 ARG 149 GLY 152 -0.47588 -109 ASN 150 GLY 152 -1.04869 -110 ASN 150 ASP 153 -0.35923 -111 GLN 151 ASP 153 -1.16064 -112 GLN 151 HIS 154 -0.56436 -113 GLY 152 HIS 154 -1.76171 -114 GLY 152 LEU 155 -0.76053 -115 ASP 153 LEU 155 -1.31095 -116 ASP 153 LEU 156 -0.56723 -117 HIS 154 LEU 156 -1.06809 -118 HIS 154 HIS 157 -0.54987 -119 LEU 155 HIS 157 -1.01116 -120 LEU 155 SER 158 -0.50566 -121 LEU 156 SER 158 -0.92793 -122 LEU 156 THR 159 -0.49934 -123 HIS 157 THR 159 -0.99482 -124 SER 158 ARG 160 -0.57625 -125 SER 158 LYS 161 -0.38803 -126 THR 159 LYS 161 -1.27653 -127 THR 159 GLN 162 -0.32813 -128 ARG 160 GLN 162 -0.55274 -129 LYS 161 VAL 163 -1.25448 -130 LYS 161 GLU 164 -0.41283 -131 GLN 162 GLU 164 -0.92991 -132 GLN 162 GLU 165 -0.37431 -133 VAL 163 GLU 165 -1.26338 -134 VAL 163 ALA 166 -0.45644 -135 GLU 164 ALA 166 -1.16224 -136 ALA 166 ASP 168 -1.01195 -137 ALA 166 LYS 169 -0.48948 -138 GLY 167 LYS 169 -0.69536 -139 PRO 171 ASP 173 -1.20974 -140 PRO 171 ASP 174 -0.62729 -141 ALA 172 ASP 174 -1.34944 -142 ALA 172 LYS 175 -0.45205 -143 ASP 173 LYS 175 -0.85128 -144 ASP 174 THR 176 -0.78607 -145 ASP 174 ALA 177 -0.31583 -146 LYS 175 ALA 177 -0.87740 -147 LYS 175 ILE 178 -0.42089 -148 THR 176 ILE 178 -1.01732 -149 THR 176 GLU 179 -0.39555 -150 ALA 177 GLU 179 -0.96448 -151 ALA 177 SER 180 -0.51048 -152 ILE 178 SER 180 -1.30694 -153 ILE 178 ALA 181 -0.60388 -154 GLU 179 ALA 181 -1.07762 -155 GLU 179 LEU 182 -0.43339 -156 SER 180 LEU 182 -1.02999 -157 SER 180 THR 183 -0.43503 -158 ALA 181 THR 183 -1.12445 -159 ALA 181 ALA 184 -0.49794 -160 LEU 182 ALA 184 -1.17547 -161 LEU 182 LEU 185 -0.50461 -162 THR 183 LEU 185 -1.15522 -163 THR 183 GLU 186 -0.44243 -164 ALA 184 GLU 186 -1.13009 -165 ALA 184 THR 187 -0.57709 -166 LEU 185 THR 187 -1.38069 -167 LEU 185 ALA 188 -0.58310 -168 GLU 186 ALA 188 -1.12926 -169 GLU 186 LEU 189 -0.36328 -170 THR 187 LEU 189 -1.06192 -171 ALA 188 LYS 190 -0.70392 -172 ASP 193 ALA 195 -1.04091 -173 ASP 193 ALA 196 -0.41618 -174 LYS 194 ALA 196 -1.16040 -175 LYS 194 ILE 197 -0.57282 -176 ALA 195 ILE 197 -1.33635 -177 ALA 195 GLU 198 -0.78994 -178 ALA 196 GLU 198 -1.37527 -179 ALA 196 ALA 199 -0.44334 -180 ILE 197 ALA 199 -0.83516 -181 ILE 197 LYS 200 -0.43063 -182 GLU 198 LYS 200 -1.13487 -183 GLU 198 MET 201 -0.38428 -184 ALA 199 MET 201 -0.84537 -185 ALA 199 GLN 202 -0.41307 -186 LYS 200 GLN 202 -1.70913 -187 LYS 200 GLU 203 -0.56209 -188 MET 201 GLU 203 -1.20912 -189 MET 201 LEU 204 -0.55146 -190 GLN 202 LEU 204 -1.53955 -191 GLN 202 ALA 205 -0.71810 -192 GLU 203 ALA 205 -1.32697 -193 GLU 203 GLN 206 -0.38023 -194 LEU 204 GLN 206 -0.90413 -195 LEU 204 VAL 207 -0.36331 -196 ALA 205 VAL 207 -0.66362 -197 SER 208 LYS 210 -0.93194 -198 SER 208 LEU 211 -0.39026 -199 GLN 209 LEU 211 -0.87225 -200 GLN 209 MET 212 -0.35736 -201 LYS 210 MET 212 -1.16681 -202 LYS 210 GLU 213 -0.47044 -203 LEU 211 GLU 213 -1.28945 -204 LEU 211 ILE 214 -0.68266 -205 MET 212 ILE 214 -1.27733 -206 MET 212 ALA 215 -0.61316 -207 GLU 213 ALA 215 -1.05913 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.360390587022766 1 - roznica 0.359973747691259 1 - roznica 0.359570750677732 1 - roznica 0.359181626985800 1 - roznica 0.358806378410313 1 - roznica 0.358444977864130 1 - roznica 0.358097369992869 1 - roznica 0.357763472056224 1 - roznica 0.357443175079809 1 - roznica 0.357136345269652 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 ILE 51 - 40 ILE 14 HIS 52 - 41 GLU 15 MET 17 - 42 GLU 15 GLY 18 - 43 GLU 15 GLY 19 - 44 GLU 15 VAL 20 - 45 GLU 15 MET 21 - 46 GLU 15 LEU 221 - 47 THR 16 GLY 18 - 48 THR 16 GLY 19 - 49 THR 16 LEU 220 - 50 THR 16 LEU 221 - 51 MET 17 GLY 19 - 52 GLY 19 LYS 59 - 53 GLY 19 ARG 60 - 54 GLY 19 ALA 61 - 55 VAL 20 LYS 59 - 56 VAL 20 ARG 60 - 57 THR 23 ILE 25 - 58 ALA 26 ASN 28 - 59 LYS 27 THR 29 - 60 THR 30 PRO 32 - 61 ILE 31 ILE 91 - 62 ILE 31 ASP 92 - 63 PRO 32 ASP 90 - 64 PRO 32 ILE 91 - 65 THR 33 PHE 89 - 66 THR 33 ASP 90 - 67 LYS 34 THR 88 - 68 LYS 34 PHE 89 - 69 HIS 35 VAL 87 - 70 HIS 35 THR 88 - 71 SER 36 GLU 86 - 72 SER 36 VAL 87 - 73 GLN 37 GLU 86 - 74 VAL 38 GLN 84 - 75 VAL 38 ASN 218 - 76 PHE 39 PRO 83 - 77 PHE 39 GLN 84 - 78 PHE 39 ASN 218 - 79 PHE 39 ARG 219 - 80 PHE 39 LEU 220 - 81 SER 40 ALA 42 - 82 SER 40 ARG 80 - 83 SER 40 GLY 81 - 84 SER 40 MET 82 - 85 SER 40 PRO 83 - 86 SER 40 ARG 219 - 87 SER 40 LEU 220 - 88 THR 41 GLU 43 - 89 THR 41 ARG 80 - 90 THR 41 LEU 220 - 91 THR 41 LEU 221 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 ASN 45 PRO 77 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 ILE 51 PHE 70 -118 HIS 52 SER 66 -119 HIS 52 LEU 67 -120 HIS 52 GLY 68 -121 HIS 52 GLN 69 -122 VAL 53 LYS 65 -123 VAL 53 SER 66 -124 VAL 53 LEU 67 -125 LEU 54 ASN 64 -126 LEU 54 LYS 65 -127 LEU 54 SER 66 -128 GLN 55 ASN 64 -129 GLY 56 ARG 58 -130 GLU 57 LYS 59 -131 ARG 58 ARG 60 -132 LYS 59 ALA 61 -133 ARG 60 ALA 62 -134 ARG 60 ASP 63 -135 ALA 61 ASP 63 -136 ALA 62 ASN 64 -137 LYS 65 LEU 67 -138 SER 66 GLY 68 -139 ILE 75 PRO 77 -140 ALA 78 ARG 80 -141 PRO 79 GLY 81 -142 ARG 80 MET 82 -143 GLY 81 PRO 83 -144 ILE 85 ALA 101 -145 ILE 85 LYS 102 -146 GLU 86 SER 100 -147 GLU 86 ALA 101 -148 VAL 87 VAL 99 -149 VAL 87 SER 100 -150 THR 88 HIS 98 -151 THR 88 VAL 99 -152 PHE 89 LEU 97 -153 PHE 89 HIS 98 -154 ASP 90 ILE 96 -155 ASP 90 LEU 97 -156 ILE 91 ALA 93 -157 ILE 91 ASP 94 -158 ILE 91 GLY 95 -159 ILE 91 ILE 96 -160 ILE 91 LEU 97 -161 ASP 92 ASP 94 -162 ASP 92 GLY 95 -163 ALA 93 GLY 95 -164 ASP 94 ILE 96 -165 GLY 95 LYS 115 -166 ILE 96 THR 113 -167 ILE 96 ILE 114 -168 ILE 96 LYS 115 -169 LEU 97 ILE 112 -170 LEU 97 THR 113 -171 HIS 98 LYS 111 -172 HIS 98 ILE 112 -173 HIS 98 THR 113 -174 VAL 99 GLN 110 -175 VAL 99 LYS 111 -176 SER 100 GLU 109 -177 SER 100 GLN 110 -178 ALA 101 LYS 108 -179 ALA 101 GLU 109 -180 LYS 102 LYS 104 -181 LYS 102 SER 106 -182 LYS 102 GLY 107 -183 LYS 102 LYS 108 -184 ASP 103 ASN 105 -185 ASP 103 SER 106 -186 LYS 104 SER 106 -187 ASN 105 GLY 107 -188 ILE 114 ALA 116 -189 LYS 115 SER 117 -190 ALA 116 SER 118 -191 LEU 120 GLU 122 -192 LEU 120 ASP 123 -193 LEU 120 GLU 124 -194 ASN 121 ASP 123 -195 ASN 121 GLU 124 -196 ASN 121 ILE 125 -197 GLU 122 GLU 124 -198 GLU 122 ILE 125 -199 ASP 123 ILE 125 -200 ASP 123 GLN 126 -201 GLU 124 GLN 126 -202 GLU 124 LYS 127 -203 ILE 125 LYS 127 -204 ILE 125 MET 128 -205 GLN 126 MET 128 -206 GLN 126 VAL 129 -207 GLN 126 ARG 130 -208 LYS 127 VAL 129 -209 LYS 127 ARG 130 -210 LYS 127 ASP 131 -211 MET 128 ARG 130 -212 MET 128 ASP 131 -213 VAL 129 ASP 131 -214 VAL 129 ALA 132 -215 ARG 130 ALA 132 -216 ARG 130 GLU 133 -217 ASP 131 GLU 133 -218 ASP 131 ALA 134 -219 ASP 131 ASN 135 -220 ALA 132 ALA 134 -221 ALA 132 ASN 135 -222 GLU 133 ASN 135 -223 ALA 134 ALA 136 -224 ASN 135 GLU 137 -225 ASN 135 ALA 138 -226 ASN 135 ASP 139 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 GLU 137 ASP 139 -230 GLU 137 ARG 140 -231 GLU 137 LYS 141 -232 ALA 138 ARG 140 -233 ALA 138 LYS 141 -234 ALA 138 PHE 142 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ASP 139 GLU 143 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 LYS 141 GLU 143 -241 LYS 141 GLU 144 -242 PHE 142 GLU 144 -243 PHE 142 LEU 145 -244 GLU 143 LEU 145 -245 GLU 143 VAL 146 -246 GLU 144 VAL 146 -247 GLU 144 GLN 147 -248 LEU 145 GLN 147 -249 LEU 145 THR 148 -250 LEU 145 ARG 149 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 ALA 181 LEU 185 -329 LEU 182 ALA 184 -330 LEU 182 LEU 185 -331 THR 183 LEU 185 -332 THR 183 GLU 186 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -210.502624907062 - VDW energy between peptide-group centers: -394.677333628432 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.56212 - 2 VAL 7 ASN 28 -0.57924 - 3 VAL 7 THR 29 -0.58911 - 4 PRO 9 LYS 27 -0.39148 - 5 LEU 10 ALA 26 -0.44107 - 6 LEU 10 GLN 55 -0.49945 - 7 LEU 10 GLY 56 -0.30650 - 8 SER 11 ILE 25 -0.75696 - 9 SER 11 GLN 55 -0.90967 - 10 LEU 12 THR 23 -0.48772 - 11 LEU 12 LEU 24 -0.39977 - 12 LEU 12 LEU 54 -0.68908 - 13 GLY 13 MET 21 -0.31068 - 14 GLY 13 THR 22 -0.39627 - 15 GLY 13 VAL 53 -0.57937 - 16 ILE 14 MET 21 -0.40793 - 17 GLU 15 GLY 19 -0.46801 - 18 GLU 15 VAL 20 -0.83181 - 19 THR 16 GLY 18 -1.27248 - 20 THR 16 LEU 221 -0.31975 - 21 GLY 19 ARG 60 -0.67229 - 22 VAL 20 LYS 59 -0.43480 - 23 VAL 20 ARG 60 -0.59201 - 24 ALA 26 ASN 28 -0.52012 - 25 PRO 32 ILE 91 -0.38402 - 26 THR 33 ASP 90 -0.47592 - 27 LYS 34 THR 88 -0.32939 - 28 LYS 34 PHE 89 -0.47195 - 29 HIS 35 THR 88 -0.46569 - 30 SER 36 VAL 87 -0.41091 - 31 PHE 39 ARG 219 -0.81070 - 32 SER 40 LEU 220 -0.30950 - 33 THR 41 LEU 220 -0.31993 - 34 GLU 43 ASN 45 -0.76643 - 35 GLU 43 PRO 79 -0.48761 - 36 SER 47 ASP 73 -0.34453 - 37 SER 47 GLY 74 -0.36770 - 38 ALA 48 LEU 72 -0.43138 - 39 VAL 49 THR 223 -0.78760 - 40 SER 50 PHE 70 -0.74312 - 41 ILE 51 GLN 69 -0.93163 - 42 HIS 52 GLY 68 -0.60636 - 43 VAL 53 SER 66 -0.84821 - 44 LEU 54 ASN 64 -0.32553 - 45 LEU 54 LYS 65 -0.55203 - 46 GLN 55 ASN 64 -0.30993 - 47 ARG 60 ALA 62 -0.94211 - 48 ALA 61 ASP 63 -0.84287 - 49 ILE 85 ALA 101 -0.49478 - 50 ILE 85 LYS 102 -0.30844 - 51 GLU 86 ALA 101 -0.31717 - 52 PHE 89 HIS 98 -0.42758 - 53 ASP 90 LEU 97 -0.67256 - 54 ILE 91 GLY 95 -0.46597 - 55 ILE 91 ILE 96 -0.43176 - 56 ASP 92 ASP 94 -0.87803 - 57 GLY 95 LYS 115 -0.30149 - 58 ILE 96 ILE 114 -0.34132 - 59 LEU 97 THR 113 -0.54388 - 60 HIS 98 ILE 112 -0.57684 - 61 VAL 99 LYS 111 -0.45326 - 62 SER 100 GLU 109 -0.37698 - 63 SER 100 GLN 110 -0.50026 - 64 ALA 101 LYS 108 -0.32116 - 65 LYS 102 GLY 107 -0.51076 - 66 ASP 103 ASN 105 -0.69310 - 67 LYS 115 SER 117 -0.87751 - 68 LEU 120 GLU 124 -0.41734 - 69 ASN 121 ASP 123 -1.01492 - 70 ASN 121 GLU 124 -0.52697 - 71 GLU 122 GLU 124 -1.22977 - 72 GLU 122 ILE 125 -0.51399 - 73 ASP 123 ILE 125 -1.17672 - 74 ASP 123 GLN 126 -0.52348 - 75 GLU 124 GLN 126 -1.61065 - 76 GLU 124 LYS 127 -0.67446 - 77 ILE 125 LYS 127 -1.40625 - 78 ILE 125 MET 128 -0.40440 - 79 GLN 126 MET 128 -1.11762 - 80 GLN 126 VAL 129 -0.59746 - 81 LYS 127 VAL 129 -1.50810 - 82 LYS 127 ARG 130 -0.48710 - 83 MET 128 ARG 130 -0.75345 - 84 MET 128 ASP 131 -0.41001 - 85 VAL 129 ASP 131 -1.04095 - 86 ARG 130 ALA 132 -0.63020 - 87 ARG 130 GLU 133 -0.32709 - 88 ASP 131 GLU 133 -1.44783 - 89 ASP 131 ALA 134 -0.43098 - 90 ALA 132 ALA 134 -0.86352 - 91 ALA 132 ASN 135 -0.48055 - 92 GLU 133 ASN 135 -1.12484 - 93 ASN 135 GLU 137 -1.41826 - 94 ASN 135 ALA 138 -0.55831 - 95 ALA 136 ALA 138 -1.09416 - 96 ALA 136 ASP 139 -0.52896 - 97 GLU 137 ASP 139 -1.53907 - 98 GLU 137 ARG 140 -0.58579 - 99 ALA 138 ARG 140 -1.32505 -100 ALA 138 LYS 141 -0.60509 -101 ASP 139 LYS 141 -1.20981 -102 ASP 139 PHE 142 -0.45190 -103 ARG 140 PHE 142 -0.82163 -104 ARG 140 GLU 143 -0.50049 -105 LYS 141 GLU 143 -1.51291 -106 LYS 141 GLU 144 -0.41284 -107 PHE 142 GLU 144 -0.84601 -108 PHE 142 LEU 145 -0.37133 -109 GLU 143 LEU 145 -1.28506 -110 GLU 143 VAL 146 -0.38510 -111 GLU 144 VAL 146 -0.76976 -112 GLU 144 GLN 147 -0.34640 -113 LEU 145 GLN 147 -1.02992 -114 LEU 145 THR 148 -0.39543 -115 VAL 146 THR 148 -0.75256 -116 VAL 146 ARG 149 -0.47662 -117 GLN 147 ARG 149 -1.25175 -118 GLN 147 ASN 150 -0.45587 -119 THR 148 ASN 150 -0.89383 -120 THR 148 GLN 151 -0.34255 -121 ARG 149 GLN 151 -1.39276 -122 ARG 149 GLY 152 -0.46253 -123 ASN 150 GLY 152 -1.03988 -124 ASN 150 ASP 153 -0.36037 -125 GLN 151 ASP 153 -1.17324 -126 GLN 151 HIS 154 -0.56752 -127 GLY 152 HIS 154 -1.75916 -128 GLY 152 LEU 155 -0.76120 -129 ASP 153 LEU 155 -1.31349 -130 ASP 153 LEU 156 -0.57064 -131 HIS 154 LEU 156 -1.07776 -132 HIS 154 HIS 157 -0.55761 -133 LEU 155 HIS 157 -1.02308 -134 LEU 155 SER 158 -0.50715 -135 LEU 156 SER 158 -0.92030 -136 LEU 156 THR 159 -0.49147 -137 HIS 157 THR 159 -0.98554 -138 SER 158 ARG 160 -0.59239 -139 SER 158 LYS 161 -0.39450 -140 THR 159 LYS 161 -1.27292 -141 THR 159 GLN 162 -0.32918 -142 ARG 160 GLN 162 -0.55432 -143 LYS 161 VAL 163 -1.23877 -144 LYS 161 GLU 164 -0.41889 -145 GLN 162 GLU 164 -0.96402 -146 GLN 162 GLU 165 -0.38903 -147 VAL 163 GLU 165 -1.28773 -148 VAL 163 ALA 166 -0.45685 -149 GLU 164 ALA 166 -1.11915 -150 ALA 166 ASP 168 -1.00179 -151 ALA 166 LYS 169 -0.48995 -152 GLY 167 LYS 169 -0.69387 -153 PRO 171 ASP 173 -1.20522 -154 PRO 171 ASP 174 -0.62673 -155 ALA 172 ASP 174 -1.35191 -156 ALA 172 LYS 175 -0.45646 -157 ASP 173 LYS 175 -0.85919 -158 ASP 174 THR 176 -0.78322 -159 ASP 174 ALA 177 -0.31980 -160 LYS 175 ALA 177 -0.88899 -161 LYS 175 ILE 178 -0.42213 -162 THR 176 ILE 178 -1.01757 -163 THR 176 GLU 179 -0.39211 -164 ALA 177 GLU 179 -0.95273 -165 ALA 177 SER 180 -0.50324 -166 ILE 178 SER 180 -1.29819 -167 ILE 178 ALA 181 -0.60210 -168 GLU 179 ALA 181 -1.07991 -169 GLU 179 LEU 182 -0.43697 -170 SER 180 LEU 182 -1.03053 -171 SER 180 THR 183 -0.43925 -172 ALA 181 THR 183 -1.12861 -173 ALA 181 ALA 184 -0.50080 -174 LEU 182 ALA 184 -1.17720 -175 LEU 182 LEU 185 -0.50473 -176 THR 183 LEU 185 -1.15329 -177 THR 183 GLU 186 -0.44305 -178 ALA 184 GLU 186 -1.13217 -179 ALA 184 THR 187 -0.57995 -180 LEU 185 THR 187 -1.39297 -181 LEU 185 ALA 188 -0.58850 -182 GLU 186 ALA 188 -1.13400 -183 GLU 186 LEU 189 -0.36403 -184 THR 187 LEU 189 -1.06034 -185 ALA 188 LYS 190 -0.70032 -186 ASP 193 ALA 195 -1.04652 -187 ASP 193 ALA 196 -0.41738 -188 LYS 194 ALA 196 -1.17000 -189 LYS 194 ILE 197 -0.57253 -190 ALA 195 ILE 197 -1.32993 -191 ALA 195 GLU 198 -0.78755 -192 ALA 196 GLU 198 -1.37217 -193 ALA 196 ALA 199 -0.44984 -194 ILE 197 ALA 199 -0.85136 -195 ILE 197 LYS 200 -0.43981 -196 GLU 198 LYS 200 -1.14332 -197 GLU 198 MET 201 -0.38691 -198 ALA 199 MET 201 -0.85179 -199 ALA 199 GLN 202 -0.40859 -200 LYS 200 GLN 202 -1.67742 -201 LYS 200 GLU 203 -0.55596 -202 MET 201 GLU 203 -1.21472 -203 MET 201 LEU 204 -0.55420 -204 GLN 202 LEU 204 -1.56914 -205 GLN 202 ALA 205 -0.72536 -206 GLU 203 ALA 205 -1.32301 -207 GLU 203 GLN 206 -0.37968 -208 LEU 204 GLN 206 -0.90647 -209 LEU 204 VAL 207 -0.35989 -210 ALA 205 VAL 207 -0.65858 -211 SER 208 LYS 210 -0.93666 -212 SER 208 LEU 211 -0.39626 -213 GLN 209 LEU 211 -0.88094 -214 GLN 209 MET 212 -0.35913 -215 LYS 210 MET 212 -1.15436 -216 LYS 210 GLU 213 -0.47028 -217 LEU 211 GLU 213 -1.29655 -218 LEU 211 ILE 214 -0.68443 -219 MET 212 ILE 214 -1.27570 -220 MET 212 ALA 215 -0.61660 -221 GLU 213 ALA 215 -1.07036 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.56212 - 2 VAL 7 THR 29 -0.58911 - 3 PRO 9 LYS 27 -0.39148 - 4 LEU 10 ALA 26 -0.44107 - 5 LEU 10 GLY 56 -0.30650 - 6 SER 11 ILE 25 -0.75696 - 7 SER 11 GLN 55 -0.90967 - 8 LEU 12 THR 23 -0.48772 - 9 LEU 12 LEU 54 -0.68908 - 10 GLY 13 THR 22 -0.39627 - 11 GLY 13 VAL 53 -0.57937 - 12 ILE 14 MET 21 -0.40793 - 13 GLU 15 VAL 20 -0.83181 - 14 THR 16 GLY 18 -1.27248 - 15 THR 16 LEU 221 -0.31975 - 16 GLY 19 ARG 60 -0.67229 - 17 VAL 20 LYS 59 -0.43480 - 18 ALA 26 ASN 28 -0.52012 - 19 PRO 32 ILE 91 -0.38402 - 20 THR 33 ASP 90 -0.47592 - 21 LYS 34 PHE 89 -0.47195 - 22 HIS 35 THR 88 -0.46569 - 23 SER 36 VAL 87 -0.41091 - 24 PHE 39 ARG 219 -0.81070 - 25 THR 41 LEU 220 -0.31993 - 26 GLU 43 ASN 45 -0.76643 - 27 GLU 43 PRO 79 -0.48761 - 28 SER 47 GLY 74 -0.36770 - 29 ALA 48 LEU 72 -0.43138 - 30 VAL 49 THR 223 -0.78760 - 31 SER 50 PHE 70 -0.74312 - 32 ILE 51 GLN 69 -0.93163 - 33 HIS 52 GLY 68 -0.60636 - 34 VAL 53 SER 66 -0.84821 - 35 LEU 54 LYS 65 -0.55203 - 36 GLN 55 ASN 64 -0.30993 - 37 ARG 60 ALA 62 -0.94211 - 38 ALA 61 ASP 63 -0.84287 - 39 ILE 85 ALA 101 -0.49478 - 40 PHE 89 HIS 98 -0.42758 - 41 ASP 90 LEU 97 -0.67256 - 42 ILE 91 GLY 95 -0.46597 - 43 ASP 92 ASP 94 -0.87803 - 44 GLY 95 LYS 115 -0.30149 - 45 ILE 96 ILE 114 -0.34132 - 46 LEU 97 THR 113 -0.54388 - 47 HIS 98 ILE 112 -0.57684 - 48 VAL 99 LYS 111 -0.45326 - 49 SER 100 GLN 110 -0.50026 - 50 ALA 101 LYS 108 -0.32116 - 51 LYS 102 GLY 107 -0.51076 - 52 ASP 103 ASN 105 -0.69310 - 53 LYS 115 SER 117 -0.87751 - 54 LEU 120 GLU 124 -0.41734 - 55 ASN 121 ASP 123 -1.01492 - 56 ASN 121 GLU 124 -0.52697 - 57 GLU 122 GLU 124 -1.22977 - 58 GLU 122 ILE 125 -0.51399 - 59 ASP 123 ILE 125 -1.17672 - 60 ASP 123 GLN 126 -0.52348 - 61 GLU 124 GLN 126 -1.61065 - 62 GLU 124 LYS 127 -0.67446 - 63 ILE 125 LYS 127 -1.40625 - 64 ILE 125 MET 128 -0.40440 - 65 GLN 126 MET 128 -1.11762 - 66 GLN 126 VAL 129 -0.59746 - 67 LYS 127 VAL 129 -1.50810 - 68 LYS 127 ARG 130 -0.48710 - 69 MET 128 ARG 130 -0.75345 - 70 MET 128 ASP 131 -0.41001 - 71 VAL 129 ASP 131 -1.04095 - 72 ARG 130 ALA 132 -0.63020 - 73 ARG 130 GLU 133 -0.32709 - 74 ASP 131 GLU 133 -1.44783 - 75 ASP 131 ALA 134 -0.43098 - 76 ALA 132 ALA 134 -0.86352 - 77 ALA 132 ASN 135 -0.48055 - 78 GLU 133 ASN 135 -1.12484 - 79 ASN 135 GLU 137 -1.41826 - 80 ASN 135 ALA 138 -0.55831 - 81 ALA 136 ALA 138 -1.09416 - 82 ALA 136 ASP 139 -0.52896 - 83 GLU 137 ASP 139 -1.53907 - 84 GLU 137 ARG 140 -0.58579 - 85 ALA 138 ARG 140 -1.32505 - 86 ALA 138 LYS 141 -0.60509 - 87 ASP 139 LYS 141 -1.20981 - 88 ASP 139 PHE 142 -0.45190 - 89 ARG 140 PHE 142 -0.82163 - 90 ARG 140 GLU 143 -0.50049 - 91 LYS 141 GLU 143 -1.51291 - 92 LYS 141 GLU 144 -0.41284 - 93 PHE 142 GLU 144 -0.84601 - 94 PHE 142 LEU 145 -0.37133 - 95 GLU 143 LEU 145 -1.28506 - 96 GLU 143 VAL 146 -0.38510 - 97 GLU 144 VAL 146 -0.76976 - 98 GLU 144 GLN 147 -0.34640 - 99 LEU 145 GLN 147 -1.02992 -100 LEU 145 THR 148 -0.39543 -101 VAL 146 THR 148 -0.75256 -102 VAL 146 ARG 149 -0.47662 -103 GLN 147 ARG 149 -1.25175 -104 GLN 147 ASN 150 -0.45587 -105 THR 148 ASN 150 -0.89383 -106 THR 148 GLN 151 -0.34255 -107 ARG 149 GLN 151 -1.39276 -108 ARG 149 GLY 152 -0.46253 -109 ASN 150 GLY 152 -1.03988 -110 ASN 150 ASP 153 -0.36037 -111 GLN 151 ASP 153 -1.17324 -112 GLN 151 HIS 154 -0.56752 -113 GLY 152 HIS 154 -1.75916 -114 GLY 152 LEU 155 -0.76120 -115 ASP 153 LEU 155 -1.31349 -116 ASP 153 LEU 156 -0.57064 -117 HIS 154 LEU 156 -1.07776 -118 HIS 154 HIS 157 -0.55761 -119 LEU 155 HIS 157 -1.02308 -120 LEU 155 SER 158 -0.50715 -121 LEU 156 SER 158 -0.92030 -122 LEU 156 THR 159 -0.49147 -123 HIS 157 THR 159 -0.98554 -124 SER 158 ARG 160 -0.59239 -125 SER 158 LYS 161 -0.39450 -126 THR 159 LYS 161 -1.27292 -127 THR 159 GLN 162 -0.32918 -128 ARG 160 GLN 162 -0.55432 -129 LYS 161 VAL 163 -1.23877 -130 LYS 161 GLU 164 -0.41889 -131 GLN 162 GLU 164 -0.96402 -132 GLN 162 GLU 165 -0.38903 -133 VAL 163 GLU 165 -1.28773 -134 VAL 163 ALA 166 -0.45685 -135 GLU 164 ALA 166 -1.11915 -136 ALA 166 ASP 168 -1.00179 -137 ALA 166 LYS 169 -0.48995 -138 GLY 167 LYS 169 -0.69387 -139 PRO 171 ASP 173 -1.20522 -140 PRO 171 ASP 174 -0.62673 -141 ALA 172 ASP 174 -1.35191 -142 ALA 172 LYS 175 -0.45646 -143 ASP 173 LYS 175 -0.85919 -144 ASP 174 THR 176 -0.78322 -145 ASP 174 ALA 177 -0.31980 -146 LYS 175 ALA 177 -0.88899 -147 LYS 175 ILE 178 -0.42213 -148 THR 176 ILE 178 -1.01757 -149 THR 176 GLU 179 -0.39211 -150 ALA 177 GLU 179 -0.95273 -151 ALA 177 SER 180 -0.50324 -152 ILE 178 SER 180 -1.29819 -153 ILE 178 ALA 181 -0.60210 -154 GLU 179 ALA 181 -1.07991 -155 GLU 179 LEU 182 -0.43697 -156 SER 180 LEU 182 -1.03053 -157 SER 180 THR 183 -0.43925 -158 ALA 181 THR 183 -1.12861 -159 ALA 181 ALA 184 -0.50080 -160 LEU 182 ALA 184 -1.17720 -161 LEU 182 LEU 185 -0.50473 -162 THR 183 LEU 185 -1.15329 -163 THR 183 GLU 186 -0.44305 -164 ALA 184 GLU 186 -1.13217 -165 ALA 184 THR 187 -0.57995 -166 LEU 185 THR 187 -1.39297 -167 LEU 185 ALA 188 -0.58850 -168 GLU 186 ALA 188 -1.13400 -169 GLU 186 LEU 189 -0.36403 -170 THR 187 LEU 189 -1.06034 -171 ALA 188 LYS 190 -0.70032 -172 ASP 193 ALA 195 -1.04652 -173 ASP 193 ALA 196 -0.41738 -174 LYS 194 ALA 196 -1.17000 -175 LYS 194 ILE 197 -0.57253 -176 ALA 195 ILE 197 -1.32993 -177 ALA 195 GLU 198 -0.78755 -178 ALA 196 GLU 198 -1.37217 -179 ALA 196 ALA 199 -0.44984 -180 ILE 197 ALA 199 -0.85136 -181 ILE 197 LYS 200 -0.43981 -182 GLU 198 LYS 200 -1.14332 -183 GLU 198 MET 201 -0.38691 -184 ALA 199 MET 201 -0.85179 -185 ALA 199 GLN 202 -0.40859 -186 LYS 200 GLN 202 -1.67742 -187 LYS 200 GLU 203 -0.55596 -188 MET 201 GLU 203 -1.21472 -189 MET 201 LEU 204 -0.55420 -190 GLN 202 LEU 204 -1.56914 -191 GLN 202 ALA 205 -0.72536 -192 GLU 203 ALA 205 -1.32301 -193 GLU 203 GLN 206 -0.37968 -194 LEU 204 GLN 206 -0.90647 -195 LEU 204 VAL 207 -0.35989 -196 ALA 205 VAL 207 -0.65858 -197 SER 208 LYS 210 -0.93666 -198 SER 208 LEU 211 -0.39626 -199 GLN 209 LEU 211 -0.88094 -200 GLN 209 MET 212 -0.35913 -201 LYS 210 MET 212 -1.15436 -202 LYS 210 GLU 213 -0.47028 -203 LEU 211 GLU 213 -1.29655 -204 LEU 211 ILE 214 -0.68443 -205 MET 212 ILE 214 -1.27570 -206 MET 212 ALA 215 -0.61660 -207 GLU 213 ALA 215 -1.07036 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 95 101 116 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.356842723926571 1 - roznica 0.356562234662452 1 - roznica 0.356294679840031 1 - roznica 0.356039845017364 1 - roznica 0.355797501435910 1 - roznica 0.355567408675339 1 - roznica 0.355349317398931 1 - roznica 0.355142972211333 1 - roznica 0.354948114584408 1 - roznica 0.354764485798584 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 GLU 43 ARG 80 - 94 ASP 44 GLN 46 - 95 ASP 44 PRO 77 - 96 ASP 44 ALA 78 - 97 ASP 44 PRO 79 - 98 ASN 45 SER 47 - 99 ASN 45 PRO 77 -100 GLN 46 ALA 48 -101 SER 47 ASP 73 -102 SER 47 GLY 74 -103 ALA 48 ASN 71 -104 ALA 48 LEU 72 -105 ALA 48 ASP 73 -106 ALA 48 THR 223 -107 VAL 49 PHE 70 -108 VAL 49 ASN 71 -109 VAL 49 LEU 222 -110 VAL 49 THR 223 -111 SER 50 GLN 69 -112 SER 50 PHE 70 -113 SER 50 ASN 71 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 ILE 51 PHE 70 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 ILE 114 ALA 116 -188 LYS 115 SER 117 -189 ALA 116 SER 118 -190 LEU 120 GLU 122 -191 LEU 120 ASP 123 -192 LEU 120 GLU 124 -193 ASN 121 ASP 123 -194 ASN 121 GLU 124 -195 ASN 121 ILE 125 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 ASP 123 ILE 125 -199 ASP 123 GLN 126 -200 ASP 123 LYS 127 -201 GLU 124 GLN 126 -202 GLU 124 LYS 127 -203 ILE 125 LYS 127 -204 ILE 125 MET 128 -205 GLN 126 MET 128 -206 GLN 126 VAL 129 -207 GLN 126 ARG 130 -208 LYS 127 VAL 129 -209 LYS 127 ARG 130 -210 LYS 127 ASP 131 -211 MET 128 ARG 130 -212 MET 128 ASP 131 -213 VAL 129 ASP 131 -214 VAL 129 ALA 132 -215 ARG 130 ALA 132 -216 ARG 130 GLU 133 -217 ASP 131 GLU 133 -218 ASP 131 ALA 134 -219 ASP 131 ASN 135 -220 ALA 132 ALA 134 -221 ALA 132 ASN 135 -222 GLU 133 ASN 135 -223 ALA 134 ALA 136 -224 ASN 135 GLU 137 -225 ASN 135 ALA 138 -226 ASN 135 ASP 139 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 GLU 137 ASP 139 -230 GLU 137 ARG 140 -231 GLU 137 LYS 141 -232 ALA 138 ARG 140 -233 ALA 138 LYS 141 -234 ALA 138 PHE 142 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ASP 139 GLU 143 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 LYS 141 GLU 143 -241 LYS 141 GLU 144 -242 PHE 142 GLU 144 -243 PHE 142 LEU 145 -244 GLU 143 LEU 145 -245 GLU 143 VAL 146 -246 GLU 144 VAL 146 -247 GLU 144 GLN 147 -248 LEU 145 GLN 147 -249 LEU 145 THR 148 -250 LEU 145 ARG 149 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 ALA 181 LEU 185 -329 LEU 182 ALA 184 -330 LEU 182 LEU 185 -331 THR 183 LEU 185 -332 THR 183 GLU 186 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -210.468349855328 - VDW energy between peptide-group centers: -395.090031022095 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.55651 - 2 VAL 7 ASN 28 -0.57832 - 3 VAL 7 THR 29 -0.58548 - 4 PRO 9 LYS 27 -0.39358 - 5 LEU 10 ALA 26 -0.43836 - 6 LEU 10 GLN 55 -0.49814 - 7 LEU 10 GLY 56 -0.30687 - 8 SER 11 ILE 25 -0.75835 - 9 SER 11 GLN 55 -0.90944 - 10 LEU 12 THR 23 -0.48919 - 11 LEU 12 LEU 24 -0.39931 - 12 LEU 12 LEU 54 -0.68921 - 13 GLY 13 MET 21 -0.31034 - 14 GLY 13 THR 22 -0.40022 - 15 GLY 13 VAL 53 -0.58435 - 16 ILE 14 MET 21 -0.41157 - 17 GLU 15 GLY 19 -0.46677 - 18 GLU 15 VAL 20 -0.83623 - 19 THR 16 GLY 18 -1.25484 - 20 THR 16 LEU 221 -0.32022 - 21 GLY 19 ARG 60 -0.66580 - 22 VAL 20 LYS 59 -0.43187 - 23 VAL 20 ARG 60 -0.58865 - 24 ALA 26 ASN 28 -0.51175 - 25 PRO 32 ILE 91 -0.38715 - 26 THR 33 ASP 90 -0.47879 - 27 LYS 34 THR 88 -0.33088 - 28 LYS 34 PHE 89 -0.47546 - 29 HIS 35 THR 88 -0.46686 - 30 SER 36 VAL 87 -0.40530 - 31 PHE 39 ARG 219 -0.80041 - 32 SER 40 LEU 220 -0.31520 - 33 THR 41 LEU 220 -0.32177 - 34 GLU 43 ASN 45 -0.78520 - 35 GLU 43 PRO 79 -0.46483 - 36 SER 47 ASP 73 -0.34976 - 37 SER 47 GLY 74 -0.36686 - 38 ALA 48 LEU 72 -0.43554 - 39 VAL 49 THR 223 -0.78529 - 40 SER 50 PHE 70 -0.75458 - 41 ILE 51 GLN 69 -0.94646 - 42 HIS 52 GLY 68 -0.60298 - 43 VAL 53 SER 66 -0.84041 - 44 LEU 54 ASN 64 -0.32561 - 45 LEU 54 LYS 65 -0.54586 - 46 GLN 55 ASN 64 -0.31132 - 47 ARG 60 ALA 62 -0.93812 - 48 ALA 61 ASP 63 -0.84768 - 49 ILE 85 ALA 101 -0.49346 - 50 ILE 85 LYS 102 -0.30578 - 51 GLU 86 ALA 101 -0.31575 - 52 PHE 89 HIS 98 -0.42542 - 53 ASP 90 LEU 97 -0.66831 - 54 ILE 91 GLY 95 -0.46685 - 55 ILE 91 ILE 96 -0.43206 - 56 ASP 92 ASP 94 -0.87393 - 57 GLY 95 LYS 115 -0.30244 - 58 ILE 96 ILE 114 -0.33966 - 59 LEU 97 THR 113 -0.54863 - 60 HIS 98 ILE 112 -0.57951 - 61 VAL 99 LYS 111 -0.45147 - 62 SER 100 GLU 109 -0.37360 - 63 SER 100 GLN 110 -0.49737 - 64 ALA 101 LYS 108 -0.31979 - 65 LYS 102 GLY 107 -0.50685 - 66 ASP 103 ASN 105 -0.69563 - 67 LYS 115 SER 117 -0.88315 - 68 LEU 120 GLU 124 -0.41375 - 69 ASN 121 ASP 123 -1.00134 - 70 ASN 121 GLU 124 -0.51566 - 71 GLU 122 GLU 124 -1.19616 - 72 GLU 122 ILE 125 -0.51676 - 73 ASP 123 ILE 125 -1.21543 - 74 ASP 123 GLN 126 -0.53840 - 75 GLU 124 GLN 126 -1.63967 - 76 GLU 124 LYS 127 -0.68204 - 77 ILE 125 LYS 127 -1.36706 - 78 ILE 125 MET 128 -0.39947 - 79 GLN 126 MET 128 -1.09132 - 80 GLN 126 VAL 129 -0.58524 - 81 LYS 127 VAL 129 -1.47690 - 82 LYS 127 ARG 130 -0.48433 - 83 MET 128 ARG 130 -0.75400 - 84 MET 128 ASP 131 -0.41089 - 85 VAL 129 ASP 131 -1.03364 - 86 VAL 129 ALA 132 -0.30307 - 87 ARG 130 ALA 132 -0.64898 - 88 ARG 130 GLU 133 -0.33417 - 89 ASP 131 GLU 133 -1.44371 - 90 ASP 131 ALA 134 -0.43111 - 91 ALA 132 ALA 134 -0.85772 - 92 ALA 132 ASN 135 -0.47094 - 93 GLU 133 ASN 135 -1.09974 - 94 ASN 135 GLU 137 -1.41993 - 95 ASN 135 ALA 138 -0.55930 - 96 ALA 136 ALA 138 -1.08575 - 97 ALA 136 ASP 139 -0.52202 - 98 GLU 137 ASP 139 -1.50216 - 99 GLU 137 ARG 140 -0.57742 -100 ALA 138 ARG 140 -1.32719 -101 ALA 138 LYS 141 -0.60528 -102 ASP 139 LYS 141 -1.21768 -103 ASP 139 PHE 142 -0.46722 -104 ARG 140 PHE 142 -0.84818 -105 ARG 140 GLU 143 -0.50585 -106 LYS 141 GLU 143 -1.50406 -107 LYS 141 GLU 144 -0.41094 -108 PHE 142 GLU 144 -0.84144 -109 PHE 142 LEU 145 -0.36597 -110 GLU 143 LEU 145 -1.25509 -111 GLU 143 VAL 146 -0.38122 -112 GLU 144 VAL 146 -0.78217 -113 GLU 144 GLN 147 -0.34467 -114 LEU 145 GLN 147 -1.01563 -115 LEU 145 THR 148 -0.40123 -116 VAL 146 THR 148 -0.77330 -117 VAL 146 ARG 149 -0.48558 -118 GLN 147 ARG 149 -1.25448 -119 GLN 147 ASN 150 -0.45549 -120 THR 148 ASN 150 -0.89374 -121 THR 148 GLN 151 -0.34229 -122 ARG 149 GLN 151 -1.35265 -123 ARG 149 GLY 152 -0.45218 -124 ASN 150 GLY 152 -1.03549 -125 ASN 150 ASP 153 -0.36126 -126 GLN 151 ASP 153 -1.18183 -127 GLN 151 HIS 154 -0.57008 -128 GLY 152 HIS 154 -1.75280 -129 GLY 152 LEU 155 -0.76104 -130 ASP 153 LEU 155 -1.31345 -131 ASP 153 LEU 156 -0.57415 -132 HIS 154 LEU 156 -1.08568 -133 HIS 154 HIS 157 -0.56551 -134 LEU 155 HIS 157 -1.03265 -135 LEU 155 SER 158 -0.50856 -136 LEU 156 SER 158 -0.91478 -137 LEU 156 THR 159 -0.48540 -138 HIS 157 THR 159 -0.97460 -139 SER 158 ARG 160 -0.60279 -140 SER 158 LYS 161 -0.39735 -141 THR 159 LYS 161 -1.26752 -142 THR 159 GLN 162 -0.32985 -143 ARG 160 GLN 162 -0.55520 -144 LYS 161 VAL 163 -1.23964 -145 LYS 161 GLU 164 -0.42686 -146 GLN 162 GLU 164 -0.99365 -147 GLN 162 GLU 165 -0.40236 -148 VAL 163 GLU 165 -1.30430 -149 VAL 163 ALA 166 -0.45695 -150 GLU 164 ALA 166 -1.08808 -151 ALA 166 ASP 168 -0.99089 -152 ALA 166 LYS 169 -0.48896 -153 GLY 167 LYS 169 -0.69263 -154 PRO 171 ASP 173 -1.20374 -155 PRO 171 ASP 174 -0.62704 -156 ALA 172 ASP 174 -1.35658 -157 ALA 172 LYS 175 -0.46135 -158 ASP 173 LYS 175 -0.86593 -159 ASP 174 THR 176 -0.78261 -160 ASP 174 ALA 177 -0.32332 -161 LYS 175 ALA 177 -0.89846 -162 LYS 175 ILE 178 -0.42277 -163 THR 176 ILE 178 -1.01756 -164 THR 176 GLU 179 -0.38863 -165 ALA 177 GLU 179 -0.94381 -166 ALA 177 SER 180 -0.49762 -167 ILE 178 SER 180 -1.29690 -168 ILE 178 ALA 181 -0.60138 -169 GLU 179 ALA 181 -1.08420 -170 GLU 179 LEU 182 -0.44029 -171 SER 180 LEU 182 -1.03344 -172 SER 180 THR 183 -0.44332 -173 ALA 181 THR 183 -1.13568 -174 ALA 181 ALA 184 -0.50345 -175 LEU 182 ALA 184 -1.17730 -176 LEU 182 LEU 185 -0.50509 -177 THR 183 LEU 185 -1.15466 -178 THR 183 GLU 186 -0.44411 -179 ALA 184 GLU 186 -1.13509 -180 ALA 184 THR 187 -0.58381 -181 LEU 185 THR 187 -1.40278 -182 LEU 185 ALA 188 -0.59399 -183 GLU 186 ALA 188 -1.14097 -184 GLU 186 LEU 189 -0.36531 -185 THR 187 LEU 189 -1.05329 -186 ALA 188 LYS 190 -0.69592 -187 ASP 193 ALA 195 -1.05048 -188 ASP 193 ALA 196 -0.41755 -189 LYS 194 ALA 196 -1.17410 -190 LYS 194 ILE 197 -0.57238 -191 ALA 195 ILE 197 -1.32712 -192 ALA 195 GLU 198 -0.78710 -193 ALA 196 GLU 198 -1.36845 -194 ALA 196 ALA 199 -0.45649 -195 ILE 197 ALA 199 -0.86705 -196 ILE 197 LYS 200 -0.44851 -197 GLU 198 LYS 200 -1.14699 -198 GLU 198 MET 201 -0.38884 -199 ALA 199 MET 201 -0.85949 -200 ALA 199 GLN 202 -0.40429 -201 LYS 200 GLN 202 -1.64440 -202 LYS 200 GLU 203 -0.55033 -203 MET 201 GLU 203 -1.21970 -204 MET 201 LEU 204 -0.55602 -205 GLN 202 LEU 204 -1.59931 -206 GLN 202 ALA 205 -0.73378 -207 GLU 203 ALA 205 -1.32347 -208 GLU 203 GLN 206 -0.37927 -209 LEU 204 GLN 206 -0.90948 -210 LEU 204 VAL 207 -0.35603 -211 ALA 205 VAL 207 -0.65278 -212 SER 208 LYS 210 -0.94277 -213 SER 208 LEU 211 -0.40261 -214 GLN 209 LEU 211 -0.88947 -215 GLN 209 MET 212 -0.36097 -216 LYS 210 MET 212 -1.14340 -217 LYS 210 GLU 213 -0.47049 -218 LEU 211 GLU 213 -1.30359 -219 LEU 211 ILE 214 -0.68837 -220 MET 212 ILE 214 -1.27542 -221 MET 212 ALA 215 -0.61973 -222 GLU 213 ALA 215 -1.07766 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.55651 - 2 VAL 7 THR 29 -0.58548 - 3 PRO 9 LYS 27 -0.39358 - 4 LEU 10 ALA 26 -0.43836 - 5 LEU 10 GLY 56 -0.30687 - 6 SER 11 ILE 25 -0.75835 - 7 SER 11 GLN 55 -0.90944 - 8 LEU 12 THR 23 -0.48919 - 9 LEU 12 LEU 54 -0.68921 - 10 GLY 13 THR 22 -0.40022 - 11 GLY 13 VAL 53 -0.58435 - 12 ILE 14 MET 21 -0.41157 - 13 GLU 15 VAL 20 -0.83623 - 14 THR 16 GLY 18 -1.25484 - 15 THR 16 LEU 221 -0.32022 - 16 GLY 19 ARG 60 -0.66580 - 17 VAL 20 LYS 59 -0.43187 - 18 ALA 26 ASN 28 -0.51175 - 19 PRO 32 ILE 91 -0.38715 - 20 THR 33 ASP 90 -0.47879 - 21 LYS 34 PHE 89 -0.47546 - 22 HIS 35 THR 88 -0.46686 - 23 SER 36 VAL 87 -0.40530 - 24 PHE 39 ARG 219 -0.80041 - 25 THR 41 LEU 220 -0.32177 - 26 GLU 43 ASN 45 -0.78520 - 27 GLU 43 PRO 79 -0.46483 - 28 SER 47 GLY 74 -0.36686 - 29 ALA 48 LEU 72 -0.43554 - 30 VAL 49 THR 223 -0.78529 - 31 SER 50 PHE 70 -0.75458 - 32 ILE 51 GLN 69 -0.94646 - 33 HIS 52 GLY 68 -0.60298 - 34 VAL 53 SER 66 -0.84041 - 35 LEU 54 LYS 65 -0.54586 - 36 GLN 55 ASN 64 -0.31132 - 37 ARG 60 ALA 62 -0.93812 - 38 ALA 61 ASP 63 -0.84768 - 39 ILE 85 ALA 101 -0.49346 - 40 PHE 89 HIS 98 -0.42542 - 41 ASP 90 LEU 97 -0.66831 - 42 ILE 91 GLY 95 -0.46685 - 43 ASP 92 ASP 94 -0.87393 - 44 GLY 95 LYS 115 -0.30244 - 45 ILE 96 ILE 114 -0.33966 - 46 LEU 97 THR 113 -0.54863 - 47 HIS 98 ILE 112 -0.57951 - 48 VAL 99 LYS 111 -0.45147 - 49 SER 100 GLN 110 -0.49737 - 50 ALA 101 LYS 108 -0.31979 - 51 LYS 102 GLY 107 -0.50685 - 52 ASP 103 ASN 105 -0.69563 - 53 LYS 115 SER 117 -0.88315 - 54 LEU 120 GLU 124 -0.41375 - 55 ASN 121 ASP 123 -1.00134 - 56 ASN 121 GLU 124 -0.51566 - 57 GLU 122 GLU 124 -1.19616 - 58 GLU 122 ILE 125 -0.51676 - 59 ASP 123 ILE 125 -1.21543 - 60 ASP 123 GLN 126 -0.53840 - 61 GLU 124 GLN 126 -1.63967 - 62 GLU 124 LYS 127 -0.68204 - 63 ILE 125 LYS 127 -1.36706 - 64 ILE 125 MET 128 -0.39947 - 65 GLN 126 MET 128 -1.09132 - 66 GLN 126 VAL 129 -0.58524 - 67 LYS 127 VAL 129 -1.47690 - 68 LYS 127 ARG 130 -0.48433 - 69 MET 128 ARG 130 -0.75400 - 70 MET 128 ASP 131 -0.41089 - 71 VAL 129 ASP 131 -1.03364 - 72 VAL 129 ALA 132 -0.30307 - 73 ARG 130 ALA 132 -0.64898 - 74 ARG 130 GLU 133 -0.33417 - 75 ASP 131 GLU 133 -1.44371 - 76 ASP 131 ALA 134 -0.43111 - 77 ALA 132 ALA 134 -0.85772 - 78 ALA 132 ASN 135 -0.47094 - 79 GLU 133 ASN 135 -1.09974 - 80 ASN 135 GLU 137 -1.41993 - 81 ASN 135 ALA 138 -0.55930 - 82 ALA 136 ALA 138 -1.08575 - 83 ALA 136 ASP 139 -0.52202 - 84 GLU 137 ASP 139 -1.50216 - 85 GLU 137 ARG 140 -0.57742 - 86 ALA 138 ARG 140 -1.32719 - 87 ALA 138 LYS 141 -0.60528 - 88 ASP 139 LYS 141 -1.21768 - 89 ASP 139 PHE 142 -0.46722 - 90 ARG 140 PHE 142 -0.84818 - 91 ARG 140 GLU 143 -0.50585 - 92 LYS 141 GLU 143 -1.50406 - 93 LYS 141 GLU 144 -0.41094 - 94 PHE 142 GLU 144 -0.84144 - 95 PHE 142 LEU 145 -0.36597 - 96 GLU 143 LEU 145 -1.25509 - 97 GLU 143 VAL 146 -0.38122 - 98 GLU 144 VAL 146 -0.78217 - 99 GLU 144 GLN 147 -0.34467 -100 LEU 145 GLN 147 -1.01563 -101 LEU 145 THR 148 -0.40123 -102 VAL 146 THR 148 -0.77330 -103 VAL 146 ARG 149 -0.48558 -104 GLN 147 ARG 149 -1.25448 -105 GLN 147 ASN 150 -0.45549 -106 THR 148 ASN 150 -0.89374 -107 THR 148 GLN 151 -0.34229 -108 ARG 149 GLN 151 -1.35265 -109 ARG 149 GLY 152 -0.45218 -110 ASN 150 GLY 152 -1.03549 -111 ASN 150 ASP 153 -0.36126 -112 GLN 151 ASP 153 -1.18183 -113 GLN 151 HIS 154 -0.57008 -114 GLY 152 HIS 154 -1.75280 -115 GLY 152 LEU 155 -0.76104 -116 ASP 153 LEU 155 -1.31345 -117 ASP 153 LEU 156 -0.57415 -118 HIS 154 LEU 156 -1.08568 -119 HIS 154 HIS 157 -0.56551 -120 LEU 155 HIS 157 -1.03265 -121 LEU 155 SER 158 -0.50856 -122 LEU 156 SER 158 -0.91478 -123 LEU 156 THR 159 -0.48540 -124 HIS 157 THR 159 -0.97460 -125 SER 158 ARG 160 -0.60279 -126 SER 158 LYS 161 -0.39735 -127 THR 159 LYS 161 -1.26752 -128 THR 159 GLN 162 -0.32985 -129 ARG 160 GLN 162 -0.55520 -130 LYS 161 VAL 163 -1.23964 -131 LYS 161 GLU 164 -0.42686 -132 GLN 162 GLU 164 -0.99365 -133 GLN 162 GLU 165 -0.40236 -134 VAL 163 GLU 165 -1.30430 -135 VAL 163 ALA 166 -0.45695 -136 GLU 164 ALA 166 -1.08808 -137 ALA 166 ASP 168 -0.99089 -138 ALA 166 LYS 169 -0.48896 -139 GLY 167 LYS 169 -0.69263 -140 PRO 171 ASP 173 -1.20374 -141 PRO 171 ASP 174 -0.62704 -142 ALA 172 ASP 174 -1.35658 -143 ALA 172 LYS 175 -0.46135 -144 ASP 173 LYS 175 -0.86593 -145 ASP 174 THR 176 -0.78261 -146 ASP 174 ALA 177 -0.32332 -147 LYS 175 ALA 177 -0.89846 -148 LYS 175 ILE 178 -0.42277 -149 THR 176 ILE 178 -1.01756 -150 THR 176 GLU 179 -0.38863 -151 ALA 177 GLU 179 -0.94381 -152 ALA 177 SER 180 -0.49762 -153 ILE 178 SER 180 -1.29690 -154 ILE 178 ALA 181 -0.60138 -155 GLU 179 ALA 181 -1.08420 -156 GLU 179 LEU 182 -0.44029 -157 SER 180 LEU 182 -1.03344 -158 SER 180 THR 183 -0.44332 -159 ALA 181 THR 183 -1.13568 -160 ALA 181 ALA 184 -0.50345 -161 LEU 182 ALA 184 -1.17730 -162 LEU 182 LEU 185 -0.50509 -163 THR 183 LEU 185 -1.15466 -164 THR 183 GLU 186 -0.44411 -165 ALA 184 GLU 186 -1.13509 -166 ALA 184 THR 187 -0.58381 -167 LEU 185 THR 187 -1.40278 -168 LEU 185 ALA 188 -0.59399 -169 GLU 186 ALA 188 -1.14097 -170 GLU 186 LEU 189 -0.36531 -171 THR 187 LEU 189 -1.05329 -172 ALA 188 LYS 190 -0.69592 -173 ASP 193 ALA 195 -1.05048 -174 ASP 193 ALA 196 -0.41755 -175 LYS 194 ALA 196 -1.17410 -176 LYS 194 ILE 197 -0.57238 -177 ALA 195 ILE 197 -1.32712 -178 ALA 195 GLU 198 -0.78710 -179 ALA 196 GLU 198 -1.36845 -180 ALA 196 ALA 199 -0.45649 -181 ILE 197 ALA 199 -0.86705 -182 ILE 197 LYS 200 -0.44851 -183 GLU 198 LYS 200 -1.14699 -184 GLU 198 MET 201 -0.38884 -185 ALA 199 MET 201 -0.85949 -186 ALA 199 GLN 202 -0.40429 -187 LYS 200 GLN 202 -1.64440 -188 LYS 200 GLU 203 -0.55033 -189 MET 201 GLU 203 -1.21970 -190 MET 201 LEU 204 -0.55602 -191 GLN 202 LEU 204 -1.59931 -192 GLN 202 ALA 205 -0.73378 -193 GLU 203 ALA 205 -1.32347 -194 GLU 203 GLN 206 -0.37927 -195 LEU 204 GLN 206 -0.90948 -196 LEU 204 VAL 207 -0.35603 -197 ALA 205 VAL 207 -0.65278 -198 SER 208 LYS 210 -0.94277 -199 SER 208 LEU 211 -0.40261 -200 GLN 209 LEU 211 -0.88947 -201 GLN 209 MET 212 -0.36097 -202 LYS 210 MET 212 -1.14340 -203 LYS 210 GLU 213 -0.47049 -204 LEU 211 GLU 213 -1.30359 -205 LEU 211 ILE 214 -0.68837 -206 MET 212 ILE 214 -1.27542 -207 MET 212 ALA 215 -0.61973 -208 GLU 213 ALA 215 -1.07766 -Helix 1 121 135 -Helix 2 136 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 95 101 116 110 - helix 122 136 - helix 137 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.354591616814929 1 - roznica 0.354429470956778 1 - roznica 0.354277806480318 1 - roznica 0.354136393057873 1 - roznica 0.354005014456700 1 - roznica 0.353883471067266 1 - roznica 0.353771582214095 1 - roznica 0.353669188192179 1 - roznica 0.353576151970183 1 -Velocities reset to random values, time 6.00 -Momenta zeroed out, time 6.00 - roznica 0.353501607482644 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 ASP 44 GLN 46 - 94 ASP 44 PRO 77 - 95 ASP 44 ALA 78 - 96 ASP 44 PRO 79 - 97 ASN 45 SER 47 - 98 ASN 45 PRO 77 - 99 GLN 46 ALA 48 -100 SER 47 ASP 73 -101 SER 47 GLY 74 -102 ALA 48 ASN 71 -103 ALA 48 LEU 72 -104 ALA 48 ASP 73 -105 ALA 48 THR 223 -106 VAL 49 PHE 70 -107 VAL 49 ASN 71 -108 VAL 49 LEU 222 -109 VAL 49 THR 223 -110 SER 50 GLN 69 -111 SER 50 PHE 70 -112 SER 50 ASN 71 -113 ILE 51 GLY 68 -114 ILE 51 GLN 69 -115 ILE 51 PHE 70 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 SER 106 -180 LYS 102 GLY 107 -181 LYS 102 LYS 108 -182 ASP 103 ASN 105 -183 ASP 103 SER 106 -184 LYS 104 SER 106 -185 ASN 105 GLY 107 -186 ILE 114 ALA 116 -187 LYS 115 SER 117 -188 ALA 116 SER 118 -189 LEU 120 GLU 122 -190 LEU 120 ASP 123 -191 LEU 120 GLU 124 -192 ASN 121 ASP 123 -193 ASN 121 GLU 124 -194 ASN 121 ILE 125 -195 GLU 122 GLU 124 -196 GLU 122 ILE 125 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 LYS 194 ALA 196 -348 LYS 194 ILE 197 -349 LYS 194 GLU 198 -350 ALA 195 ILE 197 -351 ALA 195 GLU 198 -352 ALA 195 ALA 199 -353 ALA 196 GLU 198 -354 ALA 196 ALA 199 -355 ALA 196 LYS 200 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 MET 201 GLU 203 -365 MET 201 LEU 204 -366 MET 201 ALA 205 -367 GLN 202 LEU 204 -368 GLN 202 ALA 205 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -210.557396686993 - VDW energy between peptide-group centers: -395.210520447350 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.55206 - 2 VAL 7 ASN 28 -0.57529 - 3 VAL 7 THR 29 -0.58187 - 4 PRO 9 LYS 27 -0.39469 - 5 LEU 10 ALA 26 -0.43632 - 6 LEU 10 GLN 55 -0.49680 - 7 LEU 10 GLY 56 -0.30574 - 8 SER 11 ILE 25 -0.75858 - 9 SER 11 GLN 55 -0.90855 - 10 LEU 12 THR 23 -0.49078 - 11 LEU 12 LEU 24 -0.39844 - 12 LEU 12 LEU 54 -0.68984 - 13 GLY 13 MET 21 -0.31182 - 14 GLY 13 THR 22 -0.40547 - 15 GLY 13 VAL 53 -0.58738 - 16 ILE 14 MET 21 -0.41658 - 17 GLU 15 GLY 19 -0.46515 - 18 GLU 15 VAL 20 -0.83704 - 19 THR 16 GLY 18 -1.23920 - 20 THR 16 LEU 221 -0.31943 - 21 GLY 19 ARG 60 -0.66266 - 22 VAL 20 LYS 59 -0.43096 - 23 VAL 20 ARG 60 -0.58784 - 24 ALA 26 ASN 28 -0.50534 - 25 PRO 32 ILE 91 -0.38941 - 26 THR 33 ASP 90 -0.48263 - 27 LYS 34 THR 88 -0.33195 - 28 LYS 34 PHE 89 -0.47780 - 29 HIS 35 THR 88 -0.46717 - 30 SER 36 VAL 87 -0.39909 - 31 PHE 39 ARG 219 -0.79179 - 32 SER 40 LEU 220 -0.32198 - 33 THR 41 LEU 220 -0.32432 - 34 GLU 43 ASN 45 -0.79735 - 35 GLU 43 PRO 79 -0.45274 - 36 SER 47 ASP 73 -0.35332 - 37 SER 47 GLY 74 -0.36682 - 38 ALA 48 LEU 72 -0.44041 - 39 VAL 49 THR 223 -0.78511 - 40 SER 50 PHE 70 -0.76522 - 41 ILE 51 GLN 69 -0.95944 - 42 HIS 52 GLY 68 -0.59996 - 43 VAL 53 SER 66 -0.83279 - 44 LEU 54 ASN 64 -0.32481 - 45 LEU 54 LYS 65 -0.54025 - 46 GLN 55 ASN 64 -0.31297 - 47 ARG 60 ALA 62 -0.93269 - 48 ALA 61 ASP 63 -0.85209 - 49 ILE 85 ALA 101 -0.48912 - 50 ILE 85 LYS 102 -0.30349 - 51 GLU 86 ALA 101 -0.31553 - 52 PHE 89 HIS 98 -0.42439 - 53 ASP 90 LEU 97 -0.66305 - 54 ILE 91 GLY 95 -0.46802 - 55 ILE 91 ILE 96 -0.43280 - 56 ASP 92 ASP 94 -0.87015 - 57 GLY 95 LYS 115 -0.30249 - 58 ILE 96 ILE 114 -0.33820 - 59 LEU 97 THR 113 -0.55295 - 60 HIS 98 ILE 112 -0.58352 - 61 VAL 99 LYS 111 -0.44942 - 62 SER 100 GLU 109 -0.36972 - 63 SER 100 GLN 110 -0.49642 - 64 ALA 101 LYS 108 -0.31791 - 65 LYS 102 GLY 107 -0.50138 - 66 ASP 103 ASN 105 -0.69798 - 67 LYS 115 SER 117 -0.88760 - 68 LEU 120 GLU 124 -0.41240 - 69 ASN 121 ASP 123 -0.99378 - 70 ASN 121 GLU 124 -0.51245 - 71 GLU 122 GLU 124 -1.18742 - 72 GLU 122 ILE 125 -0.52267 - 73 ASP 123 ILE 125 -1.24778 - 74 ASP 123 GLN 126 -0.54946 - 75 GLU 124 GLN 126 -1.65543 - 76 GLU 124 LYS 127 -0.68957 - 77 ILE 125 LYS 127 -1.34785 - 78 ILE 125 MET 128 -0.39635 - 79 GLN 126 MET 128 -1.07744 - 80 GLN 126 VAL 129 -0.57743 - 81 LYS 127 VAL 129 -1.44731 - 82 LYS 127 ARG 130 -0.48052 - 83 MET 128 ARG 130 -0.75266 - 84 MET 128 ASP 131 -0.41009 - 85 VAL 129 ASP 131 -1.02941 - 86 VAL 129 ALA 132 -0.30707 - 87 ARG 130 ALA 132 -0.66092 - 88 ARG 130 GLU 133 -0.33794 - 89 ASP 131 GLU 133 -1.44214 - 90 ASP 131 ALA 134 -0.43204 - 91 ALA 132 ALA 134 -0.85292 - 92 ALA 132 ASN 135 -0.46692 - 93 GLU 133 ASN 135 -1.09495 - 94 ASN 135 GLU 137 -1.41673 - 95 ASN 135 ALA 138 -0.55816 - 96 ALA 136 ALA 138 -1.07773 - 97 ALA 136 ASP 139 -0.51774 - 98 GLU 137 ASP 139 -1.48635 - 99 GLU 137 ARG 140 -0.57393 -100 ALA 138 ARG 140 -1.32321 -101 ALA 138 LYS 141 -0.60700 -102 ASP 139 LYS 141 -1.22727 -103 ASP 139 PHE 142 -0.47823 -104 ARG 140 PHE 142 -0.86564 -105 ARG 140 GLU 143 -0.50862 -106 LYS 141 GLU 143 -1.49554 -107 LYS 141 GLU 144 -0.40892 -108 PHE 142 GLU 144 -0.83714 -109 PHE 142 LEU 145 -0.36194 -110 GLU 143 LEU 145 -1.24227 -111 GLU 143 VAL 146 -0.37926 -112 GLU 144 VAL 146 -0.79049 -113 GLU 144 GLN 147 -0.34361 -114 LEU 145 GLN 147 -1.00718 -115 LEU 145 THR 148 -0.40569 -116 VAL 146 THR 148 -0.78999 -117 VAL 146 ARG 149 -0.49285 -118 GLN 147 ARG 149 -1.25386 -119 GLN 147 ASN 150 -0.45405 -120 THR 148 ASN 150 -0.89410 -121 THR 148 GLN 151 -0.34163 -122 ARG 149 GLN 151 -1.32209 -123 ARG 149 GLY 152 -0.44482 -124 ASN 150 GLY 152 -1.03532 -125 ASN 150 ASP 153 -0.36182 -126 GLN 151 ASP 153 -1.18567 -127 GLN 151 HIS 154 -0.57168 -128 GLY 152 HIS 154 -1.74113 -129 GLY 152 LEU 155 -0.76003 -130 ASP 153 LEU 155 -1.31176 -131 ASP 153 LEU 156 -0.57798 -132 HIS 154 LEU 156 -1.09203 -133 HIS 154 HIS 157 -0.57331 -134 LEU 155 HIS 157 -1.03949 -135 LEU 155 SER 158 -0.50980 -136 LEU 156 SER 158 -0.91147 -137 LEU 156 THR 159 -0.48118 -138 HIS 157 THR 159 -0.96369 -139 SER 158 ARG 160 -0.60645 -140 SER 158 LYS 161 -0.39720 -141 THR 159 LYS 161 -1.26517 -142 THR 159 GLN 162 -0.33046 -143 ARG 160 GLN 162 -0.55615 -144 LYS 161 VAL 163 -1.25247 -145 LYS 161 GLU 164 -0.43603 -146 GLN 162 GLU 164 -1.01979 -147 GLN 162 GLU 165 -0.41375 -148 VAL 163 GLU 165 -1.31494 -149 VAL 163 ALA 166 -0.45688 -150 GLU 164 ALA 166 -1.07064 -151 ALA 166 ASP 168 -0.98003 -152 ALA 166 LYS 169 -0.48609 -153 GLY 167 LYS 169 -0.69068 -154 PRO 171 ASP 173 -1.20491 -155 PRO 171 ASP 174 -0.62797 -156 ALA 172 ASP 174 -1.36287 -157 ALA 172 LYS 175 -0.46618 -158 ASP 173 LYS 175 -0.87065 -159 ASP 174 THR 176 -0.78492 -160 ASP 174 ALA 177 -0.32635 -161 LYS 175 ALA 177 -0.90571 -162 LYS 175 ILE 178 -0.42295 -163 THR 176 ILE 178 -1.01611 -164 THR 176 GLU 179 -0.38519 -165 ALA 177 GLU 179 -0.93842 -166 ALA 177 SER 180 -0.49372 -167 ILE 178 SER 180 -1.30072 -168 ILE 178 ALA 181 -0.60180 -169 GLU 179 ALA 181 -1.09039 -170 GLU 179 LEU 182 -0.44339 -171 SER 180 LEU 182 -1.03917 -172 SER 180 THR 183 -0.44700 -173 ALA 181 THR 183 -1.14357 -174 ALA 181 ALA 184 -0.50578 -175 LEU 182 ALA 184 -1.17726 -176 LEU 182 LEU 185 -0.50569 -177 THR 183 LEU 185 -1.15862 -178 THR 183 GLU 186 -0.44554 -179 ALA 184 GLU 186 -1.13826 -180 ALA 184 THR 187 -0.58838 -181 LEU 185 THR 187 -1.41008 -182 LEU 185 ALA 188 -0.59952 -183 GLU 186 ALA 188 -1.15035 -184 GLU 186 LEU 189 -0.36720 -185 THR 187 LEU 189 -1.04210 -186 ALA 188 LYS 190 -0.69091 -187 ASP 193 ALA 195 -1.05127 -188 ASP 193 ALA 196 -0.41674 -189 LYS 194 ALA 196 -1.17475 -190 LYS 194 ILE 197 -0.57286 -191 ALA 195 ILE 197 -1.32754 -192 ALA 195 GLU 198 -0.78794 -193 ALA 196 GLU 198 -1.36452 -194 ALA 196 ALA 199 -0.46312 -195 ILE 197 ALA 199 -0.88102 -196 ILE 197 LYS 200 -0.45698 -197 GLU 198 LYS 200 -1.15092 -198 GLU 198 MET 201 -0.39032 -199 ALA 199 MET 201 -0.86516 -200 ALA 199 GLN 202 -0.40032 -201 LYS 200 GLN 202 -1.61058 -202 LYS 200 GLU 203 -0.54497 -203 MET 201 GLU 203 -1.22307 -204 MET 201 LEU 204 -0.55725 -205 GLN 202 LEU 204 -1.62729 -206 GLN 202 ALA 205 -0.74335 -207 GLU 203 ALA 205 -1.32931 -208 GLU 203 GLN 206 -0.37893 -209 LEU 204 GLN 206 -0.91205 -210 LEU 204 VAL 207 -0.35213 -211 ALA 205 VAL 207 -0.64627 -212 SER 208 LYS 210 -0.94990 -213 SER 208 LEU 211 -0.40887 -214 GLN 209 LEU 211 -0.89773 -215 GLN 209 MET 212 -0.36296 -216 LYS 210 MET 212 -1.13523 -217 LYS 210 GLU 213 -0.47105 -218 LEU 211 GLU 213 -1.31018 -219 LEU 211 ILE 214 -0.69448 -220 MET 212 ILE 214 -1.27761 -221 MET 212 ALA 215 -0.62263 -222 GLU 213 ALA 215 -1.08090 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.55206 - 2 VAL 7 THR 29 -0.58187 - 3 PRO 9 LYS 27 -0.39469 - 4 LEU 10 ALA 26 -0.43632 - 5 LEU 10 GLY 56 -0.30574 - 6 SER 11 ILE 25 -0.75858 - 7 SER 11 GLN 55 -0.90855 - 8 LEU 12 THR 23 -0.49078 - 9 LEU 12 LEU 54 -0.68984 - 10 GLY 13 THR 22 -0.40547 - 11 GLY 13 VAL 53 -0.58738 - 12 ILE 14 MET 21 -0.41658 - 13 GLU 15 VAL 20 -0.83704 - 14 THR 16 GLY 18 -1.23920 - 15 THR 16 LEU 221 -0.31943 - 16 GLY 19 ARG 60 -0.66266 - 17 VAL 20 LYS 59 -0.43096 - 18 ALA 26 ASN 28 -0.50534 - 19 PRO 32 ILE 91 -0.38941 - 20 THR 33 ASP 90 -0.48263 - 21 LYS 34 PHE 89 -0.47780 - 22 HIS 35 THR 88 -0.46717 - 23 SER 36 VAL 87 -0.39909 - 24 PHE 39 ARG 219 -0.79179 - 25 THR 41 LEU 220 -0.32432 - 26 GLU 43 ASN 45 -0.79735 - 27 GLU 43 PRO 79 -0.45274 - 28 SER 47 GLY 74 -0.36682 - 29 ALA 48 LEU 72 -0.44041 - 30 VAL 49 THR 223 -0.78511 - 31 SER 50 PHE 70 -0.76522 - 32 ILE 51 GLN 69 -0.95944 - 33 HIS 52 GLY 68 -0.59996 - 34 VAL 53 SER 66 -0.83279 - 35 LEU 54 LYS 65 -0.54025 - 36 GLN 55 ASN 64 -0.31297 - 37 ARG 60 ALA 62 -0.93269 - 38 ALA 61 ASP 63 -0.85209 - 39 ILE 85 ALA 101 -0.48912 - 40 PHE 89 HIS 98 -0.42439 - 41 ASP 90 LEU 97 -0.66305 - 42 ILE 91 GLY 95 -0.46802 - 43 ASP 92 ASP 94 -0.87015 - 44 GLY 95 LYS 115 -0.30249 - 45 ILE 96 ILE 114 -0.33820 - 46 LEU 97 THR 113 -0.55295 - 47 HIS 98 ILE 112 -0.58352 - 48 VAL 99 LYS 111 -0.44942 - 49 SER 100 GLN 110 -0.49642 - 50 ALA 101 LYS 108 -0.31791 - 51 LYS 102 GLY 107 -0.50138 - 52 ASP 103 ASN 105 -0.69798 - 53 LYS 115 SER 117 -0.88760 - 54 LEU 120 GLU 124 -0.41240 - 55 ASN 121 ASP 123 -0.99378 - 56 ASN 121 GLU 124 -0.51245 - 57 GLU 122 GLU 124 -1.18742 - 58 GLU 122 ILE 125 -0.52267 - 59 ASP 123 ILE 125 -1.24778 - 60 ASP 123 GLN 126 -0.54946 - 61 GLU 124 GLN 126 -1.65543 - 62 GLU 124 LYS 127 -0.68957 - 63 ILE 125 LYS 127 -1.34785 - 64 ILE 125 MET 128 -0.39635 - 65 GLN 126 MET 128 -1.07744 - 66 GLN 126 VAL 129 -0.57743 - 67 LYS 127 VAL 129 -1.44731 - 68 LYS 127 ARG 130 -0.48052 - 69 MET 128 ARG 130 -0.75266 - 70 MET 128 ASP 131 -0.41009 - 71 VAL 129 ASP 131 -1.02941 - 72 VAL 129 ALA 132 -0.30707 - 73 ARG 130 ALA 132 -0.66092 - 74 ARG 130 GLU 133 -0.33794 - 75 ASP 131 GLU 133 -1.44214 - 76 ASP 131 ALA 134 -0.43204 - 77 ALA 132 ALA 134 -0.85292 - 78 ALA 132 ASN 135 -0.46692 - 79 GLU 133 ASN 135 -1.09495 - 80 ASN 135 GLU 137 -1.41673 - 81 ASN 135 ALA 138 -0.55816 - 82 ALA 136 ALA 138 -1.07773 - 83 ALA 136 ASP 139 -0.51774 - 84 GLU 137 ASP 139 -1.48635 - 85 GLU 137 ARG 140 -0.57393 - 86 ALA 138 ARG 140 -1.32321 - 87 ALA 138 LYS 141 -0.60700 - 88 ASP 139 LYS 141 -1.22727 - 89 ASP 139 PHE 142 -0.47823 - 90 ARG 140 PHE 142 -0.86564 - 91 ARG 140 GLU 143 -0.50862 - 92 LYS 141 GLU 143 -1.49554 - 93 LYS 141 GLU 144 -0.40892 - 94 PHE 142 GLU 144 -0.83714 - 95 PHE 142 LEU 145 -0.36194 - 96 GLU 143 LEU 145 -1.24227 - 97 GLU 143 VAL 146 -0.37926 - 98 GLU 144 VAL 146 -0.79049 - 99 GLU 144 GLN 147 -0.34361 -100 LEU 145 GLN 147 -1.00718 -101 LEU 145 THR 148 -0.40569 -102 VAL 146 THR 148 -0.78999 -103 VAL 146 ARG 149 -0.49285 -104 GLN 147 ARG 149 -1.25386 -105 GLN 147 ASN 150 -0.45405 -106 THR 148 ASN 150 -0.89410 -107 THR 148 GLN 151 -0.34163 -108 ARG 149 GLN 151 -1.32209 -109 ARG 149 GLY 152 -0.44482 -110 ASN 150 GLY 152 -1.03532 -111 ASN 150 ASP 153 -0.36182 -112 GLN 151 ASP 153 -1.18567 -113 GLN 151 HIS 154 -0.57168 -114 GLY 152 HIS 154 -1.74113 -115 GLY 152 LEU 155 -0.76003 -116 ASP 153 LEU 155 -1.31176 -117 ASP 153 LEU 156 -0.57798 -118 HIS 154 LEU 156 -1.09203 -119 HIS 154 HIS 157 -0.57331 -120 LEU 155 HIS 157 -1.03949 -121 LEU 155 SER 158 -0.50980 -122 LEU 156 SER 158 -0.91147 -123 LEU 156 THR 159 -0.48118 -124 HIS 157 THR 159 -0.96369 -125 SER 158 ARG 160 -0.60645 -126 SER 158 LYS 161 -0.39720 -127 THR 159 LYS 161 -1.26517 -128 THR 159 GLN 162 -0.33046 -129 ARG 160 GLN 162 -0.55615 -130 LYS 161 VAL 163 -1.25247 -131 LYS 161 GLU 164 -0.43603 -132 GLN 162 GLU 164 -1.01979 -133 GLN 162 GLU 165 -0.41375 -134 VAL 163 GLU 165 -1.31494 -135 VAL 163 ALA 166 -0.45688 -136 GLU 164 ALA 166 -1.07064 -137 ALA 166 ASP 168 -0.98003 -138 ALA 166 LYS 169 -0.48609 -139 GLY 167 LYS 169 -0.69068 -140 PRO 171 ASP 173 -1.20491 -141 PRO 171 ASP 174 -0.62797 -142 ALA 172 ASP 174 -1.36287 -143 ALA 172 LYS 175 -0.46618 -144 ASP 173 LYS 175 -0.87065 -145 ASP 174 THR 176 -0.78492 -146 ASP 174 ALA 177 -0.32635 -147 LYS 175 ALA 177 -0.90571 -148 LYS 175 ILE 178 -0.42295 -149 THR 176 ILE 178 -1.01611 -150 THR 176 GLU 179 -0.38519 -151 ALA 177 GLU 179 -0.93842 -152 ALA 177 SER 180 -0.49372 -153 ILE 178 SER 180 -1.30072 -154 ILE 178 ALA 181 -0.60180 -155 GLU 179 ALA 181 -1.09039 -156 GLU 179 LEU 182 -0.44339 -157 SER 180 LEU 182 -1.03917 -158 SER 180 THR 183 -0.44700 -159 ALA 181 THR 183 -1.14357 -160 ALA 181 ALA 184 -0.50578 -161 LEU 182 ALA 184 -1.17726 -162 LEU 182 LEU 185 -0.50569 -163 THR 183 LEU 185 -1.15862 -164 THR 183 GLU 186 -0.44554 -165 ALA 184 GLU 186 -1.13826 -166 ALA 184 THR 187 -0.58838 -167 LEU 185 THR 187 -1.41008 -168 LEU 185 ALA 188 -0.59952 -169 GLU 186 ALA 188 -1.15035 -170 GLU 186 LEU 189 -0.36720 -171 THR 187 LEU 189 -1.04210 -172 ALA 188 LYS 190 -0.69091 -173 ASP 193 ALA 195 -1.05127 -174 ASP 193 ALA 196 -0.41674 -175 LYS 194 ALA 196 -1.17475 -176 LYS 194 ILE 197 -0.57286 -177 ALA 195 ILE 197 -1.32754 -178 ALA 195 GLU 198 -0.78794 -179 ALA 196 GLU 198 -1.36452 -180 ALA 196 ALA 199 -0.46312 -181 ILE 197 ALA 199 -0.88102 -182 ILE 197 LYS 200 -0.45698 -183 GLU 198 LYS 200 -1.15092 -184 GLU 198 MET 201 -0.39032 -185 ALA 199 MET 201 -0.86516 -186 ALA 199 GLN 202 -0.40032 -187 LYS 200 GLN 202 -1.61058 -188 LYS 200 GLU 203 -0.54497 -189 MET 201 GLU 203 -1.22307 -190 MET 201 LEU 204 -0.55725 -191 GLN 202 LEU 204 -1.62729 -192 GLN 202 ALA 205 -0.74335 -193 GLU 203 ALA 205 -1.32931 -194 GLU 203 GLN 206 -0.37893 -195 LEU 204 GLN 206 -0.91205 -196 LEU 204 VAL 207 -0.35213 -197 ALA 205 VAL 207 -0.64627 -198 SER 208 LYS 210 -0.94990 -199 SER 208 LEU 211 -0.40887 -200 GLN 209 LEU 211 -0.89773 -201 GLN 209 MET 212 -0.36296 -202 LYS 210 MET 212 -1.13523 -203 LYS 210 GLU 213 -0.47105 -204 LEU 211 GLU 213 -1.31018 -205 LEU 211 ILE 214 -0.69448 -206 MET 212 ILE 214 -1.27761 -207 MET 212 ALA 215 -0.62263 -208 GLU 213 ALA 215 -1.08090 -Helix 1 121 135 -Helix 2 136 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 95 101 116 110 - helix 122 136 - helix 137 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.353519063825975 1 - roznica 0.353545117303828 1 - roznica 0.353579823071480 1 - roznica 0.353623253014947 1 - roznica 0.353675493845378 1 - roznica 0.353736645271160 1 - roznica 0.353806818225776 1 - roznica 0.353886133107360 1 - roznica 0.353974717950535 1 - roznica 0.354072706509334 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 ASP 44 GLN 46 - 94 ASP 44 PRO 77 - 95 ASP 44 ALA 78 - 96 ASP 44 PRO 79 - 97 ASN 45 SER 47 - 98 ASN 45 PRO 77 - 99 GLN 46 ALA 48 -100 SER 47 ASP 73 -101 SER 47 GLY 74 -102 ALA 48 ASN 71 -103 ALA 48 LEU 72 -104 ALA 48 ASP 73 -105 ALA 48 THR 223 -106 VAL 49 PHE 70 -107 VAL 49 ASN 71 -108 VAL 49 LEU 222 -109 VAL 49 THR 223 -110 SER 50 GLN 69 -111 SER 50 PHE 70 -112 SER 50 ASN 71 -113 ILE 51 GLY 68 -114 ILE 51 GLN 69 -115 ILE 51 PHE 70 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 SER 106 -180 LYS 102 GLY 107 -181 LYS 102 LYS 108 -182 ASP 103 ASN 105 -183 ASP 103 SER 106 -184 LYS 104 SER 106 -185 ASN 105 GLY 107 -186 ILE 114 ALA 116 -187 LYS 115 SER 117 -188 ALA 116 SER 118 -189 LEU 120 GLU 122 -190 LEU 120 ASP 123 -191 LEU 120 GLU 124 -192 ASN 121 ASP 123 -193 ASN 121 GLU 124 -194 ASN 121 ILE 125 -195 GLU 122 GLU 124 -196 GLU 122 ILE 125 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 LYS 194 ALA 196 -348 LYS 194 ILE 197 -349 LYS 194 GLU 198 -350 ALA 195 ILE 197 -351 ALA 195 GLU 198 -352 ALA 195 ALA 199 -353 ALA 196 GLU 198 -354 ALA 196 ALA 199 -355 ALA 196 LYS 200 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 MET 201 GLU 203 -365 MET 201 LEU 204 -366 MET 201 ALA 205 -367 GLN 202 LEU 204 -368 GLN 202 ALA 205 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -210.680432696216 - VDW energy between peptide-group centers: -394.900677640754 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.55005 - 2 VAL 7 ASN 28 -0.57672 - 3 VAL 7 THR 29 -0.58611 - 4 PRO 9 LYS 27 -0.39203 - 5 LEU 10 ALA 26 -0.43285 - 6 LEU 10 GLN 55 -0.50059 - 7 LEU 10 GLY 56 -0.30590 - 8 SER 11 ILE 25 -0.75690 - 9 SER 11 GLN 55 -0.90220 - 10 LEU 12 THR 23 -0.49165 - 11 LEU 12 LEU 24 -0.39909 - 12 LEU 12 LEU 54 -0.68919 - 13 GLY 13 MET 21 -0.31182 - 14 GLY 13 THR 22 -0.40441 - 15 GLY 13 VAL 53 -0.58460 - 16 ILE 14 MET 21 -0.41608 - 17 GLU 15 GLY 19 -0.46605 - 18 GLU 15 VAL 20 -0.83857 - 19 THR 16 GLY 18 -1.25085 - 20 THR 16 LEU 221 -0.31662 - 21 GLY 19 ARG 60 -0.66170 - 22 VAL 20 LYS 59 -0.43248 - 23 VAL 20 ARG 60 -0.59150 - 24 ALA 26 ASN 28 -0.50475 - 25 PRO 32 ILE 91 -0.38758 - 26 THR 33 ASP 90 -0.48150 - 27 LYS 34 THR 88 -0.33064 - 28 LYS 34 PHE 89 -0.47472 - 29 HIS 35 THR 88 -0.46557 - 30 SER 36 VAL 87 -0.39891 - 31 PHE 39 ARG 219 -0.78887 - 32 SER 40 LEU 220 -0.32221 - 33 THR 41 LEU 220 -0.32294 - 34 GLU 43 ASN 45 -0.79476 - 35 GLU 43 PRO 79 -0.45918 - 36 SER 47 ASP 73 -0.35111 - 37 SER 47 GLY 74 -0.36666 - 38 ALA 48 LEU 72 -0.44363 - 39 VAL 49 THR 223 -0.79135 - 40 SER 50 PHE 70 -0.76764 - 41 ILE 51 GLN 69 -0.97042 - 42 HIS 52 GLY 68 -0.60700 - 43 VAL 53 SER 66 -0.84112 - 44 LEU 54 ASN 64 -0.32319 - 45 LEU 54 LYS 65 -0.54123 - 46 GLN 55 ASN 64 -0.31218 - 47 ARG 60 ALA 62 -0.92905 - 48 ALA 61 ASP 63 -0.86239 - 49 ILE 85 ALA 101 -0.48690 - 50 ILE 85 LYS 102 -0.30255 - 51 GLU 86 ALA 101 -0.31761 - 52 PHE 89 HIS 98 -0.42298 - 53 ASP 90 LEU 97 -0.65681 - 54 ILE 91 GLY 95 -0.46440 - 55 ILE 91 ILE 96 -0.43428 - 56 ASP 92 ASP 94 -0.86725 - 57 GLY 95 LYS 115 -0.30229 - 58 ILE 96 ILE 114 -0.33861 - 59 LEU 97 THR 113 -0.55901 - 60 HIS 98 ILE 112 -0.58504 - 61 VAL 99 LYS 111 -0.45133 - 62 SER 100 GLU 109 -0.37179 - 63 SER 100 GLN 110 -0.50272 - 64 ALA 101 LYS 108 -0.31713 - 65 LYS 102 GLY 107 -0.50026 - 66 ASP 103 ASN 105 -0.69737 - 67 LYS 115 SER 117 -0.89324 - 68 LEU 120 GLU 124 -0.41319 - 69 ASN 121 ASP 123 -1.00380 - 70 ASN 121 GLU 124 -0.51817 - 71 GLU 122 GLU 124 -1.20290 - 72 GLU 122 ILE 125 -0.52548 - 73 ASP 123 ILE 125 -1.24331 - 74 ASP 123 GLN 126 -0.54939 - 75 GLU 124 GLN 126 -1.66397 - 76 GLU 124 LYS 127 -0.69111 - 77 ILE 125 LYS 127 -1.35018 - 78 ILE 125 MET 128 -0.39466 - 79 GLN 126 MET 128 -1.07090 - 80 GLN 126 VAL 129 -0.57844 - 81 LYS 127 VAL 129 -1.46050 - 82 LYS 127 ARG 130 -0.48189 - 83 MET 128 ARG 130 -0.75226 - 84 MET 128 ASP 131 -0.40808 - 85 VAL 129 ASP 131 -1.02655 - 86 VAL 129 ALA 132 -0.30365 - 87 ARG 130 ALA 132 -0.65364 - 88 ARG 130 GLU 133 -0.33539 - 89 ASP 131 GLU 133 -1.44247 - 90 ASP 131 ALA 134 -0.43640 - 91 ALA 132 ALA 134 -0.86861 - 92 ALA 132 ASN 135 -0.47335 - 93 GLU 133 ASN 135 -1.09773 - 94 ASN 135 GLU 137 -1.42900 - 95 ASN 135 ALA 138 -0.55640 - 96 ALA 136 ALA 138 -1.06316 - 97 ALA 136 ASP 139 -0.51225 - 98 GLU 137 ASP 139 -1.49439 - 99 GLU 137 ARG 140 -0.57060 -100 ALA 138 ARG 140 -1.31429 -101 ALA 138 LYS 141 -0.60447 -102 ASP 139 LYS 141 -1.22885 -103 ASP 139 PHE 142 -0.47636 -104 ARG 140 PHE 142 -0.85986 -105 ARG 140 GLU 143 -0.51062 -106 LYS 141 GLU 143 -1.51880 -107 LYS 141 GLU 144 -0.41002 -108 PHE 142 GLU 144 -0.83042 -109 PHE 142 LEU 145 -0.36346 -110 GLU 143 LEU 145 -1.25606 -111 GLU 143 VAL 146 -0.37930 -112 GLU 144 VAL 146 -0.78717 -113 GLU 144 GLN 147 -0.34557 -114 LEU 145 GLN 147 -1.00908 -115 LEU 145 THR 148 -0.40093 -116 VAL 146 THR 148 -0.78330 -117 VAL 146 ARG 149 -0.48912 -118 GLN 147 ARG 149 -1.24867 -119 GLN 147 ASN 150 -0.45490 -120 THR 148 ASN 150 -0.90829 -121 THR 148 GLN 151 -0.34113 -122 ARG 149 GLN 151 -1.33467 -123 ARG 149 GLY 152 -0.44541 -124 ASN 150 GLY 152 -1.02555 -125 ASN 150 ASP 153 -0.35890 -126 GLN 151 ASP 153 -1.18772 -127 GLN 151 HIS 154 -0.57387 -128 GLY 152 HIS 154 -1.74005 -129 GLY 152 LEU 155 -0.76898 -130 ASP 153 LEU 155 -1.32178 -131 ASP 153 LEU 156 -0.58392 -132 HIS 154 LEU 156 -1.09255 -133 HIS 154 HIS 157 -0.57329 -134 LEU 155 HIS 157 -1.03238 -135 LEU 155 SER 158 -0.50181 -136 LEU 156 SER 158 -0.89940 -137 LEU 156 THR 159 -0.47599 -138 HIS 157 THR 159 -0.95507 -139 SER 158 ARG 160 -0.60793 -140 SER 158 LYS 161 -0.40184 -141 THR 159 LYS 161 -1.28643 -142 THR 159 GLN 162 -0.33465 -143 ARG 160 GLN 162 -0.55490 -144 LYS 161 VAL 163 -1.25310 -145 LYS 161 GLU 164 -0.43463 -146 GLN 162 GLU 164 -1.01507 -147 GLN 162 GLU 165 -0.41213 -148 VAL 163 GLU 165 -1.30817 -149 VAL 163 ALA 166 -0.45128 -150 GLU 164 ALA 166 -1.07320 -151 ALA 166 ASP 168 -0.99117 -152 ALA 166 LYS 169 -0.48877 -153 GLY 167 LYS 169 -0.68983 -154 PRO 171 ASP 173 -1.20483 -155 PRO 171 ASP 174 -0.62852 -156 ALA 172 ASP 174 -1.36954 -157 ALA 172 LYS 175 -0.46804 -158 ASP 173 LYS 175 -0.86922 -159 ASP 174 THR 176 -0.78848 -160 ASP 174 ALA 177 -0.32787 -161 LYS 175 ALA 177 -0.90367 -162 LYS 175 ILE 178 -0.42460 -163 THR 176 ILE 178 -1.02113 -164 THR 176 GLU 179 -0.38240 -165 ALA 177 GLU 179 -0.92474 -166 ALA 177 SER 180 -0.48965 -167 ILE 178 SER 180 -1.30402 -168 ILE 178 ALA 181 -0.59809 -169 GLU 179 ALA 181 -1.08275 -170 GLU 179 LEU 182 -0.44618 -171 SER 180 LEU 182 -1.05019 -172 SER 180 THR 183 -0.44628 -173 ALA 181 THR 183 -1.13146 -174 ALA 181 ALA 184 -0.50194 -175 LEU 182 ALA 184 -1.16526 -176 LEU 182 LEU 185 -0.50283 -177 THR 183 LEU 185 -1.16083 -178 THR 183 GLU 186 -0.44411 -179 ALA 184 GLU 186 -1.13288 -180 ALA 184 THR 187 -0.58915 -181 LEU 185 THR 187 -1.40546 -182 LEU 185 ALA 188 -0.59492 -183 GLU 186 ALA 188 -1.14635 -184 GLU 186 LEU 189 -0.36790 -185 THR 187 LEU 189 -1.04207 -186 ALA 188 LYS 190 -0.69630 -187 ASP 193 ALA 195 -1.04031 -188 ASP 193 ALA 196 -0.41442 -189 LYS 194 ALA 196 -1.17646 -190 LYS 194 ILE 197 -0.57582 -191 ALA 195 ILE 197 -1.33517 -192 ALA 195 GLU 198 -0.78829 -193 ALA 196 GLU 198 -1.36034 -194 ALA 196 ALA 199 -0.46519 -195 ILE 197 ALA 199 -0.88392 -196 ILE 197 LYS 200 -0.46241 -197 GLU 198 LYS 200 -1.16775 -198 GLU 198 MET 201 -0.39493 -199 ALA 199 MET 201 -0.87325 -200 ALA 199 GLN 202 -0.39770 -201 LYS 200 GLN 202 -1.57010 -202 LYS 200 GLU 203 -0.53833 -203 MET 201 GLU 203 -1.22469 -204 MET 201 LEU 204 -0.55851 -205 GLN 202 LEU 204 -1.64749 -206 GLN 202 ALA 205 -0.75318 -207 GLU 203 ALA 205 -1.33532 -208 GLU 203 GLN 206 -0.37964 -209 LEU 204 GLN 206 -0.91117 -210 LEU 204 VAL 207 -0.35136 -211 ALA 205 VAL 207 -0.64644 -212 SER 208 LYS 210 -0.94457 -213 SER 208 LEU 211 -0.40614 -214 GLN 209 LEU 211 -0.89940 -215 GLN 209 MET 212 -0.36404 -216 LYS 210 MET 212 -1.13661 -217 LYS 210 GLU 213 -0.47605 -218 LEU 211 GLU 213 -1.32444 -219 LEU 211 ILE 214 -0.69715 -220 MET 212 ILE 214 -1.28065 -221 MET 212 ALA 215 -0.62309 -222 GLU 213 ALA 215 -1.07576 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.55005 - 2 VAL 7 THR 29 -0.58611 - 3 PRO 9 LYS 27 -0.39203 - 4 LEU 10 ALA 26 -0.43285 - 5 LEU 10 GLY 56 -0.30590 - 6 SER 11 ILE 25 -0.75690 - 7 SER 11 GLN 55 -0.90220 - 8 LEU 12 THR 23 -0.49165 - 9 LEU 12 LEU 54 -0.68919 - 10 GLY 13 THR 22 -0.40441 - 11 GLY 13 VAL 53 -0.58460 - 12 ILE 14 MET 21 -0.41608 - 13 GLU 15 VAL 20 -0.83857 - 14 THR 16 GLY 18 -1.25085 - 15 THR 16 LEU 221 -0.31662 - 16 GLY 19 ARG 60 -0.66170 - 17 VAL 20 LYS 59 -0.43248 - 18 ALA 26 ASN 28 -0.50475 - 19 PRO 32 ILE 91 -0.38758 - 20 THR 33 ASP 90 -0.48150 - 21 LYS 34 PHE 89 -0.47472 - 22 HIS 35 THR 88 -0.46557 - 23 SER 36 VAL 87 -0.39891 - 24 PHE 39 ARG 219 -0.78887 - 25 THR 41 LEU 220 -0.32294 - 26 GLU 43 ASN 45 -0.79476 - 27 GLU 43 PRO 79 -0.45918 - 28 SER 47 GLY 74 -0.36666 - 29 ALA 48 LEU 72 -0.44363 - 30 VAL 49 THR 223 -0.79135 - 31 SER 50 PHE 70 -0.76764 - 32 ILE 51 GLN 69 -0.97042 - 33 HIS 52 GLY 68 -0.60700 - 34 VAL 53 SER 66 -0.84112 - 35 LEU 54 LYS 65 -0.54123 - 36 GLN 55 ASN 64 -0.31218 - 37 ARG 60 ALA 62 -0.92905 - 38 ALA 61 ASP 63 -0.86239 - 39 ILE 85 ALA 101 -0.48690 - 40 PHE 89 HIS 98 -0.42298 - 41 ASP 90 LEU 97 -0.65681 - 42 ILE 91 GLY 95 -0.46440 - 43 ASP 92 ASP 94 -0.86725 - 44 GLY 95 LYS 115 -0.30229 - 45 ILE 96 ILE 114 -0.33861 - 46 LEU 97 THR 113 -0.55901 - 47 HIS 98 ILE 112 -0.58504 - 48 VAL 99 LYS 111 -0.45133 - 49 SER 100 GLN 110 -0.50272 - 50 ALA 101 LYS 108 -0.31713 - 51 LYS 102 GLY 107 -0.50026 - 52 ASP 103 ASN 105 -0.69737 - 53 LYS 115 SER 117 -0.89324 - 54 LEU 120 GLU 124 -0.41319 - 55 ASN 121 ASP 123 -1.00380 - 56 ASN 121 GLU 124 -0.51817 - 57 GLU 122 GLU 124 -1.20290 - 58 GLU 122 ILE 125 -0.52548 - 59 ASP 123 ILE 125 -1.24331 - 60 ASP 123 GLN 126 -0.54939 - 61 GLU 124 GLN 126 -1.66397 - 62 GLU 124 LYS 127 -0.69111 - 63 ILE 125 LYS 127 -1.35018 - 64 ILE 125 MET 128 -0.39466 - 65 GLN 126 MET 128 -1.07090 - 66 GLN 126 VAL 129 -0.57844 - 67 LYS 127 VAL 129 -1.46050 - 68 LYS 127 ARG 130 -0.48189 - 69 MET 128 ARG 130 -0.75226 - 70 MET 128 ASP 131 -0.40808 - 71 VAL 129 ASP 131 -1.02655 - 72 VAL 129 ALA 132 -0.30365 - 73 ARG 130 ALA 132 -0.65364 - 74 ARG 130 GLU 133 -0.33539 - 75 ASP 131 GLU 133 -1.44247 - 76 ASP 131 ALA 134 -0.43640 - 77 ALA 132 ALA 134 -0.86861 - 78 ALA 132 ASN 135 -0.47335 - 79 GLU 133 ASN 135 -1.09773 - 80 ASN 135 GLU 137 -1.42900 - 81 ASN 135 ALA 138 -0.55640 - 82 ALA 136 ALA 138 -1.06316 - 83 ALA 136 ASP 139 -0.51225 - 84 GLU 137 ASP 139 -1.49439 - 85 GLU 137 ARG 140 -0.57060 - 86 ALA 138 ARG 140 -1.31429 - 87 ALA 138 LYS 141 -0.60447 - 88 ASP 139 LYS 141 -1.22885 - 89 ASP 139 PHE 142 -0.47636 - 90 ARG 140 PHE 142 -0.85986 - 91 ARG 140 GLU 143 -0.51062 - 92 LYS 141 GLU 143 -1.51880 - 93 LYS 141 GLU 144 -0.41002 - 94 PHE 142 GLU 144 -0.83042 - 95 PHE 142 LEU 145 -0.36346 - 96 GLU 143 LEU 145 -1.25606 - 97 GLU 143 VAL 146 -0.37930 - 98 GLU 144 VAL 146 -0.78717 - 99 GLU 144 GLN 147 -0.34557 -100 LEU 145 GLN 147 -1.00908 -101 LEU 145 THR 148 -0.40093 -102 VAL 146 THR 148 -0.78330 -103 VAL 146 ARG 149 -0.48912 -104 GLN 147 ARG 149 -1.24867 -105 GLN 147 ASN 150 -0.45490 -106 THR 148 ASN 150 -0.90829 -107 THR 148 GLN 151 -0.34113 -108 ARG 149 GLN 151 -1.33467 -109 ARG 149 GLY 152 -0.44541 -110 ASN 150 GLY 152 -1.02555 -111 ASN 150 ASP 153 -0.35890 -112 GLN 151 ASP 153 -1.18772 -113 GLN 151 HIS 154 -0.57387 -114 GLY 152 HIS 154 -1.74005 -115 GLY 152 LEU 155 -0.76898 -116 ASP 153 LEU 155 -1.32178 -117 ASP 153 LEU 156 -0.58392 -118 HIS 154 LEU 156 -1.09255 -119 HIS 154 HIS 157 -0.57329 -120 LEU 155 HIS 157 -1.03238 -121 LEU 155 SER 158 -0.50181 -122 LEU 156 SER 158 -0.89940 -123 LEU 156 THR 159 -0.47599 -124 HIS 157 THR 159 -0.95507 -125 SER 158 ARG 160 -0.60793 -126 SER 158 LYS 161 -0.40184 -127 THR 159 LYS 161 -1.28643 -128 THR 159 GLN 162 -0.33465 -129 ARG 160 GLN 162 -0.55490 -130 LYS 161 VAL 163 -1.25310 -131 LYS 161 GLU 164 -0.43463 -132 GLN 162 GLU 164 -1.01507 -133 GLN 162 GLU 165 -0.41213 -134 VAL 163 GLU 165 -1.30817 -135 VAL 163 ALA 166 -0.45128 -136 GLU 164 ALA 166 -1.07320 -137 ALA 166 ASP 168 -0.99117 -138 ALA 166 LYS 169 -0.48877 -139 GLY 167 LYS 169 -0.68983 -140 PRO 171 ASP 173 -1.20483 -141 PRO 171 ASP 174 -0.62852 -142 ALA 172 ASP 174 -1.36954 -143 ALA 172 LYS 175 -0.46804 -144 ASP 173 LYS 175 -0.86922 -145 ASP 174 THR 176 -0.78848 -146 ASP 174 ALA 177 -0.32787 -147 LYS 175 ALA 177 -0.90367 -148 LYS 175 ILE 178 -0.42460 -149 THR 176 ILE 178 -1.02113 -150 THR 176 GLU 179 -0.38240 -151 ALA 177 GLU 179 -0.92474 -152 ALA 177 SER 180 -0.48965 -153 ILE 178 SER 180 -1.30402 -154 ILE 178 ALA 181 -0.59809 -155 GLU 179 ALA 181 -1.08275 -156 GLU 179 LEU 182 -0.44618 -157 SER 180 LEU 182 -1.05019 -158 SER 180 THR 183 -0.44628 -159 ALA 181 THR 183 -1.13146 -160 ALA 181 ALA 184 -0.50194 -161 LEU 182 ALA 184 -1.16526 -162 LEU 182 LEU 185 -0.50283 -163 THR 183 LEU 185 -1.16083 -164 THR 183 GLU 186 -0.44411 -165 ALA 184 GLU 186 -1.13288 -166 ALA 184 THR 187 -0.58915 -167 LEU 185 THR 187 -1.40546 -168 LEU 185 ALA 188 -0.59492 -169 GLU 186 ALA 188 -1.14635 -170 GLU 186 LEU 189 -0.36790 -171 THR 187 LEU 189 -1.04207 -172 ALA 188 LYS 190 -0.69630 -173 ASP 193 ALA 195 -1.04031 -174 ASP 193 ALA 196 -0.41442 -175 LYS 194 ALA 196 -1.17646 -176 LYS 194 ILE 197 -0.57582 -177 ALA 195 ILE 197 -1.33517 -178 ALA 195 GLU 198 -0.78829 -179 ALA 196 GLU 198 -1.36034 -180 ALA 196 ALA 199 -0.46519 -181 ILE 197 ALA 199 -0.88392 -182 ILE 197 LYS 200 -0.46241 -183 GLU 198 LYS 200 -1.16775 -184 GLU 198 MET 201 -0.39493 -185 ALA 199 MET 201 -0.87325 -186 ALA 199 GLN 202 -0.39770 -187 LYS 200 GLN 202 -1.57010 -188 LYS 200 GLU 203 -0.53833 -189 MET 201 GLU 203 -1.22469 -190 MET 201 LEU 204 -0.55851 -191 GLN 202 LEU 204 -1.64749 -192 GLN 202 ALA 205 -0.75318 -193 GLU 203 ALA 205 -1.33532 -194 GLU 203 GLN 206 -0.37964 -195 LEU 204 GLN 206 -0.91117 -196 LEU 204 VAL 207 -0.35136 -197 ALA 205 VAL 207 -0.64644 -198 SER 208 LYS 210 -0.94457 -199 SER 208 LEU 211 -0.40614 -200 GLN 209 LEU 211 -0.89940 -201 GLN 209 MET 212 -0.36404 -202 LYS 210 MET 212 -1.13661 -203 LYS 210 GLU 213 -0.47605 -204 LEU 211 GLU 213 -1.32444 -205 LEU 211 ILE 214 -0.69715 -206 MET 212 ILE 214 -1.28065 -207 MET 212 ALA 215 -0.62309 -208 GLU 213 ALA 215 -1.07576 -Helix 1 121 135 -Helix 2 136 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 95 101 116 110 - helix 122 136 - helix 137 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.354180238929270 1 - roznica 0.354297451375446 1 - roznica 0.354424481944013 1 - roznica 0.354561465551659 1 - roznica 0.354708531526079 1 - roznica 0.354865801166716 1 - roznica 0.355033385377819 1 - roznica 0.355211382367335 1 - roznica 0.355399875472174 1 - roznica 0.355598931141951 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 ASP 44 GLN 46 - 94 ASP 44 PRO 77 - 95 ASP 44 ALA 78 - 96 ASP 44 PRO 79 - 97 ASN 45 SER 47 - 98 ASN 45 PRO 77 - 99 GLN 46 ALA 48 -100 SER 47 ASP 73 -101 SER 47 GLY 74 -102 ALA 48 ASN 71 -103 ALA 48 LEU 72 -104 ALA 48 ASP 73 -105 ALA 48 THR 223 -106 VAL 49 PHE 70 -107 VAL 49 ASN 71 -108 VAL 49 LEU 222 -109 VAL 49 THR 223 -110 SER 50 GLN 69 -111 SER 50 PHE 70 -112 SER 50 ASN 71 -113 ILE 51 GLY 68 -114 ILE 51 GLN 69 -115 ILE 51 PHE 70 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 SER 106 -180 LYS 102 GLY 107 -181 LYS 102 LYS 108 -182 ASP 103 ASN 105 -183 ASP 103 SER 106 -184 LYS 104 SER 106 -185 ASN 105 GLY 107 -186 ILE 114 ALA 116 -187 LYS 115 SER 117 -188 ALA 116 SER 118 -189 LEU 120 GLU 122 -190 LEU 120 ASP 123 -191 LEU 120 GLU 124 -192 ASN 121 ASP 123 -193 ASN 121 GLU 124 -194 ASN 121 ILE 125 -195 GLU 122 GLU 124 -196 GLU 122 ILE 125 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 THR 183 THR 187 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -210.920698784200 - VDW energy between peptide-group centers: -394.350192531948 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.54875 - 2 VAL 7 ASN 28 -0.57621 - 3 VAL 7 THR 29 -0.59030 - 4 PRO 9 LYS 27 -0.38855 - 5 LEU 10 ALA 26 -0.43009 - 6 LEU 10 GLN 55 -0.50402 - 7 LEU 10 GLY 56 -0.30503 - 8 SER 11 ILE 25 -0.75364 - 9 SER 11 GLN 55 -0.89523 - 10 LEU 12 THR 23 -0.49253 - 11 LEU 12 LEU 24 -0.39942 - 12 LEU 12 LEU 54 -0.68927 - 13 GLY 13 MET 21 -0.31389 - 14 GLY 13 THR 22 -0.40506 - 15 GLY 13 VAL 53 -0.58006 - 16 ILE 14 MET 21 -0.41701 - 17 GLU 15 GLY 19 -0.46598 - 18 GLU 15 VAL 20 -0.83701 - 19 THR 16 GLY 18 -1.26434 - 20 THR 16 LEU 221 -0.31313 - 21 GLY 19 ARG 60 -0.66339 - 22 VAL 20 LYS 59 -0.43570 - 23 VAL 20 ARG 60 -0.59605 - 24 ALA 26 ASN 28 -0.50683 - 25 PRO 32 ILE 91 -0.38514 - 26 THR 33 ASP 90 -0.48124 - 27 LYS 34 THR 88 -0.32892 - 28 LYS 34 PHE 89 -0.47100 - 29 HIS 35 THR 88 -0.46317 - 30 SER 36 VAL 87 -0.39810 - 31 PHE 39 ARG 219 -0.78706 - 32 SER 40 LEU 220 -0.32321 - 33 THR 41 LEU 220 -0.32298 - 34 GLU 43 ASN 45 -0.78573 - 35 GLU 43 PRO 79 -0.47497 - 36 ASP 44 ALA 78 -0.30051 - 37 SER 47 ASP 73 -0.34753 - 38 SER 47 GLY 74 -0.36664 - 39 ALA 48 LEU 72 -0.44616 - 40 VAL 49 THR 223 -0.79902 - 41 SER 50 PHE 70 -0.76864 - 42 ILE 51 GLN 69 -0.97943 - 43 HIS 52 GLY 68 -0.61399 - 44 VAL 53 SER 66 -0.84871 - 45 LEU 54 ASN 64 -0.32133 - 46 LEU 54 LYS 65 -0.54265 - 47 GLN 55 ASN 64 -0.31177 - 48 ARG 60 ALA 62 -0.92678 - 49 ALA 61 ASP 63 -0.87000 - 50 ILE 85 ALA 101 -0.48162 - 51 ILE 85 LYS 102 -0.30214 - 52 GLU 86 ALA 101 -0.32074 - 53 PHE 89 HIS 98 -0.42270 - 54 ASP 90 LEU 97 -0.64972 - 55 ILE 91 GLY 95 -0.46113 - 56 ILE 91 ILE 96 -0.43622 - 57 ASP 92 ASP 94 -0.86435 - 58 GLY 95 LYS 115 -0.30136 - 59 ILE 96 ILE 114 -0.33908 - 60 LEU 97 THR 113 -0.56477 - 61 HIS 98 ILE 112 -0.58767 - 62 VAL 99 LYS 111 -0.45317 - 63 SER 100 GLU 109 -0.37342 - 64 SER 100 GLN 110 -0.51072 - 65 ALA 101 LYS 108 -0.31592 - 66 LYS 102 GLY 107 -0.49723 - 67 ASP 103 ASN 105 -0.69665 - 68 LYS 115 SER 117 -0.89546 - 69 LEU 120 GLU 124 -0.41585 - 70 ASN 121 ASP 123 -1.01977 - 71 ASN 121 GLU 124 -0.53194 - 72 GLU 122 GLU 124 -1.24281 - 73 GLU 122 ILE 125 -0.53116 - 74 ASP 123 ILE 125 -1.22861 - 75 ASP 123 GLN 126 -0.54508 - 76 GLU 124 GLN 126 -1.66200 - 77 GLU 124 LYS 127 -0.69196 - 78 ILE 125 LYS 127 -1.37209 - 79 ILE 125 MET 128 -0.39494 - 80 GLN 126 MET 128 -1.07721 - 81 GLN 126 VAL 129 -0.58380 - 82 LYS 127 VAL 129 -1.47993 - 83 LYS 127 ARG 130 -0.48251 - 84 MET 128 ARG 130 -0.74986 - 85 MET 128 ASP 131 -0.40458 - 86 VAL 129 ASP 131 -1.02733 - 87 ARG 130 ALA 132 -0.63924 - 88 ARG 130 GLU 133 -0.32965 - 89 ASP 131 GLU 133 -1.44616 - 90 ASP 131 ALA 134 -0.44131 - 91 ALA 132 ALA 134 -0.88503 - 92 ALA 132 ASN 135 -0.48546 - 93 GLU 133 ASN 135 -1.12131 - 94 ASN 135 GLU 137 -1.43360 - 95 ASN 135 ALA 138 -0.55288 - 96 ALA 136 ALA 138 -1.05330 - 97 ALA 136 ASP 139 -0.50980 - 98 GLU 137 ASP 139 -1.52084 - 99 GLU 137 ARG 140 -0.57193 -100 ALA 138 ARG 140 -1.30050 -101 ALA 138 LYS 141 -0.60324 -102 ASP 139 LYS 141 -1.23117 -103 ASP 139 PHE 142 -0.46973 -104 ARG 140 PHE 142 -0.84486 -105 ARG 140 GLU 143 -0.51019 -106 LYS 141 GLU 143 -1.54013 -107 LYS 141 GLU 144 -0.41109 -108 PHE 142 GLU 144 -0.82651 -109 PHE 142 LEU 145 -0.36604 -110 GLU 143 LEU 145 -1.28154 -111 GLU 143 VAL 146 -0.38127 -112 GLU 144 VAL 146 -0.78079 -113 GLU 144 GLN 147 -0.34780 -114 LEU 145 GLN 147 -1.01531 -115 LEU 145 THR 148 -0.39500 -116 VAL 146 THR 148 -0.77107 -117 VAL 146 ARG 149 -0.48414 -118 GLN 147 ARG 149 -1.24485 -119 GLN 147 ASN 150 -0.45507 -120 THR 148 ASN 150 -0.92013 -121 THR 148 GLN 151 -0.34044 -122 ARG 149 GLN 151 -1.35385 -123 ARG 149 GLY 152 -0.44819 -124 ASN 150 GLY 152 -1.01929 -125 ASN 150 ASP 153 -0.35584 -126 GLN 151 ASP 153 -1.18420 -127 GLN 151 HIS 154 -0.57480 -128 GLY 152 HIS 154 -1.73609 -129 GLY 152 LEU 155 -0.77688 -130 ASP 153 LEU 155 -1.33104 -131 ASP 153 LEU 156 -0.59059 -132 HIS 154 LEU 156 -1.09434 -133 HIS 154 HIS 157 -0.57305 -134 LEU 155 HIS 157 -1.02404 -135 LEU 155 SER 158 -0.49431 -136 LEU 156 SER 158 -0.89051 -137 LEU 156 THR 159 -0.47289 -138 HIS 157 THR 159 -0.94881 -139 SER 158 ARG 160 -0.60268 -140 SER 158 LYS 161 -0.40385 -141 THR 159 LYS 161 -1.31068 -142 THR 159 GLN 162 -0.33878 -143 ARG 160 GLN 162 -0.55485 -144 LYS 161 VAL 163 -1.26116 -145 LYS 161 GLU 164 -0.43410 -146 GLN 162 GLU 164 -1.00819 -147 GLN 162 GLU 165 -0.40833 -148 VAL 163 GLU 165 -1.29906 -149 VAL 163 ALA 166 -0.44641 -150 GLU 164 ALA 166 -1.08877 -151 ALA 166 ASP 168 -1.00062 -152 ALA 166 LYS 169 -0.48928 -153 GLY 167 LYS 169 -0.68806 -154 PRO 171 ASP 173 -1.20496 -155 PRO 171 ASP 174 -0.62896 -156 ALA 172 ASP 174 -1.37534 -157 ALA 172 LYS 175 -0.46890 -158 ASP 173 LYS 175 -0.86599 -159 ASP 174 THR 176 -0.79431 -160 ASP 174 ALA 177 -0.32888 -161 LYS 175 ALA 177 -0.90161 -162 LYS 175 ILE 178 -0.42621 -163 THR 176 ILE 178 -1.02368 -164 THR 176 GLU 179 -0.38003 -165 ALA 177 GLU 179 -0.91776 -166 ALA 177 SER 180 -0.48713 -167 ILE 178 SER 180 -1.30638 -168 ILE 178 ALA 181 -0.59571 -169 GLU 179 ALA 181 -1.07979 -170 GLU 179 LEU 182 -0.44864 -171 SER 180 LEU 182 -1.06335 -172 SER 180 THR 183 -0.44550 -173 ALA 181 THR 183 -1.11959 -174 ALA 181 ALA 184 -0.49788 -175 LEU 182 ALA 184 -1.15634 -176 LEU 182 LEU 185 -0.50019 -177 THR 183 LEU 185 -1.16174 -178 THR 183 GLU 186 -0.44311 -179 ALA 184 GLU 186 -1.12918 -180 ALA 184 THR 187 -0.59006 -181 LEU 185 THR 187 -1.39896 -182 LEU 185 ALA 188 -0.59089 -183 GLU 186 ALA 188 -1.14343 -184 GLU 186 LEU 189 -0.36917 -185 THR 187 LEU 189 -1.04170 -186 ALA 188 LYS 190 -0.70027 -187 ASP 193 ALA 195 -1.02776 -188 ASP 193 ALA 196 -0.41166 -189 LYS 194 ALA 196 -1.17648 -190 LYS 194 ILE 197 -0.57937 -191 ALA 195 ILE 197 -1.34356 -192 ALA 195 GLU 198 -0.78959 -193 ALA 196 GLU 198 -1.35758 -194 ALA 196 ALA 199 -0.46735 -195 ILE 197 ALA 199 -0.88431 -196 ILE 197 LYS 200 -0.46731 -197 GLU 198 LYS 200 -1.18669 -198 GLU 198 MET 201 -0.39887 -199 ALA 199 MET 201 -0.87604 -200 ALA 199 GLN 202 -0.39568 -201 LYS 200 GLN 202 -1.53632 -202 LYS 200 GLU 203 -0.53237 -203 MET 201 GLU 203 -1.22271 -204 MET 201 LEU 204 -0.55953 -205 GLN 202 LEU 204 -1.66065 -206 GLN 202 ALA 205 -0.76336 -207 GLU 203 ALA 205 -1.34684 -208 GLU 203 GLN 206 -0.38051 -209 LEU 204 GLN 206 -0.90807 -210 LEU 204 VAL 207 -0.35068 -211 ALA 205 VAL 207 -0.64589 -212 SER 208 LYS 210 -0.94138 -213 SER 208 LEU 211 -0.40364 -214 GLN 209 LEU 211 -0.89975 -215 GLN 209 MET 212 -0.36530 -216 LYS 210 MET 212 -1.14276 -217 LYS 210 GLU 213 -0.48128 -218 LEU 211 GLU 213 -1.33642 -219 LEU 211 ILE 214 -0.70170 -220 MET 212 ILE 214 -1.28635 -221 MET 212 ALA 215 -0.62348 -222 GLU 213 ALA 215 -1.06875 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.54875 - 2 VAL 7 THR 29 -0.59030 - 3 PRO 9 LYS 27 -0.38855 - 4 LEU 10 ALA 26 -0.43009 - 5 LEU 10 GLY 56 -0.30503 - 6 SER 11 ILE 25 -0.75364 - 7 SER 11 GLN 55 -0.89523 - 8 LEU 12 THR 23 -0.49253 - 9 LEU 12 LEU 54 -0.68927 - 10 GLY 13 THR 22 -0.40506 - 11 GLY 13 VAL 53 -0.58006 - 12 ILE 14 MET 21 -0.41701 - 13 GLU 15 VAL 20 -0.83701 - 14 THR 16 GLY 18 -1.26434 - 15 THR 16 LEU 221 -0.31313 - 16 GLY 19 ARG 60 -0.66339 - 17 VAL 20 LYS 59 -0.43570 - 18 ALA 26 ASN 28 -0.50683 - 19 PRO 32 ILE 91 -0.38514 - 20 THR 33 ASP 90 -0.48124 - 21 LYS 34 PHE 89 -0.47100 - 22 HIS 35 THR 88 -0.46317 - 23 SER 36 VAL 87 -0.39810 - 24 PHE 39 ARG 219 -0.78706 - 25 SER 40 LEU 220 -0.32321 - 26 GLU 43 ASN 45 -0.78573 - 27 GLU 43 PRO 79 -0.47497 - 28 ASP 44 ALA 78 -0.30051 - 29 SER 47 GLY 74 -0.36664 - 30 ALA 48 LEU 72 -0.44616 - 31 VAL 49 THR 223 -0.79902 - 32 SER 50 PHE 70 -0.76864 - 33 ILE 51 GLN 69 -0.97943 - 34 HIS 52 GLY 68 -0.61399 - 35 VAL 53 SER 66 -0.84871 - 36 LEU 54 LYS 65 -0.54265 - 37 GLN 55 ASN 64 -0.31177 - 38 ARG 60 ALA 62 -0.92678 - 39 ALA 61 ASP 63 -0.87000 - 40 ILE 85 ALA 101 -0.48162 - 41 PHE 89 HIS 98 -0.42270 - 42 ASP 90 LEU 97 -0.64972 - 43 ILE 91 GLY 95 -0.46113 - 44 ASP 92 ASP 94 -0.86435 - 45 GLY 95 LYS 115 -0.30136 - 46 ILE 96 ILE 114 -0.33908 - 47 LEU 97 THR 113 -0.56477 - 48 HIS 98 ILE 112 -0.58767 - 49 VAL 99 LYS 111 -0.45317 - 50 SER 100 GLN 110 -0.51072 - 51 ALA 101 LYS 108 -0.31592 - 52 LYS 102 GLY 107 -0.49723 - 53 ASP 103 ASN 105 -0.69665 - 54 LYS 115 SER 117 -0.89546 - 55 LEU 120 GLU 124 -0.41585 - 56 ASN 121 ASP 123 -1.01977 - 57 ASN 121 GLU 124 -0.53194 - 58 GLU 122 GLU 124 -1.24281 - 59 GLU 122 ILE 125 -0.53116 - 60 ASP 123 ILE 125 -1.22861 - 61 ASP 123 GLN 126 -0.54508 - 62 GLU 124 GLN 126 -1.66200 - 63 GLU 124 LYS 127 -0.69196 - 64 ILE 125 LYS 127 -1.37209 - 65 ILE 125 MET 128 -0.39494 - 66 GLN 126 MET 128 -1.07721 - 67 GLN 126 VAL 129 -0.58380 - 68 LYS 127 VAL 129 -1.47993 - 69 LYS 127 ARG 130 -0.48251 - 70 MET 128 ARG 130 -0.74986 - 71 MET 128 ASP 131 -0.40458 - 72 VAL 129 ASP 131 -1.02733 - 73 ARG 130 ALA 132 -0.63924 - 74 ARG 130 GLU 133 -0.32965 - 75 ASP 131 GLU 133 -1.44616 - 76 ASP 131 ALA 134 -0.44131 - 77 ALA 132 ALA 134 -0.88503 - 78 ALA 132 ASN 135 -0.48546 - 79 GLU 133 ASN 135 -1.12131 - 80 ASN 135 GLU 137 -1.43360 - 81 ASN 135 ALA 138 -0.55288 - 82 ALA 136 ALA 138 -1.05330 - 83 ALA 136 ASP 139 -0.50980 - 84 GLU 137 ASP 139 -1.52084 - 85 GLU 137 ARG 140 -0.57193 - 86 ALA 138 ARG 140 -1.30050 - 87 ALA 138 LYS 141 -0.60324 - 88 ASP 139 LYS 141 -1.23117 - 89 ASP 139 PHE 142 -0.46973 - 90 ARG 140 PHE 142 -0.84486 - 91 ARG 140 GLU 143 -0.51019 - 92 LYS 141 GLU 143 -1.54013 - 93 LYS 141 GLU 144 -0.41109 - 94 PHE 142 GLU 144 -0.82651 - 95 PHE 142 LEU 145 -0.36604 - 96 GLU 143 LEU 145 -1.28154 - 97 GLU 143 VAL 146 -0.38127 - 98 GLU 144 VAL 146 -0.78079 - 99 GLU 144 GLN 147 -0.34780 -100 LEU 145 GLN 147 -1.01531 -101 LEU 145 THR 148 -0.39500 -102 VAL 146 THR 148 -0.77107 -103 VAL 146 ARG 149 -0.48414 -104 GLN 147 ARG 149 -1.24485 -105 GLN 147 ASN 150 -0.45507 -106 THR 148 ASN 150 -0.92013 -107 THR 148 GLN 151 -0.34044 -108 ARG 149 GLN 151 -1.35385 -109 ARG 149 GLY 152 -0.44819 -110 ASN 150 GLY 152 -1.01929 -111 ASN 150 ASP 153 -0.35584 -112 GLN 151 ASP 153 -1.18420 -113 GLN 151 HIS 154 -0.57480 -114 GLY 152 HIS 154 -1.73609 -115 GLY 152 LEU 155 -0.77688 -116 ASP 153 LEU 155 -1.33104 -117 ASP 153 LEU 156 -0.59059 -118 HIS 154 LEU 156 -1.09434 -119 HIS 154 HIS 157 -0.57305 -120 LEU 155 HIS 157 -1.02404 -121 LEU 155 SER 158 -0.49431 -122 LEU 156 SER 158 -0.89051 -123 LEU 156 THR 159 -0.47289 -124 HIS 157 THR 159 -0.94881 -125 SER 158 ARG 160 -0.60268 -126 SER 158 LYS 161 -0.40385 -127 THR 159 LYS 161 -1.31068 -128 THR 159 GLN 162 -0.33878 -129 ARG 160 GLN 162 -0.55485 -130 LYS 161 VAL 163 -1.26116 -131 LYS 161 GLU 164 -0.43410 -132 GLN 162 GLU 164 -1.00819 -133 GLN 162 GLU 165 -0.40833 -134 VAL 163 GLU 165 -1.29906 -135 VAL 163 ALA 166 -0.44641 -136 GLU 164 ALA 166 -1.08877 -137 ALA 166 ASP 168 -1.00062 -138 ALA 166 LYS 169 -0.48928 -139 GLY 167 LYS 169 -0.68806 -140 PRO 171 ASP 173 -1.20496 -141 PRO 171 ASP 174 -0.62896 -142 ALA 172 ASP 174 -1.37534 -143 ALA 172 LYS 175 -0.46890 -144 ASP 173 LYS 175 -0.86599 -145 ASP 174 THR 176 -0.79431 -146 ASP 174 ALA 177 -0.32888 -147 LYS 175 ALA 177 -0.90161 -148 LYS 175 ILE 178 -0.42621 -149 THR 176 ILE 178 -1.02368 -150 THR 176 GLU 179 -0.38003 -151 ALA 177 GLU 179 -0.91776 -152 ALA 177 SER 180 -0.48713 -153 ILE 178 SER 180 -1.30638 -154 ILE 178 ALA 181 -0.59571 -155 GLU 179 ALA 181 -1.07979 -156 GLU 179 LEU 182 -0.44864 -157 SER 180 LEU 182 -1.06335 -158 SER 180 THR 183 -0.44550 -159 ALA 181 THR 183 -1.11959 -160 ALA 181 ALA 184 -0.49788 -161 LEU 182 ALA 184 -1.15634 -162 LEU 182 LEU 185 -0.50019 -163 THR 183 LEU 185 -1.16174 -164 THR 183 GLU 186 -0.44311 -165 ALA 184 GLU 186 -1.12918 -166 ALA 184 THR 187 -0.59006 -167 LEU 185 THR 187 -1.39896 -168 LEU 185 ALA 188 -0.59089 -169 GLU 186 ALA 188 -1.14343 -170 GLU 186 LEU 189 -0.36917 -171 THR 187 LEU 189 -1.04170 -172 ALA 188 LYS 190 -0.70027 -173 ASP 193 ALA 195 -1.02776 -174 ASP 193 ALA 196 -0.41166 -175 LYS 194 ALA 196 -1.17648 -176 LYS 194 ILE 197 -0.57937 -177 ALA 195 ILE 197 -1.34356 -178 ALA 195 GLU 198 -0.78959 -179 ALA 196 GLU 198 -1.35758 -180 ALA 196 ALA 199 -0.46735 -181 ILE 197 ALA 199 -0.88431 -182 ILE 197 LYS 200 -0.46731 -183 GLU 198 LYS 200 -1.18669 -184 GLU 198 MET 201 -0.39887 -185 ALA 199 MET 201 -0.87604 -186 ALA 199 GLN 202 -0.39568 -187 LYS 200 GLN 202 -1.53632 -188 LYS 200 GLU 203 -0.53237 -189 MET 201 GLU 203 -1.22271 -190 MET 201 LEU 204 -0.55953 -191 GLN 202 LEU 204 -1.66065 -192 GLN 202 ALA 205 -0.76336 -193 GLU 203 ALA 205 -1.34684 -194 GLU 203 GLN 206 -0.38051 -195 LEU 204 GLN 206 -0.90807 -196 LEU 204 VAL 207 -0.35068 -197 ALA 205 VAL 207 -0.64589 -198 SER 208 LYS 210 -0.94138 -199 SER 208 LEU 211 -0.40364 -200 GLN 209 LEU 211 -0.89975 -201 GLN 209 MET 212 -0.36530 -202 LYS 210 MET 212 -1.14276 -203 LYS 210 GLU 213 -0.48128 -204 LEU 211 GLU 213 -1.33642 -205 LEU 211 ILE 214 -0.70170 -206 MET 212 ILE 214 -1.28635 -207 MET 212 ALA 215 -0.62348 -208 GLU 213 ALA 215 -1.06875 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 95 101 116 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.355808642446321 1 - roznica 0.356028991290523 1 - roznica 0.356259983371578 1 - roznica 0.356501601599185 1 - roznica 0.356753805227582 1 - roznica 0.357016529293610 1 - roznica 0.357289684297812 1 - roznica 0.357573156151078 1 - roznica 0.357866806392513 1 - roznica 0.358170472628838 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 GLU 43 - 87 THR 41 ARG 80 - 88 THR 41 LEU 220 - 89 THR 41 LEU 221 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 ASP 44 GLN 46 - 94 ASP 44 PRO 77 - 95 ASP 44 ALA 78 - 96 ASP 44 PRO 79 - 97 ASN 45 SER 47 - 98 ASN 45 PRO 77 - 99 GLN 46 ALA 48 -100 SER 47 ASP 73 -101 SER 47 GLY 74 -102 ALA 48 ASN 71 -103 ALA 48 LEU 72 -104 ALA 48 ASP 73 -105 ALA 48 THR 223 -106 VAL 49 PHE 70 -107 VAL 49 ASN 71 -108 VAL 49 LEU 222 -109 VAL 49 THR 223 -110 SER 50 GLN 69 -111 SER 50 PHE 70 -112 SER 50 ASN 71 -113 ILE 51 GLY 68 -114 ILE 51 GLN 69 -115 ILE 51 PHE 70 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 SER 106 -180 LYS 102 GLY 107 -181 LYS 102 LYS 108 -182 ASP 103 ASN 105 -183 ASP 103 SER 106 -184 LYS 104 SER 106 -185 ASN 105 GLY 107 -186 ILE 114 ALA 116 -187 LYS 115 SER 117 -188 ALA 116 SER 118 -189 LEU 120 GLU 122 -190 LEU 120 ASP 123 -191 LEU 120 GLU 124 -192 ASN 121 ASP 123 -193 ASN 121 GLU 124 -194 ASN 121 ILE 125 -195 GLU 122 GLU 124 -196 GLU 122 ILE 125 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 THR 183 THR 187 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLN 202 GLN 206 -371 GLU 203 ALA 205 -372 GLU 203 GLN 206 -373 LEU 204 GLN 206 -374 LEU 204 VAL 207 -375 ALA 205 VAL 207 -376 ALA 205 SER 208 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.231603867984 - VDW energy between peptide-group centers: -393.637030434302 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.54736 - 2 VAL 7 ASN 28 -0.57471 - 3 VAL 7 THR 29 -0.59407 - 4 PRO 9 LYS 27 -0.38469 - 5 LEU 10 ALA 26 -0.42786 - 6 LEU 10 GLN 55 -0.50620 - 7 LEU 10 GLY 56 -0.30360 - 8 SER 11 ILE 25 -0.74938 - 9 SER 11 GLN 55 -0.88817 - 10 LEU 12 THR 23 -0.49339 - 11 LEU 12 LEU 24 -0.39925 - 12 LEU 12 LEU 54 -0.68917 - 13 GLY 13 MET 21 -0.31755 - 14 GLY 13 THR 22 -0.40786 - 15 GLY 13 VAL 53 -0.57489 - 16 ILE 14 MET 21 -0.41927 - 17 GLU 15 GLY 19 -0.46489 - 18 GLU 15 VAL 20 -0.83337 - 19 THR 16 GLY 18 -1.27695 - 20 THR 16 LEU 221 -0.30963 - 21 GLY 19 ARG 60 -0.66565 - 22 VAL 20 LYS 59 -0.43990 - 23 VAL 20 ARG 60 -0.59954 - 24 ALA 26 ASN 28 -0.51079 - 25 PRO 32 ILE 91 -0.38227 - 26 THR 33 ASP 90 -0.48156 - 27 LYS 34 THR 88 -0.32682 - 28 LYS 34 PHE 89 -0.46699 - 29 HIS 35 THR 88 -0.46009 - 30 SER 36 VAL 87 -0.39685 - 31 PHE 39 ARG 219 -0.78605 - 32 SER 40 LEU 220 -0.32476 - 33 THR 41 LEU 220 -0.32453 - 34 GLU 43 ASN 45 -0.77246 - 35 GLU 43 PRO 79 -0.49905 - 36 ASP 44 ALA 78 -0.30205 - 37 SER 47 ASP 73 -0.34345 - 38 SER 47 GLY 74 -0.36633 - 39 ALA 48 LEU 72 -0.44780 - 40 VAL 49 THR 223 -0.80708 - 41 SER 50 PHE 70 -0.76827 - 42 ILE 51 GLN 69 -0.98659 - 43 HIS 52 GLY 68 -0.62080 - 44 VAL 53 SER 66 -0.85517 - 45 LEU 54 ASN 64 -0.31997 - 46 LEU 54 LYS 65 -0.54388 - 47 GLN 55 ASN 64 -0.31197 - 48 ARG 60 ALA 62 -0.92736 - 49 ALA 61 ASP 63 -0.87394 - 50 ILE 85 ALA 101 -0.47469 - 51 ILE 85 LYS 102 -0.30229 - 52 GLU 86 ALA 101 -0.32407 - 53 PHE 89 HIS 98 -0.42308 - 54 ASP 90 LEU 97 -0.64241 - 55 ILE 91 GLY 95 -0.45862 - 56 ILE 91 ILE 96 -0.43832 - 57 ASP 92 ASP 94 -0.86165 - 58 ILE 96 ILE 114 -0.33953 - 59 LEU 97 THR 113 -0.57028 - 60 HIS 98 ILE 112 -0.59092 - 61 VAL 99 LYS 111 -0.45518 - 62 SER 100 GLU 109 -0.37503 - 63 SER 100 GLN 110 -0.51998 - 64 ALA 101 LYS 108 -0.31470 - 65 LYS 102 GLY 107 -0.49264 - 66 ASP 103 ASN 105 -0.69662 - 67 LYS 115 SER 117 -0.89454 - 68 LEU 120 GLU 124 -0.41991 - 69 ASN 121 ASP 123 -1.03931 - 70 ASN 121 GLU 124 -0.55300 - 71 GLU 122 GLU 124 -1.30512 - 72 GLU 122 ILE 125 -0.53936 - 73 ASP 123 ILE 125 -1.20522 - 74 ASP 123 GLN 126 -0.53708 - 75 GLU 124 GLN 126 -1.64890 - 76 GLU 124 LYS 127 -0.69236 - 77 ILE 125 LYS 127 -1.41003 - 78 ILE 125 MET 128 -0.39692 - 79 GLN 126 MET 128 -1.09526 - 80 GLN 126 VAL 129 -0.59244 - 81 LYS 127 VAL 129 -1.49710 - 82 LYS 127 ARG 130 -0.48163 - 83 MET 128 ARG 130 -0.74551 - 84 MET 128 ASP 131 -0.40041 - 85 VAL 129 ASP 131 -1.03093 - 86 ARG 130 ALA 132 -0.62004 - 87 ARG 130 GLU 133 -0.32116 - 88 ASP 131 GLU 133 -1.44549 - 89 ASP 131 ALA 134 -0.44554 - 90 ALA 132 ALA 134 -0.89941 - 91 ALA 132 ASN 135 -0.50360 - 92 GLU 133 ASN 135 -1.16876 - 93 ASN 135 GLU 137 -1.42324 - 94 ASN 135 ALA 138 -0.54679 - 95 ALA 136 ALA 138 -1.04844 - 96 ALA 136 ASP 139 -0.51011 - 97 GLU 137 ASP 139 -1.56359 - 98 GLU 137 ARG 140 -0.57738 - 99 ALA 138 ARG 140 -1.28284 -100 ALA 138 LYS 141 -0.60291 -101 ASP 139 LYS 141 -1.23287 -102 ASP 139 PHE 142 -0.45936 -103 ARG 140 PHE 142 -0.82382 -104 ARG 140 GLU 143 -0.50747 -105 LYS 141 GLU 143 -1.55428 -106 LYS 141 GLU 144 -0.41202 -107 PHE 142 GLU 144 -0.82641 -108 PHE 142 LEU 145 -0.36922 -109 GLU 143 LEU 145 -1.31521 -110 GLU 143 VAL 146 -0.38502 -111 GLU 144 VAL 146 -0.77312 -112 GLU 144 GLN 147 -0.35009 -113 LEU 145 GLN 147 -1.02494 -114 LEU 145 THR 148 -0.38843 -115 VAL 146 THR 148 -0.75507 -116 VAL 146 ARG 149 -0.47842 -117 GLN 147 ARG 149 -1.24238 -118 GLN 147 ASN 150 -0.45453 -119 THR 148 ASN 150 -0.92731 -120 THR 148 GLN 151 -0.33964 -121 ARG 149 GLN 151 -1.37805 -122 ARG 149 GLY 152 -0.45270 -123 ASN 150 GLY 152 -1.01572 -124 ASN 150 ASP 153 -0.35279 -125 GLN 151 ASP 153 -1.17531 -126 GLN 151 HIS 154 -0.57459 -127 GLY 152 HIS 154 -1.73316 -128 GLY 152 LEU 155 -0.78374 -129 ASP 153 LEU 155 -1.33948 -130 ASP 153 LEU 156 -0.59793 -131 HIS 154 LEU 156 -1.09890 -132 HIS 154 HIS 157 -0.57263 -133 LEU 155 HIS 157 -1.01565 -134 LEU 155 SER 158 -0.48750 -135 LEU 156 SER 158 -0.88485 -136 LEU 156 THR 159 -0.47182 -137 HIS 157 THR 159 -0.94494 -138 SER 158 ARG 160 -0.59221 -139 SER 158 LYS 161 -0.40314 -140 THR 159 LYS 161 -1.33301 -141 THR 159 GLN 162 -0.34258 -142 ARG 160 GLN 162 -0.55598 -143 LYS 161 VAL 163 -1.27709 -144 LYS 161 GLU 164 -0.43473 -145 GLN 162 GLU 164 -0.99849 -146 GLN 162 GLU 165 -0.40267 -147 VAL 163 GLU 165 -1.28760 -148 VAL 163 ALA 166 -0.44255 -149 GLU 164 ALA 166 -1.11493 -150 ALA 166 ASP 168 -1.00697 -151 ALA 166 LYS 169 -0.48811 -152 GLY 167 LYS 169 -0.68615 -153 PRO 171 ASP 173 -1.20391 -154 PRO 171 ASP 174 -0.62894 -155 ALA 172 ASP 174 -1.37866 -156 ALA 172 LYS 175 -0.46856 -157 ASP 173 LYS 175 -0.86192 -158 ASP 174 THR 176 -0.80108 -159 ASP 174 ALA 177 -0.32938 -160 LYS 175 ALA 177 -0.90073 -161 LYS 175 ILE 178 -0.42792 -162 THR 176 ILE 178 -1.02429 -163 THR 176 GLU 179 -0.37834 -164 ALA 177 GLU 179 -0.91841 -165 ALA 177 SER 180 -0.48598 -166 ILE 178 SER 180 -1.30586 -167 ILE 178 ALA 181 -0.59454 -168 GLU 179 ALA 181 -1.08284 -169 GLU 179 LEU 182 -0.45060 -170 SER 180 LEU 182 -1.07749 -171 SER 180 THR 183 -0.44504 -172 ALA 181 THR 183 -1.10904 -173 ALA 181 ALA 184 -0.49370 -174 LEU 182 ALA 184 -1.15075 -175 LEU 182 LEU 185 -0.49767 -176 THR 183 LEU 185 -1.15924 -177 THR 183 GLU 186 -0.44252 -178 ALA 184 GLU 186 -1.12843 -179 ALA 184 THR 187 -0.59091 -180 LEU 185 THR 187 -1.39120 -181 LEU 185 ALA 188 -0.58765 -182 GLU 186 ALA 188 -1.14027 -183 GLU 186 LEU 189 -0.37081 -184 THR 187 LEU 189 -1.04277 -185 ALA 188 LYS 190 -0.70231 -186 ASP 193 ALA 195 -1.01580 -187 ASP 193 ALA 196 -0.40875 -188 LYS 194 ALA 196 -1.17412 -189 LYS 194 ILE 197 -0.58299 -190 ALA 195 ILE 197 -1.35129 -191 ALA 195 GLU 198 -0.79221 -192 ALA 196 GLU 198 -1.35700 -193 ALA 196 ALA 199 -0.46978 -194 ILE 197 ALA 199 -0.88271 -195 ILE 197 LYS 200 -0.47111 -196 GLU 198 LYS 200 -1.20382 -197 GLU 198 MET 201 -0.40180 -198 ALA 199 MET 201 -0.87489 -199 ALA 199 GLN 202 -0.39438 -200 LYS 200 GLN 202 -1.51347 -201 LYS 200 GLU 203 -0.52763 -202 MET 201 GLU 203 -1.21677 -203 MET 201 LEU 204 -0.56012 -204 GLN 202 LEU 204 -1.66586 -205 GLN 202 ALA 205 -0.77306 -206 GLU 203 ALA 205 -1.36272 -207 GLU 203 GLN 206 -0.38171 -208 LEU 204 GLN 206 -0.90266 -209 LEU 204 VAL 207 -0.34995 -210 ALA 205 VAL 207 -0.64483 -211 SER 208 LYS 210 -0.94108 -212 SER 208 LEU 211 -0.40187 -213 GLN 209 LEU 211 -0.89802 -214 GLN 209 MET 212 -0.36663 -215 LYS 210 MET 212 -1.15394 -216 LYS 210 GLU 213 -0.48669 -217 LEU 211 GLU 213 -1.34522 -218 LEU 211 ILE 214 -0.70783 -219 MET 212 ILE 214 -1.29371 -220 MET 212 ALA 215 -0.62379 -221 GLU 213 ALA 215 -1.06122 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.54736 - 2 VAL 7 THR 29 -0.59407 - 3 PRO 9 LYS 27 -0.38469 - 4 LEU 10 ALA 26 -0.42786 - 5 LEU 10 GLY 56 -0.30360 - 6 SER 11 ILE 25 -0.74938 - 7 SER 11 GLN 55 -0.88817 - 8 LEU 12 THR 23 -0.49339 - 9 LEU 12 LEU 54 -0.68917 - 10 GLY 13 THR 22 -0.40786 - 11 GLY 13 VAL 53 -0.57489 - 12 ILE 14 MET 21 -0.41927 - 13 GLU 15 VAL 20 -0.83337 - 14 THR 16 GLY 18 -1.27695 - 15 THR 16 LEU 221 -0.30963 - 16 GLY 19 ARG 60 -0.66565 - 17 VAL 20 LYS 59 -0.43990 - 18 ALA 26 ASN 28 -0.51079 - 19 PRO 32 ILE 91 -0.38227 - 20 THR 33 ASP 90 -0.48156 - 21 LYS 34 PHE 89 -0.46699 - 22 HIS 35 THR 88 -0.46009 - 23 SER 36 VAL 87 -0.39685 - 24 PHE 39 ARG 219 -0.78605 - 25 SER 40 LEU 220 -0.32476 - 26 GLU 43 ASN 45 -0.77246 - 27 GLU 43 PRO 79 -0.49905 - 28 ASP 44 ALA 78 -0.30205 - 29 SER 47 GLY 74 -0.36633 - 30 ALA 48 LEU 72 -0.44780 - 31 VAL 49 THR 223 -0.80708 - 32 SER 50 PHE 70 -0.76827 - 33 ILE 51 GLN 69 -0.98659 - 34 HIS 52 GLY 68 -0.62080 - 35 VAL 53 SER 66 -0.85517 - 36 LEU 54 LYS 65 -0.54388 - 37 GLN 55 ASN 64 -0.31197 - 38 ARG 60 ALA 62 -0.92736 - 39 ALA 61 ASP 63 -0.87394 - 40 ILE 85 ALA 101 -0.47469 - 41 PHE 89 HIS 98 -0.42308 - 42 ASP 90 LEU 97 -0.64241 - 43 ILE 91 GLY 95 -0.45862 - 44 ASP 92 ASP 94 -0.86165 - 45 ILE 96 ILE 114 -0.33953 - 46 LEU 97 THR 113 -0.57028 - 47 HIS 98 ILE 112 -0.59092 - 48 VAL 99 LYS 111 -0.45518 - 49 SER 100 GLN 110 -0.51998 - 50 ALA 101 LYS 108 -0.31470 - 51 LYS 102 GLY 107 -0.49264 - 52 ASP 103 ASN 105 -0.69662 - 53 LYS 115 SER 117 -0.89454 - 54 LEU 120 GLU 124 -0.41991 - 55 ASN 121 ASP 123 -1.03931 - 56 ASN 121 GLU 124 -0.55300 - 57 GLU 122 GLU 124 -1.30512 - 58 GLU 122 ILE 125 -0.53936 - 59 ASP 123 ILE 125 -1.20522 - 60 ASP 123 GLN 126 -0.53708 - 61 GLU 124 GLN 126 -1.64890 - 62 GLU 124 LYS 127 -0.69236 - 63 ILE 125 LYS 127 -1.41003 - 64 ILE 125 MET 128 -0.39692 - 65 GLN 126 MET 128 -1.09526 - 66 GLN 126 VAL 129 -0.59244 - 67 LYS 127 VAL 129 -1.49710 - 68 LYS 127 ARG 130 -0.48163 - 69 MET 128 ARG 130 -0.74551 - 70 MET 128 ASP 131 -0.40041 - 71 VAL 129 ASP 131 -1.03093 - 72 ARG 130 ALA 132 -0.62004 - 73 ARG 130 GLU 133 -0.32116 - 74 ASP 131 GLU 133 -1.44549 - 75 ASP 131 ALA 134 -0.44554 - 76 ALA 132 ALA 134 -0.89941 - 77 ALA 132 ASN 135 -0.50360 - 78 GLU 133 ASN 135 -1.16876 - 79 ASN 135 GLU 137 -1.42324 - 80 ASN 135 ALA 138 -0.54679 - 81 ALA 136 ALA 138 -1.04844 - 82 ALA 136 ASP 139 -0.51011 - 83 GLU 137 ASP 139 -1.56359 - 84 GLU 137 ARG 140 -0.57738 - 85 ALA 138 ARG 140 -1.28284 - 86 ALA 138 LYS 141 -0.60291 - 87 ASP 139 LYS 141 -1.23287 - 88 ASP 139 PHE 142 -0.45936 - 89 ARG 140 PHE 142 -0.82382 - 90 ARG 140 GLU 143 -0.50747 - 91 LYS 141 GLU 143 -1.55428 - 92 LYS 141 GLU 144 -0.41202 - 93 PHE 142 GLU 144 -0.82641 - 94 PHE 142 LEU 145 -0.36922 - 95 GLU 143 LEU 145 -1.31521 - 96 GLU 143 VAL 146 -0.38502 - 97 GLU 144 VAL 146 -0.77312 - 98 GLU 144 GLN 147 -0.35009 - 99 LEU 145 GLN 147 -1.02494 -100 LEU 145 THR 148 -0.38843 -101 VAL 146 THR 148 -0.75507 -102 VAL 146 ARG 149 -0.47842 -103 GLN 147 ARG 149 -1.24238 -104 GLN 147 ASN 150 -0.45453 -105 THR 148 ASN 150 -0.92731 -106 THR 148 GLN 151 -0.33964 -107 ARG 149 GLN 151 -1.37805 -108 ARG 149 GLY 152 -0.45270 -109 ASN 150 GLY 152 -1.01572 -110 ASN 150 ASP 153 -0.35279 -111 GLN 151 ASP 153 -1.17531 -112 GLN 151 HIS 154 -0.57459 -113 GLY 152 HIS 154 -1.73316 -114 GLY 152 LEU 155 -0.78374 -115 ASP 153 LEU 155 -1.33948 -116 ASP 153 LEU 156 -0.59793 -117 HIS 154 LEU 156 -1.09890 -118 HIS 154 HIS 157 -0.57263 -119 LEU 155 HIS 157 -1.01565 -120 LEU 155 SER 158 -0.48750 -121 LEU 156 SER 158 -0.88485 -122 LEU 156 THR 159 -0.47182 -123 HIS 157 THR 159 -0.94494 -124 SER 158 ARG 160 -0.59221 -125 SER 158 LYS 161 -0.40314 -126 THR 159 LYS 161 -1.33301 -127 THR 159 GLN 162 -0.34258 -128 ARG 160 GLN 162 -0.55598 -129 LYS 161 VAL 163 -1.27709 -130 LYS 161 GLU 164 -0.43473 -131 GLN 162 GLU 164 -0.99849 -132 GLN 162 GLU 165 -0.40267 -133 VAL 163 GLU 165 -1.28760 -134 VAL 163 ALA 166 -0.44255 -135 GLU 164 ALA 166 -1.11493 -136 ALA 166 ASP 168 -1.00697 -137 ALA 166 LYS 169 -0.48811 -138 GLY 167 LYS 169 -0.68615 -139 PRO 171 ASP 173 -1.20391 -140 PRO 171 ASP 174 -0.62894 -141 ALA 172 ASP 174 -1.37866 -142 ALA 172 LYS 175 -0.46856 -143 ASP 173 LYS 175 -0.86192 -144 ASP 174 THR 176 -0.80108 -145 ASP 174 ALA 177 -0.32938 -146 LYS 175 ALA 177 -0.90073 -147 LYS 175 ILE 178 -0.42792 -148 THR 176 ILE 178 -1.02429 -149 THR 176 GLU 179 -0.37834 -150 ALA 177 GLU 179 -0.91841 -151 ALA 177 SER 180 -0.48598 -152 ILE 178 SER 180 -1.30586 -153 ILE 178 ALA 181 -0.59454 -154 GLU 179 ALA 181 -1.08284 -155 GLU 179 LEU 182 -0.45060 -156 SER 180 LEU 182 -1.07749 -157 SER 180 THR 183 -0.44504 -158 ALA 181 THR 183 -1.10904 -159 ALA 181 ALA 184 -0.49370 -160 LEU 182 ALA 184 -1.15075 -161 LEU 182 LEU 185 -0.49767 -162 THR 183 LEU 185 -1.15924 -163 THR 183 GLU 186 -0.44252 -164 ALA 184 GLU 186 -1.12843 -165 ALA 184 THR 187 -0.59091 -166 LEU 185 THR 187 -1.39120 -167 LEU 185 ALA 188 -0.58765 -168 GLU 186 ALA 188 -1.14027 -169 GLU 186 LEU 189 -0.37081 -170 THR 187 LEU 189 -1.04277 -171 ALA 188 LYS 190 -0.70231 -172 ASP 193 ALA 195 -1.01580 -173 ASP 193 ALA 196 -0.40875 -174 LYS 194 ALA 196 -1.17412 -175 LYS 194 ILE 197 -0.58299 -176 ALA 195 ILE 197 -1.35129 -177 ALA 195 GLU 198 -0.79221 -178 ALA 196 GLU 198 -1.35700 -179 ALA 196 ALA 199 -0.46978 -180 ILE 197 ALA 199 -0.88271 -181 ILE 197 LYS 200 -0.47111 -182 GLU 198 LYS 200 -1.20382 -183 GLU 198 MET 201 -0.40180 -184 ALA 199 MET 201 -0.87489 -185 ALA 199 GLN 202 -0.39438 -186 LYS 200 GLN 202 -1.51347 -187 LYS 200 GLU 203 -0.52763 -188 MET 201 GLU 203 -1.21677 -189 MET 201 LEU 204 -0.56012 -190 GLN 202 LEU 204 -1.66586 -191 GLN 202 ALA 205 -0.77306 -192 GLU 203 ALA 205 -1.36272 -193 GLU 203 GLN 206 -0.38171 -194 LEU 204 GLN 206 -0.90266 -195 LEU 204 VAL 207 -0.34995 -196 ALA 205 VAL 207 -0.64483 -197 SER 208 LYS 210 -0.94108 -198 SER 208 LEU 211 -0.40187 -199 GLN 209 LEU 211 -0.89802 -200 GLN 209 MET 212 -0.36663 -201 LYS 210 MET 212 -1.15394 -202 LYS 210 GLU 213 -0.48669 -203 LEU 211 GLU 213 -1.34522 -204 LEU 211 ILE 214 -0.70783 -205 MET 212 ILE 214 -1.29371 -206 MET 212 ALA 215 -0.62379 -207 GLU 213 ALA 215 -1.06122 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.358484013839645 1 - roznica 0.358807177198850 1 - roznica 0.359139733368909 1 - roznica 0.359481432924073 1 - roznica 0.359832007723458 1 - roznica 0.360191172362875 1 - roznica 0.360558625719441 1 - roznica 0.360934052563303 1 - roznica 0.361317125167978 1 - roznica 0.361707504937872 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 ASP 44 GLN 46 - 95 ASP 44 PRO 77 - 96 ASP 44 ALA 78 - 97 ASP 44 PRO 79 - 98 ASN 45 SER 47 - 99 ASN 45 PRO 77 -100 GLN 46 ALA 48 -101 SER 47 ASP 73 -102 SER 47 GLY 74 -103 ALA 48 ASN 71 -104 ALA 48 LEU 72 -105 ALA 48 ASP 73 -106 ALA 48 THR 223 -107 VAL 49 PHE 70 -108 VAL 49 ASN 71 -109 VAL 49 LEU 222 -110 VAL 49 THR 223 -111 SER 50 GLN 69 -112 SER 50 PHE 70 -113 ILE 51 GLY 68 -114 ILE 51 GLN 69 -115 ILE 51 PHE 70 -116 HIS 52 SER 66 -117 HIS 52 LEU 67 -118 HIS 52 GLY 68 -119 HIS 52 GLN 69 -120 VAL 53 LYS 65 -121 VAL 53 SER 66 -122 VAL 53 LEU 67 -123 LEU 54 ASN 64 -124 LEU 54 LYS 65 -125 LEU 54 SER 66 -126 GLN 55 ASN 64 -127 GLY 56 ARG 58 -128 GLU 57 LYS 59 -129 ARG 58 ARG 60 -130 LYS 59 ALA 61 -131 ARG 60 ALA 62 -132 ARG 60 ASP 63 -133 ALA 61 ASP 63 -134 ALA 62 ASN 64 -135 LYS 65 LEU 67 -136 SER 66 GLY 68 -137 ILE 75 PRO 77 -138 ALA 78 ARG 80 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 SER 106 -180 LYS 102 GLY 107 -181 LYS 102 LYS 108 -182 ASP 103 ASN 105 -183 ASP 103 SER 106 -184 LYS 104 SER 106 -185 ASN 105 GLY 107 -186 ILE 114 ALA 116 -187 LYS 115 SER 117 -188 ALA 116 SER 118 -189 LEU 120 GLU 122 -190 LEU 120 ASP 123 -191 LEU 120 GLU 124 -192 ASN 121 ASP 123 -193 ASN 121 GLU 124 -194 ASN 121 ILE 125 -195 GLU 122 GLU 124 -196 GLU 122 ILE 125 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 THR 183 THR 187 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLN 202 GLN 206 -371 GLU 203 ALA 205 -372 GLU 203 GLN 206 -373 LEU 204 GLN 206 -374 LEU 204 VAL 207 -375 ALA 205 VAL 207 -376 ALA 205 SER 208 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.563150792175 - VDW energy between peptide-group centers: -392.818677676777 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.54500 - 2 VAL 7 ASN 28 -0.57324 - 3 VAL 7 THR 29 -0.59711 - 4 PRO 9 LYS 27 -0.38094 - 5 LEU 10 ALA 26 -0.42589 - 6 LEU 10 GLN 55 -0.50656 - 7 LEU 10 GLY 56 -0.30208 - 8 SER 11 ILE 25 -0.74481 - 9 SER 11 GLN 55 -0.88177 - 10 LEU 12 THR 23 -0.49416 - 11 LEU 12 LEU 24 -0.39843 - 12 LEU 12 LEU 54 -0.68798 - 13 GLY 13 MET 21 -0.32219 - 14 GLY 13 THR 22 -0.41290 - 15 GLY 13 VAL 53 -0.57025 - 16 ILE 14 MET 21 -0.42269 - 17 GLU 15 GLY 19 -0.46299 - 18 GLU 15 VAL 20 -0.82862 - 19 THR 16 GLY 18 -1.28589 - 20 THR 16 LEU 221 -0.30665 - 21 GLY 19 ARG 60 -0.66643 - 22 VAL 20 LYS 59 -0.44431 - 23 VAL 20 ARG 60 -0.60054 - 24 ALA 26 ASN 28 -0.51542 - 25 PRO 32 ILE 91 -0.37910 - 26 THR 33 ASP 90 -0.48210 - 27 LYS 34 THR 88 -0.32446 - 28 LYS 34 PHE 89 -0.46302 - 29 HIS 35 THR 88 -0.45646 - 30 SER 36 VAL 87 -0.39547 - 31 PHE 39 ARG 219 -0.78541 - 32 SER 40 LEU 220 -0.32669 - 33 THR 41 ARG 80 -0.30107 - 34 THR 41 LEU 220 -0.32738 - 35 GLU 43 ASN 45 -0.75796 - 36 GLU 43 PRO 79 -0.52975 - 37 ASP 44 ALA 78 -0.30379 - 38 SER 47 ASP 73 -0.33961 - 39 SER 47 GLY 74 -0.36551 - 40 ALA 48 LEU 72 -0.44884 - 41 VAL 49 THR 223 -0.81453 - 42 SER 50 PHE 70 -0.76708 - 43 ILE 51 GLN 69 -0.99224 - 44 HIS 52 GLY 68 -0.62714 - 45 VAL 53 SER 66 -0.86018 - 46 LEU 54 ASN 64 -0.31959 - 47 LEU 54 LYS 65 -0.54428 - 48 GLN 55 ASN 64 -0.31287 - 49 ARG 60 ALA 62 -0.93126 - 50 ALA 61 ASP 63 -0.87442 - 51 ILE 85 ALA 101 -0.46766 - 52 ILE 85 LYS 102 -0.30282 - 53 GLU 86 ALA 101 -0.32690 - 54 PHE 89 HIS 98 -0.42349 - 55 ASP 90 LEU 97 -0.63535 - 56 ILE 91 GLY 95 -0.45706 - 57 ILE 91 ILE 96 -0.44038 - 58 ASP 92 ASP 94 -0.85974 - 59 ILE 96 ILE 114 -0.33986 - 60 LEU 97 THR 113 -0.57570 - 61 HIS 98 ILE 112 -0.59418 - 62 VAL 99 LYS 111 -0.45779 - 63 SER 100 GLU 109 -0.37715 - 64 SER 100 GLN 110 -0.52972 - 65 ALA 101 LYS 108 -0.31378 - 66 LYS 102 GLY 107 -0.48711 - 67 ASP 103 ASN 105 -0.69857 - 68 LYS 115 SER 117 -0.89180 - 69 LEU 120 GLU 124 -0.42483 - 70 ASN 121 ASP 123 -1.05978 - 71 ASN 121 GLU 124 -0.58019 - 72 GLU 122 GLU 124 -1.38627 - 73 GLU 122 ILE 125 -0.54959 - 74 ASP 123 ILE 125 -1.17571 - 75 ASP 123 GLN 126 -0.52634 - 76 GLU 124 GLN 126 -1.62489 - 77 GLU 124 LYS 127 -0.69267 - 78 ILE 125 LYS 127 -1.45899 - 79 ILE 125 MET 128 -0.40009 - 80 GLN 126 MET 128 -1.12240 - 81 GLN 126 VAL 129 -0.60289 - 82 LYS 127 VAL 129 -1.50317 - 83 LYS 127 ARG 130 -0.47866 - 84 MET 128 ARG 130 -0.73936 - 85 MET 128 ASP 131 -0.39647 - 86 VAL 129 ASP 131 -1.03638 - 87 ARG 130 ALA 132 -0.59866 - 88 ARG 130 GLU 133 -0.31064 - 89 ASP 131 GLU 133 -1.43252 - 90 ASP 131 ALA 134 -0.44781 - 91 ALA 132 ALA 134 -0.90947 - 92 ALA 132 ASN 135 -0.52766 - 93 GLU 133 ASN 135 -1.24176 - 94 ASN 135 GLU 137 -1.39352 - 95 ASN 135 ALA 138 -0.53768 - 96 ALA 136 ALA 138 -1.04760 - 97 ALA 136 ASP 139 -0.51244 - 98 GLU 137 ASP 139 -1.61978 - 99 GLU 137 ARG 140 -0.58614 -100 ALA 138 ARG 140 -1.26285 -101 ALA 138 LYS 141 -0.60314 -102 ASP 139 LYS 141 -1.23289 -103 ASP 139 PHE 142 -0.44670 -104 ARG 140 PHE 142 -0.80037 -105 ARG 140 GLU 143 -0.50285 -106 LYS 141 GLU 143 -1.55699 -107 LYS 141 GLU 144 -0.41267 -108 PHE 142 GLU 144 -0.83024 -109 PHE 142 LEU 145 -0.37249 -110 GLU 143 LEU 145 -1.35377 -111 GLU 143 VAL 146 -0.39030 -112 GLU 144 VAL 146 -0.76567 -113 GLU 144 GLN 147 -0.35223 -114 LEU 145 GLN 147 -1.03668 -115 LEU 145 THR 148 -0.38171 -116 VAL 146 THR 148 -0.73775 -117 VAL 146 ARG 149 -0.47235 -118 GLN 147 ARG 149 -1.23989 -119 GLN 147 ASN 150 -0.45329 -120 THR 148 ASN 150 -0.92888 -121 THR 148 GLN 151 -0.33880 -122 ARG 149 GLN 151 -1.40629 -123 ARG 149 GLY 152 -0.45844 -124 ASN 150 GLY 152 -1.01351 -125 ASN 150 ASP 153 -0.34980 -126 GLN 151 ASP 153 -1.16219 -127 GLN 151 HIS 154 -0.57347 -128 GLY 152 HIS 154 -1.73465 -129 GLY 152 LEU 155 -0.78982 -130 ASP 153 LEU 155 -1.34735 -131 ASP 153 LEU 156 -0.60583 -132 HIS 154 LEU 156 -1.10692 -133 HIS 154 HIS 157 -0.57217 -134 LEU 155 HIS 157 -1.00830 -135 LEU 155 SER 158 -0.48143 -136 LEU 156 SER 158 -0.88168 -137 LEU 156 THR 159 -0.47245 -138 HIS 157 THR 159 -0.94275 -139 SER 158 ARG 160 -0.57866 -140 SER 158 LYS 161 -0.39983 -141 THR 159 LYS 161 -1.34799 -142 THR 159 GLN 162 -0.34580 -143 ARG 160 GLN 162 -0.55790 -144 LYS 161 VAL 163 -1.30182 -145 LYS 161 GLU 164 -0.43677 -146 GLN 162 GLU 164 -0.98489 -147 GLN 162 GLU 165 -0.39561 -148 VAL 163 GLU 165 -1.27394 -149 VAL 163 ALA 166 -0.43974 -150 GLU 164 ALA 166 -1.14762 -151 ALA 166 ASP 168 -1.00983 -152 ALA 166 LYS 169 -0.48627 -153 GLY 167 LYS 169 -0.68488 -154 PRO 171 ASP 173 -1.20077 -155 PRO 171 ASP 174 -0.62816 -156 ALA 172 ASP 174 -1.37832 -157 ALA 172 LYS 175 -0.46719 -158 ASP 173 LYS 175 -0.85822 -159 ASP 174 THR 176 -0.80745 -160 ASP 174 ALA 177 -0.32943 -161 LYS 175 ALA 177 -0.90123 -162 LYS 175 ILE 178 -0.42972 -163 THR 176 ILE 178 -1.02390 -164 THR 176 GLU 179 -0.37739 -165 ALA 177 GLU 179 -0.92582 -166 ALA 177 SER 180 -0.48609 -167 ILE 178 SER 180 -1.30243 -168 ILE 178 ALA 181 -0.59422 -169 GLU 179 ALA 181 -1.09060 -170 GLU 179 LEU 182 -0.45185 -171 SER 180 LEU 182 -1.09083 -172 SER 180 THR 183 -0.44502 -173 ALA 181 THR 183 -1.10041 -174 ALA 181 ALA 184 -0.48957 -175 LEU 182 ALA 184 -1.14780 -176 LEU 182 LEU 185 -0.49513 -177 THR 183 LEU 185 -1.15262 -178 THR 183 GLU 186 -0.44232 -179 ALA 184 GLU 186 -1.13111 -180 ALA 184 THR 187 -0.59170 -181 LEU 185 THR 187 -1.38341 -182 LEU 185 ALA 188 -0.58530 -183 GLU 186 ALA 188 -1.13582 -184 GLU 186 LEU 189 -0.37252 -185 THR 187 LEU 189 -1.04642 -186 ALA 188 LYS 190 -0.70247 -187 ASP 193 ALA 195 -1.00612 -188 ASP 193 ALA 196 -0.40594 -189 LYS 194 ALA 196 -1.16906 -190 LYS 194 ILE 197 -0.58617 -191 ALA 195 ILE 197 -1.35749 -192 ALA 195 GLU 198 -0.79641 -193 ALA 196 GLU 198 -1.35906 -194 ALA 196 ALA 199 -0.47263 -195 ILE 197 ALA 199 -0.88021 -196 ILE 197 LYS 200 -0.47346 -197 GLU 198 LYS 200 -1.21493 -198 GLU 198 MET 201 -0.40349 -199 ALA 199 MET 201 -0.87210 -200 ALA 199 GLN 202 -0.39378 -201 LYS 200 GLN 202 -1.50336 -202 LYS 200 GLU 203 -0.52452 -203 MET 201 GLU 203 -1.20767 -204 MET 201 LEU 204 -0.56022 -205 GLN 202 LEU 204 -1.66419 -206 GLN 202 ALA 205 -0.78158 -207 GLU 203 ALA 205 -1.38046 -208 GLU 203 GLN 206 -0.38337 -209 LEU 204 GLN 206 -0.89568 -210 LEU 204 VAL 207 -0.34902 -211 ALA 205 VAL 207 -0.64340 -212 SER 208 LYS 210 -0.94411 -213 SER 208 LEU 211 -0.40110 -214 GLN 209 LEU 211 -0.89401 -215 GLN 209 MET 212 -0.36786 -216 LYS 210 MET 212 -1.16919 -217 LYS 210 GLU 213 -0.49223 -218 LEU 211 GLU 213 -1.35105 -219 LEU 211 ILE 214 -0.71520 -220 MET 212 ILE 214 -1.30197 -221 MET 212 ALA 215 -0.62393 -222 GLU 213 ALA 215 -1.05366 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.54500 - 2 VAL 7 THR 29 -0.59711 - 3 PRO 9 LYS 27 -0.38094 - 4 LEU 10 ALA 26 -0.42589 - 5 LEU 10 GLY 56 -0.30208 - 6 SER 11 ILE 25 -0.74481 - 7 SER 11 GLN 55 -0.88177 - 8 LEU 12 THR 23 -0.49416 - 9 LEU 12 LEU 54 -0.68798 - 10 GLY 13 THR 22 -0.41290 - 11 GLY 13 VAL 53 -0.57025 - 12 ILE 14 MET 21 -0.42269 - 13 GLU 15 VAL 20 -0.82862 - 14 THR 16 GLY 18 -1.28589 - 15 THR 16 LEU 221 -0.30665 - 16 GLY 19 ARG 60 -0.66643 - 17 VAL 20 LYS 59 -0.44431 - 18 ALA 26 ASN 28 -0.51542 - 19 PRO 32 ILE 91 -0.37910 - 20 THR 33 ASP 90 -0.48210 - 21 LYS 34 PHE 89 -0.46302 - 22 HIS 35 THR 88 -0.45646 - 23 SER 36 VAL 87 -0.39547 - 24 PHE 39 ARG 219 -0.78541 - 25 THR 41 ARG 80 -0.30107 - 26 THR 41 LEU 220 -0.32738 - 27 GLU 43 ASN 45 -0.75796 - 28 GLU 43 PRO 79 -0.52975 - 29 ASP 44 ALA 78 -0.30379 - 30 SER 47 GLY 74 -0.36551 - 31 ALA 48 LEU 72 -0.44884 - 32 VAL 49 THR 223 -0.81453 - 33 SER 50 PHE 70 -0.76708 - 34 ILE 51 GLN 69 -0.99224 - 35 HIS 52 GLY 68 -0.62714 - 36 VAL 53 SER 66 -0.86018 - 37 LEU 54 LYS 65 -0.54428 - 38 GLN 55 ASN 64 -0.31287 - 39 ARG 60 ALA 62 -0.93126 - 40 ALA 61 ASP 63 -0.87442 - 41 ILE 85 ALA 101 -0.46766 - 42 PHE 89 HIS 98 -0.42349 - 43 ASP 90 LEU 97 -0.63535 - 44 ILE 91 GLY 95 -0.45706 - 45 ASP 92 ASP 94 -0.85974 - 46 ILE 96 ILE 114 -0.33986 - 47 LEU 97 THR 113 -0.57570 - 48 HIS 98 ILE 112 -0.59418 - 49 VAL 99 LYS 111 -0.45779 - 50 SER 100 GLN 110 -0.52972 - 51 ALA 101 LYS 108 -0.31378 - 52 LYS 102 GLY 107 -0.48711 - 53 ASP 103 ASN 105 -0.69857 - 54 LYS 115 SER 117 -0.89180 - 55 LEU 120 GLU 124 -0.42483 - 56 ASN 121 ASP 123 -1.05978 - 57 ASN 121 GLU 124 -0.58019 - 58 GLU 122 GLU 124 -1.38627 - 59 GLU 122 ILE 125 -0.54959 - 60 ASP 123 ILE 125 -1.17571 - 61 ASP 123 GLN 126 -0.52634 - 62 GLU 124 GLN 126 -1.62489 - 63 GLU 124 LYS 127 -0.69267 - 64 ILE 125 LYS 127 -1.45899 - 65 ILE 125 MET 128 -0.40009 - 66 GLN 126 MET 128 -1.12240 - 67 GLN 126 VAL 129 -0.60289 - 68 LYS 127 VAL 129 -1.50317 - 69 LYS 127 ARG 130 -0.47866 - 70 MET 128 ARG 130 -0.73936 - 71 MET 128 ASP 131 -0.39647 - 72 VAL 129 ASP 131 -1.03638 - 73 ARG 130 ALA 132 -0.59866 - 74 ARG 130 GLU 133 -0.31064 - 75 ASP 131 GLU 133 -1.43252 - 76 ASP 131 ALA 134 -0.44781 - 77 ALA 132 ALA 134 -0.90947 - 78 ALA 132 ASN 135 -0.52766 - 79 GLU 133 ASN 135 -1.24176 - 80 ASN 135 GLU 137 -1.39352 - 81 ASN 135 ALA 138 -0.53768 - 82 ALA 136 ALA 138 -1.04760 - 83 ALA 136 ASP 139 -0.51244 - 84 GLU 137 ASP 139 -1.61978 - 85 GLU 137 ARG 140 -0.58614 - 86 ALA 138 ARG 140 -1.26285 - 87 ALA 138 LYS 141 -0.60314 - 88 ASP 139 LYS 141 -1.23289 - 89 ASP 139 PHE 142 -0.44670 - 90 ARG 140 PHE 142 -0.80037 - 91 ARG 140 GLU 143 -0.50285 - 92 LYS 141 GLU 143 -1.55699 - 93 LYS 141 GLU 144 -0.41267 - 94 PHE 142 GLU 144 -0.83024 - 95 PHE 142 LEU 145 -0.37249 - 96 GLU 143 LEU 145 -1.35377 - 97 GLU 143 VAL 146 -0.39030 - 98 GLU 144 VAL 146 -0.76567 - 99 GLU 144 GLN 147 -0.35223 -100 LEU 145 GLN 147 -1.03668 -101 LEU 145 THR 148 -0.38171 -102 VAL 146 THR 148 -0.73775 -103 VAL 146 ARG 149 -0.47235 -104 GLN 147 ARG 149 -1.23989 -105 GLN 147 ASN 150 -0.45329 -106 THR 148 ASN 150 -0.92888 -107 THR 148 GLN 151 -0.33880 -108 ARG 149 GLN 151 -1.40629 -109 ARG 149 GLY 152 -0.45844 -110 ASN 150 GLY 152 -1.01351 -111 ASN 150 ASP 153 -0.34980 -112 GLN 151 ASP 153 -1.16219 -113 GLN 151 HIS 154 -0.57347 -114 GLY 152 HIS 154 -1.73465 -115 GLY 152 LEU 155 -0.78982 -116 ASP 153 LEU 155 -1.34735 -117 ASP 153 LEU 156 -0.60583 -118 HIS 154 LEU 156 -1.10692 -119 HIS 154 HIS 157 -0.57217 -120 LEU 155 HIS 157 -1.00830 -121 LEU 155 SER 158 -0.48143 -122 LEU 156 SER 158 -0.88168 -123 LEU 156 THR 159 -0.47245 -124 HIS 157 THR 159 -0.94275 -125 SER 158 ARG 160 -0.57866 -126 SER 158 LYS 161 -0.39983 -127 THR 159 LYS 161 -1.34799 -128 THR 159 GLN 162 -0.34580 -129 ARG 160 GLN 162 -0.55790 -130 LYS 161 VAL 163 -1.30182 -131 LYS 161 GLU 164 -0.43677 -132 GLN 162 GLU 164 -0.98489 -133 GLN 162 GLU 165 -0.39561 -134 VAL 163 GLU 165 -1.27394 -135 VAL 163 ALA 166 -0.43974 -136 GLU 164 ALA 166 -1.14762 -137 ALA 166 ASP 168 -1.00983 -138 ALA 166 LYS 169 -0.48627 -139 GLY 167 LYS 169 -0.68488 -140 PRO 171 ASP 173 -1.20077 -141 PRO 171 ASP 174 -0.62816 -142 ALA 172 ASP 174 -1.37832 -143 ALA 172 LYS 175 -0.46719 -144 ASP 173 LYS 175 -0.85822 -145 ASP 174 THR 176 -0.80745 -146 ASP 174 ALA 177 -0.32943 -147 LYS 175 ALA 177 -0.90123 -148 LYS 175 ILE 178 -0.42972 -149 THR 176 ILE 178 -1.02390 -150 THR 176 GLU 179 -0.37739 -151 ALA 177 GLU 179 -0.92582 -152 ALA 177 SER 180 -0.48609 -153 ILE 178 SER 180 -1.30243 -154 ILE 178 ALA 181 -0.59422 -155 GLU 179 ALA 181 -1.09060 -156 GLU 179 LEU 182 -0.45185 -157 SER 180 LEU 182 -1.09083 -158 SER 180 THR 183 -0.44502 -159 ALA 181 THR 183 -1.10041 -160 ALA 181 ALA 184 -0.48957 -161 LEU 182 ALA 184 -1.14780 -162 LEU 182 LEU 185 -0.49513 -163 THR 183 LEU 185 -1.15262 -164 THR 183 GLU 186 -0.44232 -165 ALA 184 GLU 186 -1.13111 -166 ALA 184 THR 187 -0.59170 -167 LEU 185 THR 187 -1.38341 -168 LEU 185 ALA 188 -0.58530 -169 GLU 186 ALA 188 -1.13582 -170 GLU 186 LEU 189 -0.37252 -171 THR 187 LEU 189 -1.04642 -172 ALA 188 LYS 190 -0.70247 -173 ASP 193 ALA 195 -1.00612 -174 ASP 193 ALA 196 -0.40594 -175 LYS 194 ALA 196 -1.16906 -176 LYS 194 ILE 197 -0.58617 -177 ALA 195 ILE 197 -1.35749 -178 ALA 195 GLU 198 -0.79641 -179 ALA 196 GLU 198 -1.35906 -180 ALA 196 ALA 199 -0.47263 -181 ILE 197 ALA 199 -0.88021 -182 ILE 197 LYS 200 -0.47346 -183 GLU 198 LYS 200 -1.21493 -184 GLU 198 MET 201 -0.40349 -185 ALA 199 MET 201 -0.87210 -186 ALA 199 GLN 202 -0.39378 -187 LYS 200 GLN 202 -1.50336 -188 LYS 200 GLU 203 -0.52452 -189 MET 201 GLU 203 -1.20767 -190 MET 201 LEU 204 -0.56022 -191 GLN 202 LEU 204 -1.66419 -192 GLN 202 ALA 205 -0.78158 -193 GLU 203 ALA 205 -1.38046 -194 GLU 203 GLN 206 -0.38337 -195 LEU 204 GLN 206 -0.89568 -196 LEU 204 VAL 207 -0.34902 -197 ALA 205 VAL 207 -0.64340 -198 SER 208 LYS 210 -0.94411 -199 SER 208 LEU 211 -0.40110 -200 GLN 209 LEU 211 -0.89401 -201 GLN 209 MET 212 -0.36786 -202 LYS 210 MET 212 -1.16919 -203 LYS 210 GLU 213 -0.49223 -204 LEU 211 GLU 213 -1.35105 -205 LEU 211 ILE 214 -0.71520 -206 MET 212 ILE 214 -1.30197 -207 MET 212 ALA 215 -0.62393 -208 GLU 213 ALA 215 -1.05366 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.362104836645257 1 - roznica 0.362508772482761 1 - roznica 0.362918952211383 1 - roznica 0.363335011902490 1 - roznica 0.363756585196501 1 - roznica 0.364183304460109 1 - roznica 0.364614801776497 1 - roznica 0.365050709776004 1 - roznica 0.365490662269583 1 - roznica 0.365934294693163 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 ASN 45 PRO 77 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 ILE 51 PHE 70 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 ILE 114 ALA 116 -188 LYS 115 SER 117 -189 ALA 116 SER 118 -190 LEU 120 GLU 122 -191 LEU 120 ASP 123 -192 LEU 120 GLU 124 -193 ASN 121 ASP 123 -194 ASN 121 GLU 124 -195 ASN 121 ILE 125 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 ASP 123 ILE 125 -199 ASP 123 GLN 126 -200 ASP 123 LYS 127 -201 GLU 124 GLN 126 -202 GLU 124 LYS 127 -203 ILE 125 LYS 127 -204 ILE 125 MET 128 -205 GLN 126 MET 128 -206 GLN 126 VAL 129 -207 GLN 126 ARG 130 -208 LYS 127 VAL 129 -209 LYS 127 ARG 130 -210 LYS 127 ASP 131 -211 MET 128 ARG 130 -212 MET 128 ASP 131 -213 VAL 129 ASP 131 -214 VAL 129 ALA 132 -215 ARG 130 ALA 132 -216 ARG 130 GLU 133 -217 ASP 131 GLU 133 -218 ASP 131 ALA 134 -219 ASP 131 ASN 135 -220 ALA 132 ALA 134 -221 ALA 132 ASN 135 -222 GLU 133 ASN 135 -223 ALA 134 ALA 136 -224 ASN 135 GLU 137 -225 ASN 135 ALA 138 -226 ASN 135 ASP 139 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 GLU 137 ASP 139 -230 GLU 137 ARG 140 -231 GLU 137 LYS 141 -232 ALA 138 ARG 140 -233 ALA 138 LYS 141 -234 ALA 138 PHE 142 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ASP 139 GLU 143 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 LYS 141 GLU 143 -241 LYS 141 GLU 144 -242 PHE 142 GLU 144 -243 PHE 142 LEU 145 -244 GLU 143 LEU 145 -245 GLU 143 VAL 146 -246 GLU 144 VAL 146 -247 GLU 144 GLN 147 -248 LEU 145 GLN 147 -249 LEU 145 THR 148 -250 LEU 145 ARG 149 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 ALA 181 LEU 185 -329 LEU 182 ALA 184 -330 LEU 182 LEU 185 -331 THR 183 LEU 185 -332 THR 183 GLU 186 -333 THR 183 THR 187 -334 ALA 184 GLU 186 -335 ALA 184 THR 187 -336 ALA 184 ALA 188 -337 LEU 185 THR 187 -338 LEU 185 ALA 188 -339 GLU 186 ALA 188 -340 GLU 186 LEU 189 -341 THR 187 LEU 189 -342 THR 187 LYS 190 -343 ALA 188 LYS 190 -344 LEU 189 GLY 191 -345 GLY 191 ASP 193 -346 GLU 192 LYS 194 -347 ASP 193 ALA 195 -348 ASP 193 ALA 196 -349 LYS 194 ALA 196 -350 LYS 194 ILE 197 -351 LYS 194 GLU 198 -352 ALA 195 ILE 197 -353 ALA 195 GLU 198 -354 ALA 195 ALA 199 -355 ALA 196 GLU 198 -356 ALA 196 ALA 199 -357 ALA 196 LYS 200 -358 ILE 197 ALA 199 -359 ILE 197 LYS 200 -360 GLU 198 LYS 200 -361 GLU 198 MET 201 -362 ALA 199 MET 201 -363 ALA 199 GLN 202 -364 LYS 200 GLN 202 -365 LYS 200 GLU 203 -366 MET 201 GLU 203 -367 MET 201 LEU 204 -368 MET 201 ALA 205 -369 GLN 202 LEU 204 -370 GLN 202 ALA 205 -371 GLN 202 GLN 206 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 ALA 205 SER 208 -378 GLN 206 SER 208 -379 VAL 207 GLN 209 -380 SER 208 LYS 210 -381 SER 208 LEU 211 -382 GLN 209 LEU 211 -383 GLN 209 MET 212 -384 LYS 210 MET 212 -385 LYS 210 GLU 213 -386 LYS 210 ILE 214 -387 LEU 211 GLU 213 -388 LEU 211 ILE 214 -389 LEU 211 ALA 215 -390 MET 212 ILE 214 -391 MET 212 ALA 215 -392 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.877044966012 - VDW energy between peptide-group centers: -391.904494258604 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.54105 - 2 VAL 7 ASN 28 -0.57251 - 3 VAL 7 THR 29 -0.59932 - 4 PRO 9 LYS 27 -0.37769 - 5 LEU 10 ALA 26 -0.42396 - 6 LEU 10 GLN 55 -0.50502 - 7 LEU 10 GLY 56 -0.30080 - 8 SER 11 ILE 25 -0.74033 - 9 SER 11 GLN 55 -0.87656 - 10 LEU 12 THR 23 -0.49469 - 11 LEU 12 LEU 24 -0.39704 - 12 LEU 12 LEU 54 -0.68534 - 13 GLY 13 MET 21 -0.32724 - 14 GLY 13 THR 22 -0.41986 - 15 GLY 13 VAL 53 -0.56691 - 16 ILE 14 MET 21 -0.42695 - 17 GLU 15 GLY 19 -0.46061 - 18 GLU 15 VAL 20 -0.82371 - 19 THR 16 GLY 18 -1.28911 - 20 THR 16 LEU 221 -0.30438 - 21 GLY 19 ARG 60 -0.66449 - 22 VAL 20 LYS 59 -0.44826 - 23 VAL 20 ARG 60 -0.59860 - 24 ALA 26 ASN 28 -0.51953 - 25 PRO 32 ILE 91 -0.37580 - 26 THR 33 ASP 90 -0.48260 - 27 LYS 34 THR 88 -0.32202 - 28 LYS 34 PHE 89 -0.45939 - 29 HIS 35 THR 88 -0.45247 - 30 SER 36 VAL 87 -0.39426 - 31 PHE 39 ARG 219 -0.78469 - 32 SER 40 LEU 220 -0.32891 - 33 THR 41 ARG 80 -0.30163 - 34 THR 41 LEU 220 -0.33105 - 35 GLU 43 ASN 45 -0.74515 - 36 GLU 43 PRO 79 -0.56471 - 37 ASP 44 ALA 78 -0.30579 - 38 SER 47 ASP 73 -0.33643 - 39 SER 47 GLY 74 -0.36423 - 40 ALA 48 LEU 72 -0.44988 - 41 VAL 49 THR 223 -0.82058 - 42 SER 50 PHE 70 -0.76609 - 43 ILE 51 GLN 69 -0.99682 - 44 HIS 52 GLY 68 -0.63269 - 45 VAL 53 SER 66 -0.86356 - 46 LEU 54 ASN 64 -0.32023 - 47 LEU 54 LYS 65 -0.54338 - 48 GLN 55 ASN 64 -0.31432 - 49 ARG 60 ALA 62 -0.93778 - 50 ALA 61 ASP 63 -0.87275 - 51 ILE 85 ALA 101 -0.46168 - 52 ILE 85 LYS 102 -0.30348 - 53 GLU 86 ALA 101 -0.32882 - 54 PHE 89 HIS 98 -0.42335 - 55 ASP 90 LEU 97 -0.62882 - 56 ILE 91 GLY 95 -0.45639 - 57 ILE 91 ILE 96 -0.44229 - 58 ASP 92 ASP 94 -0.85922 - 59 ILE 96 ILE 114 -0.34007 - 60 LEU 97 THR 113 -0.58114 - 61 HIS 98 ILE 112 -0.59699 - 62 VAL 99 LYS 111 -0.46130 - 63 SER 100 GLU 109 -0.38007 - 64 SER 100 GLN 110 -0.53916 - 65 ALA 101 LYS 108 -0.31327 - 66 ALA 101 GLU 109 -0.30087 - 67 LYS 102 GLY 107 -0.48128 - 68 ASP 103 ASN 105 -0.70350 - 69 LYS 115 SER 117 -0.88891 - 70 LEU 120 GLU 124 -0.43004 - 71 ASN 121 ASP 123 -1.07877 - 72 ASN 121 GLU 124 -0.61173 - 73 GLU 122 GLU 124 -1.48095 - 74 GLU 122 ILE 125 -0.56130 - 75 ASP 123 ILE 125 -1.14334 - 76 ASP 123 GLN 126 -0.51417 - 77 GLU 124 GLN 126 -1.59179 - 78 GLU 124 LYS 127 -0.69313 - 79 ILE 125 LYS 127 -1.51303 - 80 ILE 125 MET 128 -0.40384 - 81 GLN 126 MET 128 -1.15492 - 82 GLN 126 VAL 129 -0.61363 - 83 LYS 127 VAL 129 -1.49276 - 84 LYS 127 ARG 130 -0.47350 - 85 MET 128 ARG 130 -0.73177 - 86 MET 128 ASP 131 -0.39346 - 87 VAL 129 ASP 131 -1.04269 - 88 ARG 130 ALA 132 -0.57745 - 89 ASP 131 GLU 133 -1.40324 - 90 ASP 131 ALA 134 -0.44735 - 91 ALA 132 ALA 134 -0.91406 - 92 ALA 132 ASN 135 -0.55671 - 93 GLU 133 ASN 135 -1.33920 - 94 ASN 135 GLU 137 -1.34570 - 95 ASN 135 ALA 138 -0.52595 - 96 ALA 136 ALA 138 -1.04917 - 97 ALA 136 ASP 139 -0.51589 - 98 GLU 137 ASP 139 -1.68525 - 99 GLU 137 ARG 140 -0.59706 -100 ALA 138 ARG 140 -1.24229 -101 ALA 138 LYS 141 -0.60369 -102 ASP 139 LYS 141 -1.23067 -103 ASP 139 PHE 142 -0.43330 -104 ARG 140 PHE 142 -0.77783 -105 ARG 140 GLU 143 -0.49691 -106 LYS 141 GLU 143 -1.54635 -107 LYS 141 GLU 144 -0.41294 -108 PHE 142 GLU 144 -0.83733 -109 PHE 142 LEU 145 -0.37534 -110 GLU 143 LEU 145 -1.39435 -111 GLU 143 VAL 146 -0.39672 -112 GLU 144 VAL 146 -0.75943 -113 GLU 144 GLN 147 -0.35413 -114 LEU 145 GLN 147 -1.04904 -115 LEU 145 THR 148 -0.37530 -116 VAL 146 THR 148 -0.72146 -117 VAL 146 ARG 149 -0.46616 -118 GLN 147 ARG 149 -1.23537 -119 GLN 147 ASN 150 -0.45139 -120 THR 148 ASN 150 -0.92548 -121 THR 148 GLN 151 -0.33802 -122 ARG 149 GLN 151 -1.43803 -123 ARG 149 GLY 152 -0.46495 -124 ASN 150 GLY 152 -1.01130 -125 ASN 150 ASP 153 -0.34689 -126 GLN 151 ASP 153 -1.14648 -127 GLN 151 HIS 154 -0.57165 -128 GLY 152 HIS 154 -1.74247 -129 GLY 152 LEU 155 -0.79553 -130 ASP 153 LEU 155 -1.35508 -131 ASP 153 LEU 156 -0.61409 -132 HIS 154 LEU 156 -1.11809 -133 HIS 154 HIS 157 -0.57186 -134 LEU 155 HIS 157 -1.00281 -135 LEU 155 SER 158 -0.47602 -136 LEU 156 SER 158 -0.87980 -137 LEU 156 THR 159 -0.47423 -138 HIS 157 THR 159 -0.94103 -139 SER 158 ARG 160 -0.56428 -140 SER 158 LYS 161 -0.39435 -141 THR 159 LYS 161 -1.35169 -142 THR 159 GLN 162 -0.34825 -143 ARG 160 GLN 162 -0.56016 -144 LYS 161 VAL 163 -1.33572 -145 LYS 161 GLU 164 -0.44030 -146 GLN 162 GLU 164 -0.96666 -147 GLN 162 GLU 165 -0.38774 -148 VAL 163 GLU 165 -1.25864 -149 VAL 163 ALA 166 -0.43783 -150 GLU 164 ALA 166 -1.18205 -151 ALA 166 ASP 168 -1.00964 -152 ALA 166 LYS 169 -0.48481 -153 GLY 167 LYS 169 -0.68471 -154 PRO 171 ASP 173 -1.19551 -155 PRO 171 ASP 174 -0.62648 -156 ALA 172 ASP 174 -1.37374 -157 ALA 172 LYS 175 -0.46520 -158 ASP 173 LYS 175 -0.85606 -159 ASP 174 THR 176 -0.81242 -160 ASP 174 ALA 177 -0.32918 -161 LYS 175 ALA 177 -0.90247 -162 LYS 175 ILE 178 -0.43147 -163 THR 176 ILE 178 -1.02340 -164 THR 176 GLU 179 -0.37714 -165 ALA 177 GLU 179 -0.93769 -166 ALA 177 SER 180 -0.48738 -167 ILE 178 SER 180 -1.29766 -168 ILE 178 ALA 181 -0.59431 -169 GLU 179 ALA 181 -1.09989 -170 GLU 179 LEU 182 -0.45222 -171 SER 180 LEU 182 -1.10145 -172 SER 180 THR 183 -0.44529 -173 ALA 181 THR 183 -1.09375 -174 ALA 181 ALA 184 -0.48568 -175 LEU 182 ALA 184 -1.14626 -176 LEU 182 LEU 185 -0.49247 -177 THR 183 LEU 185 -1.14266 -178 THR 183 GLU 186 -0.44241 -179 ALA 184 GLU 186 -1.13682 -180 ALA 184 THR 187 -0.59252 -181 LEU 185 THR 187 -1.37715 -182 LEU 185 ALA 188 -0.58387 -183 GLU 186 ALA 188 -1.12983 -184 GLU 186 LEU 189 -0.37400 -185 THR 187 LEU 189 -1.05282 -186 ALA 188 LYS 190 -0.70123 -187 ASP 193 ALA 195 -0.99959 -188 ASP 193 ALA 196 -0.40341 -189 LYS 194 ALA 196 -1.16188 -190 LYS 194 ILE 197 -0.58863 -191 ALA 195 ILE 197 -1.36203 -192 ALA 195 GLU 198 -0.80217 -193 ALA 196 GLU 198 -1.36357 -194 ALA 196 ALA 199 -0.47595 -195 ILE 197 ALA 199 -0.87817 -196 ILE 197 LYS 200 -0.47430 -197 GLU 198 LYS 200 -1.21735 -198 GLU 198 MET 201 -0.40396 -199 ALA 199 MET 201 -0.86996 -200 ALA 199 GLN 202 -0.39371 -201 LYS 200 GLN 202 -1.50524 -202 LYS 200 GLU 203 -0.52319 -203 MET 201 GLU 203 -1.19708 -204 MET 201 LEU 204 -0.55991 -205 GLN 202 LEU 204 -1.65809 -206 GLN 202 ALA 205 -0.78860 -207 GLU 203 ALA 205 -1.39728 -208 GLU 203 GLN 206 -0.38549 -209 LEU 204 GLN 206 -0.88837 -210 LEU 204 VAL 207 -0.34777 -211 ALA 205 VAL 207 -0.64166 -212 SER 208 LYS 210 -0.95035 -213 SER 208 LEU 211 -0.40136 -214 GLN 209 LEU 211 -0.88825 -215 GLN 209 MET 212 -0.36883 -216 LYS 210 MET 212 -1.18648 -217 LYS 210 GLU 213 -0.49783 -218 LEU 211 GLU 213 -1.35493 -219 LEU 211 ILE 214 -0.72348 -220 MET 212 ILE 214 -1.31084 -221 MET 212 ALA 215 -0.62383 -222 GLU 213 ALA 215 -1.04580 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.54105 - 2 VAL 7 THR 29 -0.59932 - 3 PRO 9 LYS 27 -0.37769 - 4 LEU 10 ALA 26 -0.42396 - 5 LEU 10 GLY 56 -0.30080 - 6 SER 11 ILE 25 -0.74033 - 7 SER 11 GLN 55 -0.87656 - 8 LEU 12 THR 23 -0.49469 - 9 LEU 12 LEU 54 -0.68534 - 10 GLY 13 THR 22 -0.41986 - 11 GLY 13 VAL 53 -0.56691 - 12 ILE 14 MET 21 -0.42695 - 13 GLU 15 VAL 20 -0.82371 - 14 THR 16 GLY 18 -1.28911 - 15 THR 16 LEU 221 -0.30438 - 16 GLY 19 ARG 60 -0.66449 - 17 VAL 20 LYS 59 -0.44826 - 18 ALA 26 ASN 28 -0.51953 - 19 PRO 32 ILE 91 -0.37580 - 20 THR 33 ASP 90 -0.48260 - 21 LYS 34 PHE 89 -0.45939 - 22 HIS 35 THR 88 -0.45247 - 23 SER 36 VAL 87 -0.39426 - 24 PHE 39 ARG 219 -0.78469 - 25 THR 41 ARG 80 -0.30163 - 26 THR 41 LEU 220 -0.33105 - 27 GLU 43 ASN 45 -0.74515 - 28 GLU 43 PRO 79 -0.56471 - 29 ASP 44 ALA 78 -0.30579 - 30 SER 47 GLY 74 -0.36423 - 31 ALA 48 LEU 72 -0.44988 - 32 VAL 49 THR 223 -0.82058 - 33 SER 50 PHE 70 -0.76609 - 34 ILE 51 GLN 69 -0.99682 - 35 HIS 52 GLY 68 -0.63269 - 36 VAL 53 SER 66 -0.86356 - 37 LEU 54 LYS 65 -0.54338 - 38 GLN 55 ASN 64 -0.31432 - 39 ARG 60 ALA 62 -0.93778 - 40 ALA 61 ASP 63 -0.87275 - 41 ILE 85 ALA 101 -0.46168 - 42 PHE 89 HIS 98 -0.42335 - 43 ASP 90 LEU 97 -0.62882 - 44 ILE 91 GLY 95 -0.45639 - 45 ASP 92 ASP 94 -0.85922 - 46 ILE 96 ILE 114 -0.34007 - 47 LEU 97 THR 113 -0.58114 - 48 HIS 98 ILE 112 -0.59699 - 49 VAL 99 LYS 111 -0.46130 - 50 SER 100 GLN 110 -0.53916 - 51 ALA 101 LYS 108 -0.31327 - 52 LYS 102 GLY 107 -0.48128 - 53 ASP 103 ASN 105 -0.70350 - 54 LYS 115 SER 117 -0.88891 - 55 LEU 120 GLU 124 -0.43004 - 56 ASN 121 ASP 123 -1.07877 - 57 ASN 121 GLU 124 -0.61173 - 58 GLU 122 GLU 124 -1.48095 - 59 GLU 122 ILE 125 -0.56130 - 60 ASP 123 ILE 125 -1.14334 - 61 ASP 123 GLN 126 -0.51417 - 62 GLU 124 GLN 126 -1.59179 - 63 GLU 124 LYS 127 -0.69313 - 64 ILE 125 LYS 127 -1.51303 - 65 ILE 125 MET 128 -0.40384 - 66 GLN 126 MET 128 -1.15492 - 67 GLN 126 VAL 129 -0.61363 - 68 LYS 127 VAL 129 -1.49276 - 69 LYS 127 ARG 130 -0.47350 - 70 MET 128 ARG 130 -0.73177 - 71 MET 128 ASP 131 -0.39346 - 72 VAL 129 ASP 131 -1.04269 - 73 ARG 130 ALA 132 -0.57745 - 74 ASP 131 GLU 133 -1.40324 - 75 ASP 131 ALA 134 -0.44735 - 76 ALA 132 ALA 134 -0.91406 - 77 ALA 132 ASN 135 -0.55671 - 78 GLU 133 ASN 135 -1.33920 - 79 ASN 135 GLU 137 -1.34570 - 80 ASN 135 ALA 138 -0.52595 - 81 ALA 136 ALA 138 -1.04917 - 82 ALA 136 ASP 139 -0.51589 - 83 GLU 137 ASP 139 -1.68525 - 84 GLU 137 ARG 140 -0.59706 - 85 ALA 138 ARG 140 -1.24229 - 86 ALA 138 LYS 141 -0.60369 - 87 ASP 139 LYS 141 -1.23067 - 88 ASP 139 PHE 142 -0.43330 - 89 ARG 140 PHE 142 -0.77783 - 90 ARG 140 GLU 143 -0.49691 - 91 LYS 141 GLU 143 -1.54635 - 92 LYS 141 GLU 144 -0.41294 - 93 PHE 142 GLU 144 -0.83733 - 94 PHE 142 LEU 145 -0.37534 - 95 GLU 143 LEU 145 -1.39435 - 96 GLU 143 VAL 146 -0.39672 - 97 GLU 144 VAL 146 -0.75943 - 98 GLU 144 GLN 147 -0.35413 - 99 LEU 145 GLN 147 -1.04904 -100 LEU 145 THR 148 -0.37530 -101 VAL 146 THR 148 -0.72146 -102 VAL 146 ARG 149 -0.46616 -103 GLN 147 ARG 149 -1.23537 -104 GLN 147 ASN 150 -0.45139 -105 THR 148 ASN 150 -0.92548 -106 THR 148 GLN 151 -0.33802 -107 ARG 149 GLN 151 -1.43803 -108 ARG 149 GLY 152 -0.46495 -109 ASN 150 GLY 152 -1.01130 -110 ASN 150 ASP 153 -0.34689 -111 GLN 151 ASP 153 -1.14648 -112 GLN 151 HIS 154 -0.57165 -113 GLY 152 HIS 154 -1.74247 -114 GLY 152 LEU 155 -0.79553 -115 ASP 153 LEU 155 -1.35508 -116 ASP 153 LEU 156 -0.61409 -117 HIS 154 LEU 156 -1.11809 -118 HIS 154 HIS 157 -0.57186 -119 LEU 155 HIS 157 -1.00281 -120 LEU 155 SER 158 -0.47602 -121 LEU 156 SER 158 -0.87980 -122 LEU 156 THR 159 -0.47423 -123 HIS 157 THR 159 -0.94103 -124 SER 158 ARG 160 -0.56428 -125 SER 158 LYS 161 -0.39435 -126 THR 159 LYS 161 -1.35169 -127 THR 159 GLN 162 -0.34825 -128 ARG 160 GLN 162 -0.56016 -129 LYS 161 VAL 163 -1.33572 -130 LYS 161 GLU 164 -0.44030 -131 GLN 162 GLU 164 -0.96666 -132 GLN 162 GLU 165 -0.38774 -133 VAL 163 GLU 165 -1.25864 -134 VAL 163 ALA 166 -0.43783 -135 GLU 164 ALA 166 -1.18205 -136 ALA 166 ASP 168 -1.00964 -137 ALA 166 LYS 169 -0.48481 -138 GLY 167 LYS 169 -0.68471 -139 PRO 171 ASP 173 -1.19551 -140 PRO 171 ASP 174 -0.62648 -141 ALA 172 ASP 174 -1.37374 -142 ALA 172 LYS 175 -0.46520 -143 ASP 173 LYS 175 -0.85606 -144 ASP 174 THR 176 -0.81242 -145 ASP 174 ALA 177 -0.32918 -146 LYS 175 ALA 177 -0.90247 -147 LYS 175 ILE 178 -0.43147 -148 THR 176 ILE 178 -1.02340 -149 THR 176 GLU 179 -0.37714 -150 ALA 177 GLU 179 -0.93769 -151 ALA 177 SER 180 -0.48738 -152 ILE 178 SER 180 -1.29766 -153 ILE 178 ALA 181 -0.59431 -154 GLU 179 ALA 181 -1.09989 -155 GLU 179 LEU 182 -0.45222 -156 SER 180 LEU 182 -1.10145 -157 SER 180 THR 183 -0.44529 -158 ALA 181 THR 183 -1.09375 -159 ALA 181 ALA 184 -0.48568 -160 LEU 182 ALA 184 -1.14626 -161 LEU 182 LEU 185 -0.49247 -162 THR 183 LEU 185 -1.14266 -163 THR 183 GLU 186 -0.44241 -164 ALA 184 GLU 186 -1.13682 -165 ALA 184 THR 187 -0.59252 -166 LEU 185 THR 187 -1.37715 -167 LEU 185 ALA 188 -0.58387 -168 GLU 186 ALA 188 -1.12983 -169 GLU 186 LEU 189 -0.37400 -170 THR 187 LEU 189 -1.05282 -171 ALA 188 LYS 190 -0.70123 -172 ASP 193 ALA 195 -0.99959 -173 ASP 193 ALA 196 -0.40341 -174 LYS 194 ALA 196 -1.16188 -175 LYS 194 ILE 197 -0.58863 -176 ALA 195 ILE 197 -1.36203 -177 ALA 195 GLU 198 -0.80217 -178 ALA 196 GLU 198 -1.36357 -179 ALA 196 ALA 199 -0.47595 -180 ILE 197 ALA 199 -0.87817 -181 ILE 197 LYS 200 -0.47430 -182 GLU 198 LYS 200 -1.21735 -183 GLU 198 MET 201 -0.40396 -184 ALA 199 MET 201 -0.86996 -185 ALA 199 GLN 202 -0.39371 -186 LYS 200 GLN 202 -1.50524 -187 LYS 200 GLU 203 -0.52319 -188 MET 201 GLU 203 -1.19708 -189 MET 201 LEU 204 -0.55991 -190 GLN 202 LEU 204 -1.65809 -191 GLN 202 ALA 205 -0.78860 -192 GLU 203 ALA 205 -1.39728 -193 GLU 203 GLN 206 -0.38549 -194 LEU 204 GLN 206 -0.88837 -195 LEU 204 VAL 207 -0.34777 -196 ALA 205 VAL 207 -0.64166 -197 SER 208 LYS 210 -0.95035 -198 SER 208 LEU 211 -0.40136 -199 GLN 209 LEU 211 -0.88825 -200 GLN 209 MET 212 -0.36883 -201 LYS 210 MET 212 -1.18648 -202 LYS 210 GLU 213 -0.49783 -203 LEU 211 GLU 213 -1.35493 -204 LEU 211 ILE 214 -0.72348 -205 MET 212 ILE 214 -1.31084 -206 MET 212 ALA 215 -0.62383 -207 GLU 213 ALA 215 -1.04580 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.366381189223400 1 - roznica 0.366831040624157 1 - roznica 0.367283490113109 1 - roznica 0.367738180447434 1 - roznica 0.368194755468323 1 - roznica 0.368652859492880 1 - roznica 0.369112136604097 1 - roznica 0.369572229815177 1 - roznica 0.370032780171071 1 - roznica 0.370493425790043 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 ASN 45 PRO 77 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 ILE 51 PHE 70 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 SER 106 -180 LYS 102 GLY 107 -181 LYS 102 LYS 108 -182 ASP 103 ASN 105 -183 ASP 103 SER 106 -184 LYS 104 SER 106 -185 ASN 105 GLY 107 -186 ILE 114 ALA 116 -187 LYS 115 SER 117 -188 ALA 116 SER 118 -189 LEU 120 GLU 122 -190 LEU 120 ASP 123 -191 LEU 120 GLU 124 -192 ASN 121 ASP 123 -193 ASN 121 GLU 124 -194 ASN 121 ILE 125 -195 GLU 122 GLU 124 -196 GLU 122 ILE 125 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 GLU 137 LYS 141 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 173 -300 LEU 170 ASP 174 -301 PRO 171 ASP 173 -302 PRO 171 ASP 174 -303 PRO 171 LYS 175 -304 ALA 172 ASP 174 -305 ALA 172 LYS 175 -306 ASP 173 LYS 175 -307 ASP 173 THR 176 -308 ASP 174 THR 176 -309 ASP 174 ALA 177 -310 LYS 175 ALA 177 -311 LYS 175 ILE 178 -312 THR 176 ILE 178 -313 THR 176 GLU 179 -314 ALA 177 GLU 179 -315 ALA 177 SER 180 -316 ALA 177 ALA 181 -317 ILE 178 SER 180 -318 ILE 178 ALA 181 -319 ILE 178 LEU 182 -320 GLU 179 ALA 181 -321 GLU 179 LEU 182 -322 SER 180 LEU 182 -323 SER 180 THR 183 -324 ALA 181 THR 183 -325 ALA 181 ALA 184 -326 ALA 181 LEU 185 -327 LEU 182 ALA 184 -328 LEU 182 LEU 185 -329 THR 183 LEU 185 -330 THR 183 GLU 186 -331 THR 183 THR 187 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 LYS 194 ALA 196 -348 LYS 194 ILE 197 -349 LYS 194 GLU 198 -350 ALA 195 ILE 197 -351 ALA 195 GLU 198 -352 ALA 195 ALA 199 -353 ALA 196 GLU 198 -354 ALA 196 ALA 199 -355 ALA 196 LYS 200 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 ILE 197 MET 201 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLN 202 GLN 206 -371 GLU 203 ALA 205 -372 GLU 203 GLN 206 -373 LEU 204 GLN 206 -374 LEU 204 VAL 207 -375 ALA 205 VAL 207 -376 ALA 205 SER 208 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.153133075884 - VDW energy between peptide-group centers: -390.875246544802 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.53537 - 2 VAL 7 ASN 28 -0.57273 - 3 VAL 7 THR 29 -0.60082 - 4 PRO 9 LYS 27 -0.37511 - 5 LEU 10 ALA 26 -0.42207 - 6 LEU 10 GLN 55 -0.50213 - 7 SER 11 ILE 25 -0.73594 - 8 SER 11 GLN 55 -0.87283 - 9 LEU 12 THR 23 -0.49482 - 10 LEU 12 LEU 24 -0.39533 - 11 LEU 12 LEU 54 -0.68149 - 12 GLY 13 MET 21 -0.33238 - 13 GLY 13 THR 22 -0.42795 - 14 GLY 13 VAL 53 -0.56506 - 15 ILE 14 MET 21 -0.43161 - 16 GLU 15 GLY 19 -0.45809 - 17 GLU 15 VAL 20 -0.81949 - 18 THR 16 GLY 18 -1.28583 - 19 THR 16 LEU 221 -0.30271 - 20 GLY 19 ARG 60 -0.65975 - 21 VAL 20 LYS 59 -0.45131 - 22 VAL 20 ARG 60 -0.59426 - 23 ALA 26 ASN 28 -0.52225 - 24 PRO 32 ILE 91 -0.37255 - 25 THR 33 ASP 90 -0.48292 - 26 LYS 34 THR 88 -0.31974 - 27 LYS 34 PHE 89 -0.45632 - 28 HIS 35 THR 88 -0.44845 - 29 SER 36 VAL 87 -0.39344 - 30 PHE 39 ARG 219 -0.78355 - 31 SER 40 LEU 220 -0.33137 - 32 THR 41 ARG 80 -0.30166 - 33 THR 41 LEU 220 -0.33492 - 34 GLU 43 ASN 45 -0.73621 - 35 GLU 43 PRO 79 -0.60083 - 36 ASP 44 ALA 78 -0.30799 - 37 SER 47 ASP 73 -0.33402 - 38 SER 47 GLY 74 -0.36279 - 39 ALA 48 LEU 72 -0.45158 - 40 VAL 49 THR 223 -0.82482 - 41 SER 50 PHE 70 -0.76646 - 42 ILE 51 GLN 69 -1.00083 - 43 HIS 52 GLY 68 -0.63713 - 44 VAL 53 SER 66 -0.86516 - 45 LEU 54 ASN 64 -0.32160 - 46 LEU 54 LYS 65 -0.54127 - 47 GLN 55 ASN 64 -0.31594 - 48 ARG 60 ALA 62 -0.94527 - 49 ALA 61 ASP 63 -0.87096 - 50 ILE 85 ALA 101 -0.45712 - 51 ILE 85 LYS 102 -0.30401 - 52 GLU 86 ALA 101 -0.32982 - 53 PHE 89 HIS 98 -0.42233 - 54 ASP 90 LEU 97 -0.62287 - 55 ILE 91 GLY 95 -0.45626 - 56 ILE 91 ILE 96 -0.44406 - 57 ASP 92 ASP 94 -0.86032 - 58 ILE 96 ILE 114 -0.34031 - 59 LEU 97 THR 113 -0.58659 - 60 HIS 98 ILE 112 -0.59924 - 61 VAL 99 LYS 111 -0.46579 - 62 SER 100 GLU 109 -0.38370 - 63 SER 100 GLN 110 -0.54768 - 64 ALA 101 LYS 108 -0.31315 - 65 ALA 101 GLU 109 -0.30330 - 66 LYS 102 GLY 107 -0.47561 - 67 ASP 103 ASN 105 -0.71145 - 68 LYS 115 SER 117 -0.88713 - 69 LEU 120 GLU 124 -0.43499 - 70 ASN 121 ASP 123 -1.09445 - 71 ASN 121 GLU 124 -0.64515 - 72 GLU 122 GLU 124 -1.58164 - 73 GLU 122 ILE 125 -0.57382 - 74 ASP 123 ILE 125 -1.11170 - 75 ASP 123 GLN 126 -0.50206 - 76 GLU 124 GLN 126 -1.55316 - 77 GLU 124 LYS 127 -0.69379 - 78 ILE 125 LYS 127 -1.56581 - 79 ILE 125 MET 128 -0.40754 - 80 GLN 126 MET 128 -1.18836 - 81 GLN 126 VAL 129 -0.62334 - 82 LYS 127 VAL 129 -1.46631 - 83 LYS 127 ARG 130 -0.46665 - 84 MET 128 ARG 130 -0.72339 - 85 MET 128 ASP 131 -0.39166 - 86 VAL 129 ASP 131 -1.04885 - 87 ARG 130 ALA 132 -0.55815 - 88 ASP 131 GLU 133 -1.36008 - 89 ASP 131 ALA 134 -0.44422 - 90 ALA 132 ALA 134 -0.91343 - 91 ALA 132 ASN 135 -0.58867 - 92 GLU 133 ASN 135 -1.45517 - 93 ASN 135 GLU 137 -1.28689 - 94 ASN 135 ALA 138 -0.51285 - 95 ALA 136 ALA 138 -1.05154 - 96 ALA 136 ASP 139 -0.51953 - 97 GLU 137 ASP 139 -1.75380 - 98 GLU 137 ARG 140 -0.60860 - 99 ALA 138 ARG 140 -1.22283 -100 ALA 138 LYS 141 -0.60438 -101 ASP 139 LYS 141 -1.22624 -102 ASP 139 PHE 142 -0.42065 -103 ARG 140 PHE 142 -0.75884 -104 ARG 140 GLU 143 -0.49043 -105 LYS 141 GLU 143 -1.52363 -106 LYS 141 GLU 144 -0.41275 -107 PHE 142 GLU 144 -0.84634 -108 PHE 142 LEU 145 -0.37735 -109 GLU 143 LEU 145 -1.43447 -110 GLU 143 VAL 146 -0.40376 -111 GLU 144 VAL 146 -0.75483 -112 GLU 144 GLN 147 -0.35578 -113 LEU 145 GLN 147 -1.06059 -114 LEU 145 THR 148 -0.36959 -115 VAL 146 THR 148 -0.70797 -116 VAL 146 ARG 149 -0.45999 -117 GLN 147 ARG 149 -1.22697 -118 GLN 147 ASN 150 -0.44894 -119 THR 148 ASN 150 -0.91898 -120 THR 148 GLN 151 -0.33734 -121 ARG 149 GLN 151 -1.47283 -122 ARG 149 GLY 152 -0.47179 -123 ASN 150 GLY 152 -1.00800 -124 ASN 150 ASP 153 -0.34403 -125 GLN 151 ASP 153 -1.12998 -126 GLN 151 HIS 154 -0.56937 -127 GLY 152 HIS 154 -1.75648 -128 GLY 152 LEU 155 -0.80127 -129 ASP 153 LEU 155 -1.36307 -130 ASP 153 LEU 156 -0.62248 -131 HIS 154 LEU 156 -1.13124 -132 HIS 154 HIS 157 -0.57190 -133 LEU 155 HIS 157 -0.99954 -134 LEU 155 SER 158 -0.47117 -135 LEU 156 SER 158 -0.87783 -136 LEU 156 THR 159 -0.47640 -137 HIS 157 THR 159 -0.93845 -138 SER 158 ARG 160 -0.55108 -139 SER 158 LYS 161 -0.38754 -140 THR 159 LYS 161 -1.34333 -141 THR 159 GLN 162 -0.34995 -142 ARG 160 GLN 162 -0.56240 -143 LYS 161 VAL 163 -1.37733 -144 LYS 161 GLU 164 -0.44502 -145 GLN 162 GLU 164 -0.94409 -146 GLN 162 GLU 165 -0.37971 -147 VAL 163 GLU 165 -1.24264 -148 VAL 163 ALA 166 -0.43661 -149 GLU 164 ALA 166 -1.21367 -150 ALA 166 ASP 168 -1.00730 -151 ALA 166 LYS 169 -0.48439 -152 GLY 167 LYS 169 -0.68561 -153 PRO 171 ASP 173 -1.18906 -154 PRO 171 ASP 174 -0.62393 -155 ALA 172 ASP 174 -1.36505 -156 ALA 172 LYS 175 -0.46313 -157 ASP 173 LYS 175 -0.85622 -158 ASP 174 THR 176 -0.81559 -159 ASP 174 ALA 177 -0.32883 -160 LYS 175 ALA 177 -0.90341 -161 LYS 175 ILE 178 -0.43298 -162 THR 176 ILE 178 -1.02336 -163 THR 176 GLU 179 -0.37737 -164 ALA 177 GLU 179 -0.95095 -165 ALA 177 SER 180 -0.48970 -166 ILE 178 SER 180 -1.29378 -167 ILE 178 ALA 181 -0.59440 -168 GLU 179 ALA 181 -1.10698 -169 GLU 179 LEU 182 -0.45169 -170 SER 180 LEU 182 -1.10801 -171 SER 180 THR 183 -0.44558 -172 ALA 181 THR 183 -1.08876 -173 ALA 181 ALA 184 -0.48223 -174 LEU 182 ALA 184 -1.14490 -175 LEU 182 LEU 185 -0.48967 -176 THR 183 LEU 185 -1.13130 -177 THR 183 GLU 186 -0.44267 -178 ALA 184 GLU 186 -1.14431 -179 ALA 184 THR 187 -0.59358 -180 LEU 185 THR 187 -1.37396 -181 LEU 185 ALA 188 -0.58338 -182 GLU 186 ALA 188 -1.12306 -183 GLU 186 LEU 189 -0.37504 -184 THR 187 LEU 189 -1.06110 -185 ALA 188 LYS 190 -0.69927 -186 ASP 193 ALA 195 -0.99614 -187 ASP 193 ALA 196 -0.40128 -188 LYS 194 ALA 196 -1.15413 -189 LYS 194 ILE 197 -0.59038 -190 ALA 195 ILE 197 -1.36533 -191 ALA 195 GLU 198 -0.80892 -192 ALA 196 GLU 198 -1.36960 -193 ALA 196 ALA 199 -0.47960 -194 ILE 197 ALA 199 -0.87784 -195 ILE 197 LYS 200 -0.47404 -196 GLU 198 LYS 200 -1.21115 -197 GLU 198 MET 201 -0.40351 -198 ALA 199 MET 201 -0.87007 -199 ALA 199 GLN 202 -0.39393 -200 LYS 200 GLN 202 -1.51583 -201 LYS 200 GLU 203 -0.52341 -202 MET 201 GLU 203 -1.18696 -203 MET 201 LEU 204 -0.55940 -204 GLN 202 LEU 204 -1.65061 -205 GLN 202 ALA 205 -0.79426 -206 GLU 203 ALA 205 -1.41126 -207 GLU 203 GLN 206 -0.38797 -208 LEU 204 GLN 206 -0.88208 -209 LEU 204 VAL 207 -0.34617 -210 ALA 205 VAL 207 -0.63957 -211 SER 208 LYS 210 -0.95906 -212 SER 208 LEU 211 -0.40244 -213 GLN 209 LEU 211 -0.88187 -214 GLN 209 MET 212 -0.36948 -215 LYS 210 MET 212 -1.20313 -216 LYS 210 GLU 213 -0.50334 -217 LEU 211 GLU 213 -1.35816 -218 LEU 211 ILE 214 -0.73231 -219 MET 212 ILE 214 -1.32040 -220 MET 212 ALA 215 -0.62347 -221 GLU 213 ALA 215 -1.03706 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.53537 - 2 VAL 7 THR 29 -0.60082 - 3 PRO 9 LYS 27 -0.37511 - 4 LEU 10 ALA 26 -0.42207 - 5 SER 11 ILE 25 -0.73594 - 6 SER 11 GLN 55 -0.87283 - 7 LEU 12 THR 23 -0.49482 - 8 LEU 12 LEU 54 -0.68149 - 9 GLY 13 THR 22 -0.42795 - 10 GLY 13 VAL 53 -0.56506 - 11 ILE 14 MET 21 -0.43161 - 12 GLU 15 VAL 20 -0.81949 - 13 THR 16 GLY 18 -1.28583 - 14 THR 16 LEU 221 -0.30271 - 15 GLY 19 ARG 60 -0.65975 - 16 VAL 20 LYS 59 -0.45131 - 17 ALA 26 ASN 28 -0.52225 - 18 PRO 32 ILE 91 -0.37255 - 19 THR 33 ASP 90 -0.48292 - 20 LYS 34 PHE 89 -0.45632 - 21 HIS 35 THR 88 -0.44845 - 22 SER 36 VAL 87 -0.39344 - 23 PHE 39 ARG 219 -0.78355 - 24 THR 41 ARG 80 -0.30166 - 25 THR 41 LEU 220 -0.33492 - 26 GLU 43 ASN 45 -0.73621 - 27 GLU 43 PRO 79 -0.60083 - 28 ASP 44 ALA 78 -0.30799 - 29 SER 47 GLY 74 -0.36279 - 30 ALA 48 LEU 72 -0.45158 - 31 VAL 49 THR 223 -0.82482 - 32 SER 50 PHE 70 -0.76646 - 33 ILE 51 GLN 69 -1.00083 - 34 HIS 52 GLY 68 -0.63713 - 35 VAL 53 SER 66 -0.86516 - 36 LEU 54 LYS 65 -0.54127 - 37 GLN 55 ASN 64 -0.31594 - 38 ARG 60 ALA 62 -0.94527 - 39 ALA 61 ASP 63 -0.87096 - 40 ILE 85 ALA 101 -0.45712 - 41 PHE 89 HIS 98 -0.42233 - 42 ASP 90 LEU 97 -0.62287 - 43 ILE 91 GLY 95 -0.45626 - 44 ASP 92 ASP 94 -0.86032 - 45 ILE 96 ILE 114 -0.34031 - 46 LEU 97 THR 113 -0.58659 - 47 HIS 98 ILE 112 -0.59924 - 48 VAL 99 LYS 111 -0.46579 - 49 SER 100 GLN 110 -0.54768 - 50 ALA 101 LYS 108 -0.31315 - 51 LYS 102 GLY 107 -0.47561 - 52 ASP 103 ASN 105 -0.71145 - 53 LYS 115 SER 117 -0.88713 - 54 LEU 120 GLU 124 -0.43499 - 55 ASN 121 ASP 123 -1.09445 - 56 ASN 121 GLU 124 -0.64515 - 57 GLU 122 GLU 124 -1.58164 - 58 GLU 122 ILE 125 -0.57382 - 59 ASP 123 ILE 125 -1.11170 - 60 ASP 123 GLN 126 -0.50206 - 61 GLU 124 GLN 126 -1.55316 - 62 GLU 124 LYS 127 -0.69379 - 63 ILE 125 LYS 127 -1.56581 - 64 ILE 125 MET 128 -0.40754 - 65 GLN 126 MET 128 -1.18836 - 66 GLN 126 VAL 129 -0.62334 - 67 LYS 127 VAL 129 -1.46631 - 68 LYS 127 ARG 130 -0.46665 - 69 MET 128 ARG 130 -0.72339 - 70 MET 128 ASP 131 -0.39166 - 71 VAL 129 ASP 131 -1.04885 - 72 ARG 130 ALA 132 -0.55815 - 73 ASP 131 GLU 133 -1.36008 - 74 ASP 131 ALA 134 -0.44422 - 75 ALA 132 ALA 134 -0.91343 - 76 ALA 132 ASN 135 -0.58867 - 77 GLU 133 ASN 135 -1.45517 - 78 ASN 135 GLU 137 -1.28689 - 79 ASN 135 ALA 138 -0.51285 - 80 ALA 136 ALA 138 -1.05154 - 81 ALA 136 ASP 139 -0.51953 - 82 GLU 137 ASP 139 -1.75380 - 83 GLU 137 ARG 140 -0.60860 - 84 ALA 138 ARG 140 -1.22283 - 85 ALA 138 LYS 141 -0.60438 - 86 ASP 139 LYS 141 -1.22624 - 87 ASP 139 PHE 142 -0.42065 - 88 ARG 140 PHE 142 -0.75884 - 89 ARG 140 GLU 143 -0.49043 - 90 LYS 141 GLU 143 -1.52363 - 91 LYS 141 GLU 144 -0.41275 - 92 PHE 142 GLU 144 -0.84634 - 93 PHE 142 LEU 145 -0.37735 - 94 GLU 143 LEU 145 -1.43447 - 95 GLU 143 VAL 146 -0.40376 - 96 GLU 144 VAL 146 -0.75483 - 97 GLU 144 GLN 147 -0.35578 - 98 LEU 145 GLN 147 -1.06059 - 99 LEU 145 THR 148 -0.36959 -100 VAL 146 THR 148 -0.70797 -101 VAL 146 ARG 149 -0.45999 -102 GLN 147 ARG 149 -1.22697 -103 GLN 147 ASN 150 -0.44894 -104 THR 148 ASN 150 -0.91898 -105 THR 148 GLN 151 -0.33734 -106 ARG 149 GLN 151 -1.47283 -107 ARG 149 GLY 152 -0.47179 -108 ASN 150 GLY 152 -1.00800 -109 ASN 150 ASP 153 -0.34403 -110 GLN 151 ASP 153 -1.12998 -111 GLN 151 HIS 154 -0.56937 -112 GLY 152 HIS 154 -1.75648 -113 GLY 152 LEU 155 -0.80127 -114 ASP 153 LEU 155 -1.36307 -115 ASP 153 LEU 156 -0.62248 -116 HIS 154 LEU 156 -1.13124 -117 HIS 154 HIS 157 -0.57190 -118 LEU 155 HIS 157 -0.99954 -119 LEU 155 SER 158 -0.47117 -120 LEU 156 SER 158 -0.87783 -121 LEU 156 THR 159 -0.47640 -122 HIS 157 THR 159 -0.93845 -123 SER 158 ARG 160 -0.55108 -124 SER 158 LYS 161 -0.38754 -125 THR 159 LYS 161 -1.34333 -126 THR 159 GLN 162 -0.34995 -127 ARG 160 GLN 162 -0.56240 -128 LYS 161 VAL 163 -1.37733 -129 LYS 161 GLU 164 -0.44502 -130 GLN 162 GLU 164 -0.94409 -131 GLN 162 GLU 165 -0.37971 -132 VAL 163 GLU 165 -1.24264 -133 VAL 163 ALA 166 -0.43661 -134 GLU 164 ALA 166 -1.21367 -135 ALA 166 ASP 168 -1.00730 -136 ALA 166 LYS 169 -0.48439 -137 GLY 167 LYS 169 -0.68561 -138 PRO 171 ASP 173 -1.18906 -139 PRO 171 ASP 174 -0.62393 -140 ALA 172 ASP 174 -1.36505 -141 ALA 172 LYS 175 -0.46313 -142 ASP 173 LYS 175 -0.85622 -143 ASP 174 THR 176 -0.81559 -144 ASP 174 ALA 177 -0.32883 -145 LYS 175 ALA 177 -0.90341 -146 LYS 175 ILE 178 -0.43298 -147 THR 176 ILE 178 -1.02336 -148 THR 176 GLU 179 -0.37737 -149 ALA 177 GLU 179 -0.95095 -150 ALA 177 SER 180 -0.48970 -151 ILE 178 SER 180 -1.29378 -152 ILE 178 ALA 181 -0.59440 -153 GLU 179 ALA 181 -1.10698 -154 GLU 179 LEU 182 -0.45169 -155 SER 180 LEU 182 -1.10801 -156 SER 180 THR 183 -0.44558 -157 ALA 181 THR 183 -1.08876 -158 ALA 181 ALA 184 -0.48223 -159 LEU 182 ALA 184 -1.14490 -160 LEU 182 LEU 185 -0.48967 -161 THR 183 LEU 185 -1.13130 -162 THR 183 GLU 186 -0.44267 -163 ALA 184 GLU 186 -1.14431 -164 ALA 184 THR 187 -0.59358 -165 LEU 185 THR 187 -1.37396 -166 LEU 185 ALA 188 -0.58338 -167 GLU 186 ALA 188 -1.12306 -168 GLU 186 LEU 189 -0.37504 -169 THR 187 LEU 189 -1.06110 -170 ALA 188 LYS 190 -0.69927 -171 ASP 193 ALA 195 -0.99614 -172 ASP 193 ALA 196 -0.40128 -173 LYS 194 ALA 196 -1.15413 -174 LYS 194 ILE 197 -0.59038 -175 ALA 195 ILE 197 -1.36533 -176 ALA 195 GLU 198 -0.80892 -177 ALA 196 GLU 198 -1.36960 -178 ALA 196 ALA 199 -0.47960 -179 ILE 197 ALA 199 -0.87784 -180 ILE 197 LYS 200 -0.47404 -181 GLU 198 LYS 200 -1.21115 -182 GLU 198 MET 201 -0.40351 -183 ALA 199 MET 201 -0.87007 -184 ALA 199 GLN 202 -0.39393 -185 LYS 200 GLN 202 -1.51583 -186 LYS 200 GLU 203 -0.52341 -187 MET 201 GLU 203 -1.18696 -188 MET 201 LEU 204 -0.55940 -189 GLN 202 LEU 204 -1.65061 -190 GLN 202 ALA 205 -0.79426 -191 GLU 203 ALA 205 -1.41126 -192 GLU 203 GLN 206 -0.38797 -193 LEU 204 GLN 206 -0.88208 -194 LEU 204 VAL 207 -0.34617 -195 ALA 205 VAL 207 -0.63957 -196 SER 208 LYS 210 -0.95906 -197 SER 208 LEU 211 -0.40244 -198 GLN 209 LEU 211 -0.88187 -199 GLN 209 MET 212 -0.36948 -200 LYS 210 MET 212 -1.20313 -201 LYS 210 GLU 213 -0.50334 -202 LEU 211 GLU 213 -1.35816 -203 LEU 211 ILE 214 -0.73231 -204 MET 212 ILE 214 -1.32040 -205 MET 212 ALA 215 -0.62347 -206 GLU 213 ALA 215 -1.03706 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.370953753651304 1 - roznica 0.371413440562084 1 - roznica 0.371872110067980 1 - roznica 0.372329378969173 1 - roznica 0.372784856500627 1 - roznica 0.373238143626355 1 - roznica 0.373688832427185 1 - roznica 0.374136505661402 1 - roznica 0.374580736466990 1 - roznica 0.375021088240021 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 GLU 43 ARG 80 - 95 ASP 44 GLN 46 - 96 ASP 44 PRO 77 - 97 ASP 44 ALA 78 - 98 ASP 44 PRO 79 - 99 ASN 45 SER 47 -100 ASN 45 PRO 77 -101 GLN 46 ALA 48 -102 SER 47 ASP 73 -103 SER 47 GLY 74 -104 ALA 48 ASN 71 -105 ALA 48 LEU 72 -106 ALA 48 ASP 73 -107 ALA 48 THR 223 -108 VAL 49 PHE 70 -109 VAL 49 ASN 71 -110 VAL 49 LEU 222 -111 VAL 49 THR 223 -112 SER 50 GLN 69 -113 SER 50 PHE 70 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 ILE 51 PHE 70 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 PRO 79 GLY 81 -140 ARG 80 MET 82 -141 GLY 81 PRO 83 -142 ILE 85 ALA 101 -143 ILE 85 LYS 102 -144 GLU 86 SER 100 -145 GLU 86 ALA 101 -146 VAL 87 VAL 99 -147 VAL 87 SER 100 -148 THR 88 HIS 98 -149 THR 88 VAL 99 -150 PHE 89 LEU 97 -151 PHE 89 HIS 98 -152 ASP 90 ILE 96 -153 ASP 90 LEU 97 -154 ILE 91 ALA 93 -155 ILE 91 ASP 94 -156 ILE 91 GLY 95 -157 ILE 91 ILE 96 -158 ILE 91 LEU 97 -159 ASP 92 ASP 94 -160 ASP 92 GLY 95 -161 ALA 93 GLY 95 -162 ASP 94 ILE 96 -163 GLY 95 LYS 115 -164 ILE 96 THR 113 -165 ILE 96 ILE 114 -166 ILE 96 LYS 115 -167 LEU 97 ILE 112 -168 LEU 97 THR 113 -169 HIS 98 LYS 111 -170 HIS 98 ILE 112 -171 HIS 98 THR 113 -172 VAL 99 GLN 110 -173 VAL 99 LYS 111 -174 SER 100 GLU 109 -175 SER 100 GLN 110 -176 ALA 101 LYS 108 -177 ALA 101 GLU 109 -178 LYS 102 LYS 104 -179 LYS 102 SER 106 -180 LYS 102 GLY 107 -181 LYS 102 LYS 108 -182 ASP 103 ASN 105 -183 ASP 103 SER 106 -184 LYS 104 SER 106 -185 ASN 105 GLY 107 -186 SER 106 LYS 108 -187 ILE 114 ALA 116 -188 LYS 115 SER 117 -189 ALA 116 SER 118 -190 LEU 120 GLU 122 -191 LEU 120 ASP 123 -192 LEU 120 GLU 124 -193 ASN 121 ASP 123 -194 ASN 121 GLU 124 -195 ASN 121 ILE 125 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 GLU 122 GLN 126 -199 ASP 123 ILE 125 -200 ASP 123 GLN 126 -201 ASP 123 LYS 127 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 VAL 129 ASP 131 -215 VAL 129 ALA 132 -216 ARG 130 ALA 132 -217 ARG 130 GLU 133 -218 ASP 131 GLU 133 -219 ASP 131 ALA 134 -220 ASP 131 ASN 135 -221 ALA 132 ALA 134 -222 ALA 132 ASN 135 -223 GLU 133 ASN 135 -224 ALA 134 ALA 136 -225 ASN 135 GLU 137 -226 ASN 135 ALA 138 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 GLU 137 ASP 139 -230 GLU 137 ARG 140 -231 GLU 137 LYS 141 -232 ALA 138 ARG 140 -233 ALA 138 LYS 141 -234 ALA 138 PHE 142 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ASP 139 GLU 143 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 LYS 141 GLU 143 -241 LYS 141 GLU 144 -242 PHE 142 GLU 144 -243 PHE 142 LEU 145 -244 GLU 143 LEU 145 -245 GLU 143 VAL 146 -246 GLU 144 VAL 146 -247 GLU 144 GLN 147 -248 LEU 145 GLN 147 -249 LEU 145 THR 148 -250 LEU 145 ARG 149 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 THR 183 THR 187 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 ILE 197 MET 201 -360 GLU 198 LYS 200 -361 GLU 198 MET 201 -362 ALA 199 MET 201 -363 ALA 199 GLN 202 -364 LYS 200 GLN 202 -365 LYS 200 GLU 203 -366 MET 201 GLU 203 -367 MET 201 LEU 204 -368 MET 201 ALA 205 -369 GLN 202 LEU 204 -370 GLN 202 ALA 205 -371 GLN 202 GLN 206 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 ALA 205 SER 208 -378 GLN 206 SER 208 -379 VAL 207 GLN 209 -380 SER 208 LYS 210 -381 SER 208 LEU 211 -382 GLN 209 LEU 211 -383 GLN 209 MET 212 -384 LYS 210 MET 212 -385 LYS 210 GLU 213 -386 LYS 210 ILE 214 -387 LEU 211 GLU 213 -388 LEU 211 ILE 214 -389 LEU 211 ALA 215 -390 MET 212 ILE 214 -391 MET 212 ALA 215 -392 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.384786782393 - VDW energy between peptide-group centers: -389.754679826527 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.52833 - 2 VAL 7 ASN 28 -0.57364 - 3 VAL 7 THR 29 -0.60186 - 4 PRO 9 LYS 27 -0.37316 - 5 LEU 10 ALA 26 -0.42039 - 6 LEU 10 GLN 55 -0.49895 - 7 SER 11 ILE 25 -0.73131 - 8 SER 11 GLN 55 -0.87066 - 9 LEU 12 THR 23 -0.49438 - 10 LEU 12 LEU 24 -0.39372 - 11 LEU 12 LEU 54 -0.67719 - 12 GLY 13 MET 21 -0.33752 - 13 GLY 13 THR 22 -0.43611 - 14 GLY 13 VAL 53 -0.56443 - 15 ILE 14 MET 21 -0.43607 - 16 GLU 15 GLY 19 -0.45572 - 17 GLU 15 VAL 20 -0.81685 - 18 THR 16 GLY 18 -1.27683 - 19 THR 16 LEU 221 -0.30131 - 20 GLY 19 ARG 60 -0.65324 - 21 VAL 20 LYS 59 -0.45321 - 22 VAL 20 ARG 60 -0.58870 - 23 ALA 26 ASN 28 -0.52330 - 24 PRO 32 ILE 91 -0.36961 - 25 THR 33 ASP 90 -0.48311 - 26 LYS 34 THR 88 -0.31782 - 27 LYS 34 PHE 89 -0.45394 - 28 HIS 35 THR 88 -0.44481 - 29 SER 36 VAL 87 -0.39309 - 30 PHE 39 ARG 219 -0.78173 - 31 SER 40 LEU 220 -0.33404 - 32 THR 41 ARG 80 -0.30140 - 33 THR 41 LEU 220 -0.33848 - 34 GLU 43 ASN 45 -0.73230 - 35 GLU 43 PRO 79 -0.63443 - 36 ASP 44 ALA 78 -0.31023 - 37 SER 47 ASP 73 -0.33225 - 38 SER 47 GLY 74 -0.36151 - 39 ALA 48 LEU 72 -0.45438 - 40 VAL 49 THR 223 -0.82718 - 41 SER 50 PHE 70 -0.76912 - 42 ILE 51 GLN 69 -1.00487 - 43 HIS 52 GLY 68 -0.64025 - 44 VAL 53 SER 66 -0.86481 - 45 LEU 54 ASN 64 -0.32327 - 46 LEU 54 LYS 65 -0.53864 - 47 GLN 55 ASN 64 -0.31731 - 48 ARG 60 ALA 62 -0.95161 - 49 ALA 61 ASP 63 -0.87119 - 50 ILE 85 ALA 101 -0.45369 - 51 ILE 85 LYS 102 -0.30421 - 52 GLU 86 ALA 101 -0.33020 - 53 PHE 89 HIS 98 -0.42047 - 54 ASP 90 LEU 97 -0.61737 - 55 ILE 91 GLY 95 -0.45614 - 56 ILE 91 ILE 96 -0.44578 - 57 ASP 92 ASP 94 -0.86265 - 58 ILE 96 ILE 114 -0.34081 - 59 LEU 97 THR 113 -0.59190 - 60 HIS 98 ILE 112 -0.60118 - 61 VAL 99 LYS 111 -0.47101 - 62 SER 100 GLU 109 -0.38743 - 63 SER 100 GLN 110 -0.55516 - 64 ALA 101 LYS 108 -0.31329 - 65 ALA 101 GLU 109 -0.30558 - 66 LYS 102 GLY 107 -0.47025 - 67 ASP 103 ASN 105 -0.72127 - 68 LYS 115 SER 117 -0.88690 - 69 LEU 120 GLU 124 -0.43923 - 70 ASN 121 ASP 123 -1.10587 - 71 ASN 121 GLU 124 -0.67730 - 72 GLU 122 GLU 124 -1.67886 - 73 GLU 122 ILE 125 -0.58641 - 74 ASP 123 ILE 125 -1.08417 - 75 ASP 123 GLN 126 -0.49150 - 76 GLU 124 GLN 126 -1.51379 - 77 GLU 124 LYS 127 -0.69456 - 78 ILE 125 LYS 127 -1.61142 - 79 ILE 125 MET 128 -0.41071 - 80 GLN 126 MET 128 -1.21812 - 81 GLN 126 VAL 129 -0.63108 - 82 LYS 127 VAL 129 -1.42975 - 83 LYS 127 ARG 130 -0.45914 - 84 MET 128 ARG 130 -0.71507 - 85 MET 128 ASP 131 -0.39095 - 86 VAL 129 ASP 131 -1.05396 - 87 ARG 130 ALA 132 -0.54192 - 88 ASP 131 GLU 133 -1.31106 - 89 ASP 131 ALA 134 -0.43933 - 90 ALA 132 ALA 134 -0.90900 - 91 ALA 132 ASN 135 -0.62027 - 92 GLU 133 ASN 135 -1.57745 - 93 ASN 135 GLU 137 -1.22756 - 94 ASN 135 ALA 138 -0.50025 - 95 ALA 136 ALA 138 -1.05346 - 96 ALA 136 ASP 139 -0.52259 - 97 GLU 137 ASP 139 -1.81708 - 98 GLU 137 ARG 140 -0.61888 - 99 ALA 138 ARG 140 -1.20584 -100 ALA 138 LYS 141 -0.60505 -101 ASP 139 LYS 141 -1.22020 -102 ASP 139 PHE 142 -0.41000 -103 ARG 140 PHE 142 -0.74516 -104 ARG 140 GLU 143 -0.48431 -105 LYS 141 GLU 143 -1.49304 -106 LYS 141 GLU 144 -0.41215 -107 PHE 142 GLU 144 -0.85558 -108 PHE 142 LEU 145 -0.37828 -109 GLU 143 LEU 145 -1.47179 -110 GLU 143 VAL 146 -0.41081 -111 GLU 144 VAL 146 -0.75183 -112 GLU 144 GLN 147 -0.35724 -113 LEU 145 GLN 147 -1.07009 -114 LEU 145 THR 148 -0.36484 -115 VAL 146 THR 148 -0.69817 -116 VAL 146 ARG 149 -0.45391 -117 GLN 147 ARG 149 -1.21386 -118 GLN 147 ASN 150 -0.44612 -119 THR 148 ASN 150 -0.91186 -120 THR 148 GLN 151 -0.33679 -121 ARG 149 GLN 151 -1.50980 -122 ARG 149 GLY 152 -0.47850 -123 ASN 150 GLY 152 -1.00309 -124 ASN 150 ASP 153 -0.34124 -125 GLN 151 ASP 153 -1.11426 -126 GLN 151 HIS 154 -0.56685 -127 GLY 152 HIS 154 -1.77446 -128 GLY 152 LEU 155 -0.80728 -129 ASP 153 LEU 155 -1.37159 -130 ASP 153 LEU 156 -0.63078 -131 HIS 154 LEU 156 -1.14471 -132 HIS 154 HIS 157 -0.57248 -133 LEU 155 HIS 157 -0.99840 -134 LEU 155 SER 158 -0.46676 -135 LEU 156 SER 158 -0.87465 -136 LEU 156 THR 159 -0.47809 -137 HIS 157 THR 159 -0.93390 -138 SER 158 ARG 160 -0.54057 -139 SER 158 LYS 161 -0.38060 -140 THR 159 LYS 161 -1.32585 -141 THR 159 GLN 162 -0.35112 -142 ARG 160 GLN 162 -0.56447 -143 LYS 161 VAL 163 -1.42252 -144 LYS 161 GLU 164 -0.45025 -145 GLN 162 GLU 164 -0.91873 -146 GLN 162 GLU 165 -0.37213 -147 VAL 163 GLU 165 -1.22713 -148 VAL 163 ALA 166 -0.43581 -149 GLU 164 ALA 166 -1.23914 -150 ALA 166 ASP 168 -1.00384 -151 ALA 166 LYS 169 -0.48506 -152 GLY 167 LYS 169 -0.68708 -153 PRO 171 ASP 173 -1.18300 -154 PRO 171 ASP 174 -0.62073 -155 ALA 172 ASP 174 -1.35310 -156 ALA 172 LYS 175 -0.46145 -157 ASP 173 LYS 175 -0.85900 -158 ASP 174 THR 176 -0.81716 -159 ASP 174 ALA 177 -0.32866 -160 LYS 175 ALA 177 -0.90320 -161 LYS 175 ILE 178 -0.43413 -162 THR 176 ILE 178 -1.02398 -163 THR 176 GLU 179 -0.37784 -164 ALA 177 GLU 179 -0.96248 -165 ALA 177 SER 180 -0.49272 -166 ILE 178 SER 180 -1.29263 -167 ILE 178 ALA 181 -0.59416 -168 GLU 179 ALA 181 -1.10908 -169 GLU 179 LEU 182 -0.45041 -170 SER 180 LEU 182 -1.11037 -171 SER 180 THR 183 -0.44558 -172 ALA 181 THR 183 -1.08497 -173 ALA 181 ALA 184 -0.47938 -174 LEU 182 ALA 184 -1.14279 -175 LEU 182 LEU 185 -0.48682 -176 THR 183 LEU 185 -1.12081 -177 THR 183 GLU 186 -0.44297 -178 ALA 184 GLU 186 -1.15182 -179 ALA 184 THR 187 -0.59507 -180 LEU 185 THR 187 -1.37499 -181 LEU 185 ALA 188 -0.58389 -182 GLU 186 ALA 188 -1.11697 -183 GLU 186 LEU 189 -0.37562 -184 THR 187 LEU 189 -1.06966 -185 ALA 188 LYS 190 -0.69725 -186 ASP 193 ALA 195 -0.99495 -187 ASP 193 ALA 196 -0.39962 -188 LYS 194 ALA 196 -1.14802 -189 LYS 194 ILE 197 -0.59173 -190 ALA 195 ILE 197 -1.36813 -191 ALA 195 GLU 198 -0.81565 -192 ALA 196 GLU 198 -1.37550 -193 ALA 196 ALA 199 -0.48329 -194 ILE 197 ALA 199 -0.88012 -195 ILE 197 LYS 200 -0.47339 -196 GLU 198 LYS 200 -1.19928 -197 GLU 198 MET 201 -0.40270 -198 ALA 199 MET 201 -0.87302 -199 ALA 199 GLN 202 -0.39415 -200 LYS 200 GLN 202 -1.52984 -201 LYS 200 GLU 203 -0.52455 -202 MET 201 GLU 203 -1.17911 -203 MET 201 LEU 204 -0.55895 -204 GLN 202 LEU 204 -1.64450 -205 GLN 202 ALA 205 -0.79915 -206 GLU 203 ALA 205 -1.42207 -207 GLU 203 GLN 206 -0.39065 -208 LEU 204 GLN 206 -0.87791 -209 LEU 204 VAL 207 -0.34434 -210 ALA 205 VAL 207 -0.63712 -211 SER 208 LYS 210 -0.96897 -212 SER 208 LEU 211 -0.40402 -213 GLN 209 LEU 211 -0.87634 -214 GLN 209 MET 212 -0.36982 -215 LYS 210 MET 212 -1.21646 -216 LYS 210 GLU 213 -0.50854 -217 LEU 211 GLU 213 -1.36185 -218 LEU 211 ILE 214 -0.74126 -219 MET 212 ILE 214 -1.33098 -220 MET 212 ALA 215 -0.62298 -221 GLU 213 ALA 215 -1.02706 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.52833 - 2 VAL 7 THR 29 -0.60186 - 3 PRO 9 LYS 27 -0.37316 - 4 LEU 10 ALA 26 -0.42039 - 5 SER 11 ILE 25 -0.73131 - 6 SER 11 GLN 55 -0.87066 - 7 LEU 12 THR 23 -0.49438 - 8 LEU 12 LEU 54 -0.67719 - 9 GLY 13 THR 22 -0.43611 - 10 GLY 13 VAL 53 -0.56443 - 11 ILE 14 MET 21 -0.43607 - 12 GLU 15 VAL 20 -0.81685 - 13 THR 16 GLY 18 -1.27683 - 14 THR 16 LEU 221 -0.30131 - 15 GLY 19 ARG 60 -0.65324 - 16 VAL 20 LYS 59 -0.45321 - 17 ALA 26 ASN 28 -0.52330 - 18 PRO 32 ILE 91 -0.36961 - 19 THR 33 ASP 90 -0.48311 - 20 LYS 34 PHE 89 -0.45394 - 21 HIS 35 THR 88 -0.44481 - 22 SER 36 VAL 87 -0.39309 - 23 PHE 39 ARG 219 -0.78173 - 24 THR 41 ARG 80 -0.30140 - 25 THR 41 LEU 220 -0.33848 - 26 GLU 43 ASN 45 -0.73230 - 27 GLU 43 PRO 79 -0.63443 - 28 ASP 44 ALA 78 -0.31023 - 29 SER 47 GLY 74 -0.36151 - 30 ALA 48 LEU 72 -0.45438 - 31 VAL 49 THR 223 -0.82718 - 32 SER 50 PHE 70 -0.76912 - 33 ILE 51 GLN 69 -1.00487 - 34 HIS 52 GLY 68 -0.64025 - 35 VAL 53 SER 66 -0.86481 - 36 LEU 54 LYS 65 -0.53864 - 37 GLN 55 ASN 64 -0.31731 - 38 ARG 60 ALA 62 -0.95161 - 39 ALA 61 ASP 63 -0.87119 - 40 ILE 85 ALA 101 -0.45369 - 41 PHE 89 HIS 98 -0.42047 - 42 ASP 90 LEU 97 -0.61737 - 43 ILE 91 GLY 95 -0.45614 - 44 ASP 92 ASP 94 -0.86265 - 45 ILE 96 ILE 114 -0.34081 - 46 LEU 97 THR 113 -0.59190 - 47 HIS 98 ILE 112 -0.60118 - 48 VAL 99 LYS 111 -0.47101 - 49 SER 100 GLN 110 -0.55516 - 50 ALA 101 LYS 108 -0.31329 - 51 LYS 102 GLY 107 -0.47025 - 52 ASP 103 ASN 105 -0.72127 - 53 LYS 115 SER 117 -0.88690 - 54 LEU 120 GLU 124 -0.43923 - 55 ASN 121 ASP 123 -1.10587 - 56 ASN 121 GLU 124 -0.67730 - 57 GLU 122 GLU 124 -1.67886 - 58 GLU 122 ILE 125 -0.58641 - 59 ASP 123 ILE 125 -1.08417 - 60 ASP 123 GLN 126 -0.49150 - 61 GLU 124 GLN 126 -1.51379 - 62 GLU 124 LYS 127 -0.69456 - 63 ILE 125 LYS 127 -1.61142 - 64 ILE 125 MET 128 -0.41071 - 65 GLN 126 MET 128 -1.21812 - 66 GLN 126 VAL 129 -0.63108 - 67 LYS 127 VAL 129 -1.42975 - 68 LYS 127 ARG 130 -0.45914 - 69 MET 128 ARG 130 -0.71507 - 70 MET 128 ASP 131 -0.39095 - 71 VAL 129 ASP 131 -1.05396 - 72 ARG 130 ALA 132 -0.54192 - 73 ASP 131 GLU 133 -1.31106 - 74 ASP 131 ALA 134 -0.43933 - 75 ALA 132 ALA 134 -0.90900 - 76 ALA 132 ASN 135 -0.62027 - 77 GLU 133 ASN 135 -1.57745 - 78 ASN 135 GLU 137 -1.22756 - 79 ASN 135 ALA 138 -0.50025 - 80 ALA 136 ALA 138 -1.05346 - 81 ALA 136 ASP 139 -0.52259 - 82 GLU 137 ASP 139 -1.81708 - 83 GLU 137 ARG 140 -0.61888 - 84 ALA 138 ARG 140 -1.20584 - 85 ALA 138 LYS 141 -0.60505 - 86 ASP 139 LYS 141 -1.22020 - 87 ASP 139 PHE 142 -0.41000 - 88 ARG 140 PHE 142 -0.74516 - 89 ARG 140 GLU 143 -0.48431 - 90 LYS 141 GLU 143 -1.49304 - 91 LYS 141 GLU 144 -0.41215 - 92 PHE 142 GLU 144 -0.85558 - 93 PHE 142 LEU 145 -0.37828 - 94 GLU 143 LEU 145 -1.47179 - 95 GLU 143 VAL 146 -0.41081 - 96 GLU 144 VAL 146 -0.75183 - 97 GLU 144 GLN 147 -0.35724 - 98 LEU 145 GLN 147 -1.07009 - 99 LEU 145 THR 148 -0.36484 -100 VAL 146 THR 148 -0.69817 -101 VAL 146 ARG 149 -0.45391 -102 GLN 147 ARG 149 -1.21386 -103 GLN 147 ASN 150 -0.44612 -104 THR 148 ASN 150 -0.91186 -105 THR 148 GLN 151 -0.33679 -106 ARG 149 GLN 151 -1.50980 -107 ARG 149 GLY 152 -0.47850 -108 ASN 150 GLY 152 -1.00309 -109 ASN 150 ASP 153 -0.34124 -110 GLN 151 ASP 153 -1.11426 -111 GLN 151 HIS 154 -0.56685 -112 GLY 152 HIS 154 -1.77446 -113 GLY 152 LEU 155 -0.80728 -114 ASP 153 LEU 155 -1.37159 -115 ASP 153 LEU 156 -0.63078 -116 HIS 154 LEU 156 -1.14471 -117 HIS 154 HIS 157 -0.57248 -118 LEU 155 HIS 157 -0.99840 -119 LEU 155 SER 158 -0.46676 -120 LEU 156 SER 158 -0.87465 -121 LEU 156 THR 159 -0.47809 -122 HIS 157 THR 159 -0.93390 -123 SER 158 ARG 160 -0.54057 -124 SER 158 LYS 161 -0.38060 -125 THR 159 LYS 161 -1.32585 -126 THR 159 GLN 162 -0.35112 -127 ARG 160 GLN 162 -0.56447 -128 LYS 161 VAL 163 -1.42252 -129 LYS 161 GLU 164 -0.45025 -130 GLN 162 GLU 164 -0.91873 -131 GLN 162 GLU 165 -0.37213 -132 VAL 163 GLU 165 -1.22713 -133 VAL 163 ALA 166 -0.43581 -134 GLU 164 ALA 166 -1.23914 -135 ALA 166 ASP 168 -1.00384 -136 ALA 166 LYS 169 -0.48506 -137 GLY 167 LYS 169 -0.68708 -138 PRO 171 ASP 173 -1.18300 -139 PRO 171 ASP 174 -0.62073 -140 ALA 172 ASP 174 -1.35310 -141 ALA 172 LYS 175 -0.46145 -142 ASP 173 LYS 175 -0.85900 -143 ASP 174 THR 176 -0.81716 -144 ASP 174 ALA 177 -0.32866 -145 LYS 175 ALA 177 -0.90320 -146 LYS 175 ILE 178 -0.43413 -147 THR 176 ILE 178 -1.02398 -148 THR 176 GLU 179 -0.37784 -149 ALA 177 GLU 179 -0.96248 -150 ALA 177 SER 180 -0.49272 -151 ILE 178 SER 180 -1.29263 -152 ILE 178 ALA 181 -0.59416 -153 GLU 179 ALA 181 -1.10908 -154 GLU 179 LEU 182 -0.45041 -155 SER 180 LEU 182 -1.11037 -156 SER 180 THR 183 -0.44558 -157 ALA 181 THR 183 -1.08497 -158 ALA 181 ALA 184 -0.47938 -159 LEU 182 ALA 184 -1.14279 -160 LEU 182 LEU 185 -0.48682 -161 THR 183 LEU 185 -1.12081 -162 THR 183 GLU 186 -0.44297 -163 ALA 184 GLU 186 -1.15182 -164 ALA 184 THR 187 -0.59507 -165 LEU 185 THR 187 -1.37499 -166 LEU 185 ALA 188 -0.58389 -167 GLU 186 ALA 188 -1.11697 -168 GLU 186 LEU 189 -0.37562 -169 THR 187 LEU 189 -1.06966 -170 ALA 188 LYS 190 -0.69725 -171 ASP 193 ALA 195 -0.99495 -172 ASP 193 ALA 196 -0.39962 -173 LYS 194 ALA 196 -1.14802 -174 LYS 194 ILE 197 -0.59173 -175 ALA 195 ILE 197 -1.36813 -176 ALA 195 GLU 198 -0.81565 -177 ALA 196 GLU 198 -1.37550 -178 ALA 196 ALA 199 -0.48329 -179 ILE 197 ALA 199 -0.88012 -180 ILE 197 LYS 200 -0.47339 -181 GLU 198 LYS 200 -1.19928 -182 GLU 198 MET 201 -0.40270 -183 ALA 199 MET 201 -0.87302 -184 ALA 199 GLN 202 -0.39415 -185 LYS 200 GLN 202 -1.52984 -186 LYS 200 GLU 203 -0.52455 -187 MET 201 GLU 203 -1.17911 -188 MET 201 LEU 204 -0.55895 -189 GLN 202 LEU 204 -1.64450 -190 GLN 202 ALA 205 -0.79915 -191 GLU 203 ALA 205 -1.42207 -192 GLU 203 GLN 206 -0.39065 -193 LEU 204 GLN 206 -0.87791 -194 LEU 204 VAL 207 -0.34434 -195 ALA 205 VAL 207 -0.63712 -196 SER 208 LYS 210 -0.96897 -197 SER 208 LEU 211 -0.40402 -198 GLN 209 LEU 211 -0.87634 -199 GLN 209 MET 212 -0.36982 -200 LYS 210 MET 212 -1.21646 -201 LYS 210 GLU 213 -0.50854 -202 LEU 211 GLU 213 -1.36185 -203 LEU 211 ILE 214 -0.74126 -204 MET 212 ILE 214 -1.33098 -205 MET 212 ALA 215 -0.62298 -206 GLU 213 ALA 215 -1.02706 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.375457111083376 1 - roznica 0.375888352859179 1 - roznica 0.376314348766916 1 - roznica 0.376734625578435 1 - roznica 0.377148702388838 1 - roznica 0.377556091576787 1 - roznica 0.377956299895739 1 - roznica 0.378348829741828 1 - roznica 0.378733180536593 1 - roznica 0.379108850257251 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 PRO 79 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 ASN 45 PRO 77 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 ILE 51 PHE 70 -118 HIS 52 SER 66 -119 HIS 52 LEU 67 -120 HIS 52 GLY 68 -121 HIS 52 GLN 69 -122 VAL 53 LYS 65 -123 VAL 53 SER 66 -124 VAL 53 LEU 67 -125 LEU 54 ASN 64 -126 LEU 54 LYS 65 -127 LEU 54 SER 66 -128 GLN 55 ASN 64 -129 GLY 56 ARG 58 -130 GLU 57 LYS 59 -131 ARG 58 ARG 60 -132 LYS 59 ALA 61 -133 ARG 60 ALA 62 -134 ARG 60 ASP 63 -135 ALA 61 ASP 63 -136 ALA 62 ASN 64 -137 LYS 65 LEU 67 -138 SER 66 GLY 68 -139 ILE 75 PRO 77 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 SER 106 LYS 108 -188 ILE 114 ALA 116 -189 LYS 115 SER 117 -190 ALA 116 SER 118 -191 LEU 120 GLU 122 -192 LEU 120 ASP 123 -193 LEU 120 GLU 124 -194 ASN 121 ASP 123 -195 ASN 121 GLU 124 -196 ASN 121 ILE 125 -197 GLU 122 GLU 124 -198 GLU 122 ILE 125 -199 GLU 122 GLN 126 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 ASP 123 LYS 127 -203 GLU 124 GLN 126 -204 GLU 124 LYS 127 -205 ILE 125 LYS 127 -206 ILE 125 MET 128 -207 GLN 126 MET 128 -208 GLN 126 VAL 129 -209 GLN 126 ARG 130 -210 LYS 127 VAL 129 -211 LYS 127 ARG 130 -212 LYS 127 ASP 131 -213 MET 128 ARG 130 -214 MET 128 ASP 131 -215 VAL 129 ASP 131 -216 VAL 129 ALA 132 -217 ARG 130 ALA 132 -218 ARG 130 GLU 133 -219 ASP 131 GLU 133 -220 ASP 131 ALA 134 -221 ASP 131 ASN 135 -222 ALA 132 ALA 134 -223 ALA 132 ASN 135 -224 GLU 133 ASN 135 -225 ALA 134 ALA 136 -226 ASN 135 GLU 137 -227 ASN 135 ALA 138 -228 ALA 136 ALA 138 -229 ALA 136 ASP 139 -230 GLU 137 ASP 139 -231 GLU 137 ARG 140 -232 GLU 137 LYS 141 -233 ALA 138 ARG 140 -234 ALA 138 LYS 141 -235 ALA 138 PHE 142 -236 ASP 139 LYS 141 -237 ASP 139 PHE 142 -238 ASP 139 GLU 143 -239 ARG 140 PHE 142 -240 ARG 140 GLU 143 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 LEU 145 GLN 147 -250 LEU 145 THR 148 -251 LEU 145 ARG 149 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLN 151 LEU 155 -266 GLY 152 HIS 154 -267 GLY 152 LEU 155 -268 GLY 152 LEU 156 -269 ASP 153 LEU 155 -270 ASP 153 LEU 156 -271 ASP 153 HIS 157 -272 HIS 154 LEU 156 -273 HIS 154 HIS 157 -274 HIS 154 SER 158 -275 LEU 155 HIS 157 -276 LEU 155 SER 158 -277 LEU 155 THR 159 -278 LEU 156 SER 158 -279 LEU 156 THR 159 -280 HIS 157 THR 159 -281 HIS 157 ARG 160 -282 SER 158 ARG 160 -283 SER 158 LYS 161 -284 SER 158 GLN 162 -285 THR 159 LYS 161 -286 THR 159 GLN 162 -287 ARG 160 GLN 162 -288 ARG 160 VAL 163 -289 LYS 161 VAL 163 -290 LYS 161 GLU 164 -291 GLN 162 GLU 164 -292 GLN 162 GLU 165 -293 VAL 163 GLU 165 -294 VAL 163 ALA 166 -295 GLU 164 ALA 166 -296 GLU 165 GLY 167 -297 ALA 166 ASP 168 -298 ALA 166 LYS 169 -299 GLY 167 LYS 169 -300 ASP 168 LEU 170 -301 LEU 170 ALA 172 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 THR 183 THR 187 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 ILE 197 MET 201 -360 GLU 198 LYS 200 -361 GLU 198 MET 201 -362 ALA 199 MET 201 -363 ALA 199 GLN 202 -364 LYS 200 GLN 202 -365 LYS 200 GLU 203 -366 MET 201 GLU 203 -367 MET 201 LEU 204 -368 MET 201 ALA 205 -369 GLN 202 LEU 204 -370 GLN 202 ALA 205 -371 GLN 202 GLN 206 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.568941459807 - VDW energy between peptide-group centers: -388.676115095865 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.52068 - 2 VAL 7 ASN 28 -0.57468 - 3 VAL 7 THR 29 -0.60268 - 4 PRO 9 LYS 27 -0.37167 - 5 LEU 10 ALA 26 -0.41914 - 6 LEU 10 GLN 55 -0.49657 - 7 SER 11 ILE 25 -0.72597 - 8 SER 11 GLN 55 -0.86952 - 9 LEU 12 THR 23 -0.49331 - 10 LEU 12 LEU 24 -0.39259 - 11 LEU 12 LEU 54 -0.67362 - 12 GLY 13 MET 21 -0.34273 - 13 GLY 13 THR 22 -0.44323 - 14 GLY 13 VAL 53 -0.56447 - 15 ILE 14 MET 21 -0.43974 - 16 GLU 15 GLY 19 -0.45362 - 17 GLU 15 VAL 20 -0.81657 - 18 THR 16 GLY 18 -1.26420 - 19 GLY 19 ARG 60 -0.64656 - 20 VAL 20 LYS 59 -0.45395 - 21 VAL 20 ARG 60 -0.58321 - 22 ALA 26 ASN 28 -0.52300 - 23 PRO 32 ILE 91 -0.36727 - 24 THR 33 ASP 90 -0.48332 - 25 LYS 34 THR 88 -0.31643 - 26 LYS 34 PHE 89 -0.45229 - 27 HIS 35 THR 88 -0.44201 - 28 SER 36 VAL 87 -0.39312 - 29 PHE 39 ARG 219 -0.77902 - 30 SER 40 LEU 220 -0.33687 - 31 THR 41 ARG 80 -0.30113 - 32 THR 41 LEU 220 -0.34151 - 33 GLU 43 ASN 45 -0.73348 - 34 GLU 43 PRO 79 -0.66163 - 35 ASP 44 ALA 78 -0.31226 - 36 SER 47 ASP 73 -0.33090 - 37 SER 47 GLY 74 -0.36063 - 38 ALA 48 LEU 72 -0.45835 - 39 VAL 49 THR 223 -0.82786 - 40 SER 50 PHE 70 -0.77448 - 41 ILE 51 GLN 69 -1.00964 - 42 HIS 52 GLY 68 -0.64207 - 43 VAL 53 SER 66 -0.86234 - 44 LEU 54 ASN 64 -0.32473 - 45 LEU 54 LYS 65 -0.53631 - 46 GLN 55 ASN 64 -0.31823 - 47 ARG 60 ALA 62 -0.95494 - 48 ALA 61 ASP 63 -0.87506 - 49 ILE 85 ALA 101 -0.45067 - 50 ILE 85 LYS 102 -0.30395 - 51 GLU 86 ALA 101 -0.33034 - 52 PHE 89 HIS 98 -0.41809 - 53 ASP 90 LEU 97 -0.61209 - 54 ILE 91 GLY 95 -0.45548 - 55 ILE 91 ILE 96 -0.44750 - 56 ASP 92 ASP 94 -0.86525 - 57 ILE 96 ILE 114 -0.34187 - 58 LEU 97 THR 113 -0.59688 - 59 HIS 98 ILE 112 -0.60330 - 60 VAL 99 LYS 111 -0.47649 - 61 SER 100 GLU 109 -0.39033 - 62 SER 100 GLN 110 -0.56193 - 63 ALA 101 LYS 108 -0.31362 - 64 ALA 101 GLU 109 -0.30741 - 65 LYS 102 GLY 107 -0.46506 - 66 ASP 103 ASN 105 -0.73097 - 67 LYS 115 SER 117 -0.88778 - 68 LEU 120 GLU 124 -0.44242 - 69 ASN 121 ASP 123 -1.11293 - 70 ASN 121 GLU 124 -0.70472 - 71 GLU 122 GLU 124 -1.76211 - 72 GLU 122 ILE 125 -0.59825 - 73 ASP 123 ILE 125 -1.06360 - 74 ASP 123 GLN 126 -0.48381 - 75 GLU 124 GLN 126 -1.47871 - 76 GLU 124 LYS 127 -0.69524 - 77 ILE 125 LYS 127 -1.64513 - 78 ILE 125 MET 128 -0.41307 - 79 GLN 126 MET 128 -1.24013 - 80 GLN 126 VAL 129 -0.63637 - 81 LYS 127 VAL 129 -1.39195 - 82 LYS 127 ARG 130 -0.45222 - 83 MET 128 ARG 130 -0.70785 - 84 MET 128 ASP 131 -0.39094 - 85 VAL 129 ASP 131 -1.05745 - 86 ARG 130 ALA 132 -0.52947 - 87 ASP 131 GLU 133 -1.26650 - 88 ASP 131 ALA 134 -0.43410 - 89 ALA 132 ALA 134 -0.90285 - 90 ALA 132 ASN 135 -0.64745 - 91 GLU 133 ASN 135 -1.68798 - 92 ASN 135 GLU 137 -1.17811 - 93 ASN 135 ALA 138 -0.49012 - 94 ALA 136 ALA 138 -1.05432 - 95 ALA 136 ASP 139 -0.52453 - 96 GLU 137 ASP 139 -1.86557 - 97 GLU 137 ARG 140 -0.62590 - 98 ALA 138 ARG 140 -1.19222 - 99 ALA 138 LYS 141 -0.60551 -100 ASP 139 LYS 141 -1.21355 -101 ASP 139 PHE 142 -0.40231 -102 ARG 140 PHE 142 -0.73775 -103 ARG 140 GLU 143 -0.47952 -104 LYS 141 GLU 143 -1.46053 -105 LYS 141 GLU 144 -0.41124 -106 PHE 142 GLU 144 -0.86330 -107 PHE 142 LEU 145 -0.37814 -108 GLU 143 LEU 145 -1.50387 -109 GLU 143 VAL 146 -0.41717 -110 GLU 144 VAL 146 -0.75010 -111 GLU 144 GLN 147 -0.35860 -112 LEU 145 GLN 147 -1.07671 -113 LEU 145 THR 148 -0.36124 -114 VAL 146 THR 148 -0.69216 -115 VAL 146 ARG 149 -0.44809 -116 GLN 147 ARG 149 -1.19662 -117 GLN 147 ASN 150 -0.44317 -118 THR 148 ASN 150 -0.90640 -119 THR 148 GLN 151 -0.33635 -120 ARG 149 GLN 151 -1.54701 -121 ARG 149 GLY 152 -0.48459 -122 ASN 150 GLY 152 -0.99672 -123 ASN 150 ASP 153 -0.33856 -124 GLN 151 ASP 153 -1.10046 -125 GLN 151 HIS 154 -0.56427 -126 GLY 152 HIS 154 -1.79258 -127 GLY 152 LEU 155 -0.81357 -128 ASP 153 LEU 155 -1.38066 -129 ASP 153 LEU 156 -0.63884 -130 HIS 154 LEU 156 -1.15681 -131 HIS 154 HIS 157 -0.57371 -132 LEU 155 HIS 157 -0.99899 -133 LEU 155 SER 158 -0.46274 -134 LEU 156 SER 158 -0.86963 -135 LEU 156 THR 159 -0.47846 -136 HIS 157 THR 159 -0.92677 -137 SER 158 ARG 160 -0.53373 -138 SER 158 LYS 161 -0.37488 -139 THR 159 LYS 161 -1.30493 -140 THR 159 GLN 162 -0.35227 -141 ARG 160 GLN 162 -0.56648 -142 LYS 161 VAL 163 -1.46448 -143 LYS 161 GLU 164 -0.45501 -144 GLN 162 GLU 164 -0.89321 -145 GLN 162 GLU 165 -0.36556 -146 VAL 163 GLU 165 -1.21332 -147 VAL 163 ALA 166 -0.43512 -148 GLU 164 ALA 166 -1.25688 -149 ALA 166 ASP 168 -1.00008 -150 ALA 166 LYS 169 -0.48635 -151 GLY 167 LYS 169 -0.68829 -152 PRO 171 ASP 173 -1.17901 -153 PRO 171 ASP 174 -0.61721 -154 ALA 172 ASP 174 -1.33921 -155 ALA 172 LYS 175 -0.46045 -156 ASP 173 LYS 175 -0.86418 -157 ASP 174 THR 176 -0.81781 -158 ASP 174 ALA 177 -0.32895 -159 LYS 175 ALA 177 -0.90171 -160 LYS 175 ILE 178 -0.43501 -161 THR 176 ILE 178 -1.02513 -162 THR 176 GLU 179 -0.37825 -163 ALA 177 GLU 179 -0.96991 -164 ALA 177 SER 180 -0.49588 -165 ILE 178 SER 180 -1.29490 -166 ILE 178 ALA 181 -0.59337 -167 GLU 179 ALA 181 -1.10551 -168 GLU 179 LEU 182 -0.44875 -169 SER 180 LEU 182 -1.10969 -170 SER 180 THR 183 -0.44517 -171 ALA 181 THR 183 -1.08194 -172 ALA 181 ALA 184 -0.47717 -173 LEU 182 ALA 184 -1.13954 -174 LEU 182 LEU 185 -0.48400 -175 THR 183 LEU 185 -1.11302 -176 THR 183 GLU 186 -0.44316 -177 ALA 184 GLU 186 -1.15751 -178 ALA 184 THR 187 -0.59719 -179 LEU 185 THR 187 -1.38075 -180 LEU 185 ALA 188 -0.58545 -181 GLU 186 ALA 188 -1.11319 -182 GLU 186 LEU 189 -0.37589 -183 THR 187 LEU 189 -1.07665 -184 ALA 188 LYS 190 -0.69563 -185 ASP 193 ALA 195 -0.99476 -186 ASP 193 ALA 196 -0.39850 -187 LYS 194 ALA 196 -1.14573 -188 LYS 194 ILE 197 -0.59317 -189 ALA 195 ILE 197 -1.37115 -190 ALA 195 GLU 198 -0.82110 -191 ALA 196 GLU 198 -1.37932 -192 ALA 196 ALA 199 -0.48668 -193 ILE 197 ALA 199 -0.88535 -194 ILE 197 LYS 200 -0.47328 -195 GLU 198 LYS 200 -1.18649 -196 GLU 198 MET 201 -0.40218 -197 ALA 199 MET 201 -0.87843 -198 ALA 199 GLN 202 -0.39413 -199 LYS 200 GLN 202 -1.54105 -200 LYS 200 GLU 203 -0.52579 -201 MET 201 GLU 203 -1.17472 -202 MET 201 LEU 204 -0.55878 -203 GLN 202 LEU 204 -1.64172 -204 GLN 202 ALA 205 -0.80408 -205 GLU 203 ALA 205 -1.43109 -206 GLU 203 GLN 206 -0.39333 -207 LEU 204 GLN 206 -0.87650 -208 LEU 204 VAL 207 -0.34248 -209 ALA 205 VAL 207 -0.63435 -210 SER 208 LYS 210 -0.97855 -211 SER 208 LEU 211 -0.40581 -212 GLN 209 LEU 211 -0.87305 -213 GLN 209 MET 212 -0.36996 -214 LYS 210 MET 212 -1.22445 -215 LYS 210 GLU 213 -0.51315 -216 LEU 211 GLU 213 -1.36655 -217 LEU 211 ILE 214 -0.74990 -218 MET 212 ILE 214 -1.34284 -219 MET 212 ALA 215 -0.62264 -220 GLU 213 ALA 215 -1.01610 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.52068 - 2 VAL 7 THR 29 -0.60268 - 3 PRO 9 LYS 27 -0.37167 - 4 LEU 10 ALA 26 -0.41914 - 5 SER 11 ILE 25 -0.72597 - 6 SER 11 GLN 55 -0.86952 - 7 LEU 12 THR 23 -0.49331 - 8 LEU 12 LEU 54 -0.67362 - 9 GLY 13 THR 22 -0.44323 - 10 GLY 13 VAL 53 -0.56447 - 11 ILE 14 MET 21 -0.43974 - 12 GLU 15 VAL 20 -0.81657 - 13 THR 16 GLY 18 -1.26420 - 14 GLY 19 ARG 60 -0.64656 - 15 VAL 20 LYS 59 -0.45395 - 16 ALA 26 ASN 28 -0.52300 - 17 PRO 32 ILE 91 -0.36727 - 18 THR 33 ASP 90 -0.48332 - 19 LYS 34 PHE 89 -0.45229 - 20 HIS 35 THR 88 -0.44201 - 21 SER 36 VAL 87 -0.39312 - 22 PHE 39 ARG 219 -0.77902 - 23 THR 41 ARG 80 -0.30113 - 24 THR 41 LEU 220 -0.34151 - 25 GLU 43 ASN 45 -0.73348 - 26 GLU 43 PRO 79 -0.66163 - 27 ASP 44 ALA 78 -0.31226 - 28 SER 47 GLY 74 -0.36063 - 29 ALA 48 LEU 72 -0.45835 - 30 VAL 49 THR 223 -0.82786 - 31 SER 50 PHE 70 -0.77448 - 32 ILE 51 GLN 69 -1.00964 - 33 HIS 52 GLY 68 -0.64207 - 34 VAL 53 SER 66 -0.86234 - 35 LEU 54 LYS 65 -0.53631 - 36 GLN 55 ASN 64 -0.31823 - 37 ARG 60 ALA 62 -0.95494 - 38 ALA 61 ASP 63 -0.87506 - 39 ILE 85 ALA 101 -0.45067 - 40 PHE 89 HIS 98 -0.41809 - 41 ASP 90 LEU 97 -0.61209 - 42 ILE 91 GLY 95 -0.45548 - 43 ASP 92 ASP 94 -0.86525 - 44 ILE 96 ILE 114 -0.34187 - 45 LEU 97 THR 113 -0.59688 - 46 HIS 98 ILE 112 -0.60330 - 47 VAL 99 LYS 111 -0.47649 - 48 SER 100 GLN 110 -0.56193 - 49 ALA 101 LYS 108 -0.31362 - 50 LYS 102 GLY 107 -0.46506 - 51 ASP 103 ASN 105 -0.73097 - 52 LYS 115 SER 117 -0.88778 - 53 LEU 120 GLU 124 -0.44242 - 54 ASN 121 ASP 123 -1.11293 - 55 ASN 121 GLU 124 -0.70472 - 56 GLU 122 GLU 124 -1.76211 - 57 GLU 122 ILE 125 -0.59825 - 58 ASP 123 ILE 125 -1.06360 - 59 ASP 123 GLN 126 -0.48381 - 60 GLU 124 GLN 126 -1.47871 - 61 GLU 124 LYS 127 -0.69524 - 62 ILE 125 LYS 127 -1.64513 - 63 ILE 125 MET 128 -0.41307 - 64 GLN 126 MET 128 -1.24013 - 65 GLN 126 VAL 129 -0.63637 - 66 LYS 127 VAL 129 -1.39195 - 67 LYS 127 ARG 130 -0.45222 - 68 MET 128 ARG 130 -0.70785 - 69 MET 128 ASP 131 -0.39094 - 70 VAL 129 ASP 131 -1.05745 - 71 ARG 130 ALA 132 -0.52947 - 72 ASP 131 GLU 133 -1.26650 - 73 ASP 131 ALA 134 -0.43410 - 74 ALA 132 ALA 134 -0.90285 - 75 ALA 132 ASN 135 -0.64745 - 76 GLU 133 ASN 135 -1.68798 - 77 ASN 135 GLU 137 -1.17811 - 78 ASN 135 ALA 138 -0.49012 - 79 ALA 136 ALA 138 -1.05432 - 80 ALA 136 ASP 139 -0.52453 - 81 GLU 137 ASP 139 -1.86557 - 82 GLU 137 ARG 140 -0.62590 - 83 ALA 138 ARG 140 -1.19222 - 84 ALA 138 LYS 141 -0.60551 - 85 ASP 139 LYS 141 -1.21355 - 86 ASP 139 PHE 142 -0.40231 - 87 ARG 140 PHE 142 -0.73775 - 88 ARG 140 GLU 143 -0.47952 - 89 LYS 141 GLU 143 -1.46053 - 90 LYS 141 GLU 144 -0.41124 - 91 PHE 142 GLU 144 -0.86330 - 92 PHE 142 LEU 145 -0.37814 - 93 GLU 143 LEU 145 -1.50387 - 94 GLU 143 VAL 146 -0.41717 - 95 GLU 144 VAL 146 -0.75010 - 96 GLU 144 GLN 147 -0.35860 - 97 LEU 145 GLN 147 -1.07671 - 98 LEU 145 THR 148 -0.36124 - 99 VAL 146 THR 148 -0.69216 -100 VAL 146 ARG 149 -0.44809 -101 GLN 147 ARG 149 -1.19662 -102 GLN 147 ASN 150 -0.44317 -103 THR 148 ASN 150 -0.90640 -104 THR 148 GLN 151 -0.33635 -105 ARG 149 GLN 151 -1.54701 -106 ARG 149 GLY 152 -0.48459 -107 ASN 150 GLY 152 -0.99672 -108 ASN 150 ASP 153 -0.33856 -109 GLN 151 ASP 153 -1.10046 -110 GLN 151 HIS 154 -0.56427 -111 GLY 152 HIS 154 -1.79258 -112 GLY 152 LEU 155 -0.81357 -113 ASP 153 LEU 155 -1.38066 -114 ASP 153 LEU 156 -0.63884 -115 HIS 154 LEU 156 -1.15681 -116 HIS 154 HIS 157 -0.57371 -117 LEU 155 HIS 157 -0.99899 -118 LEU 155 SER 158 -0.46274 -119 LEU 156 SER 158 -0.86963 -120 LEU 156 THR 159 -0.47846 -121 HIS 157 THR 159 -0.92677 -122 SER 158 ARG 160 -0.53373 -123 SER 158 LYS 161 -0.37488 -124 THR 159 LYS 161 -1.30493 -125 THR 159 GLN 162 -0.35227 -126 ARG 160 GLN 162 -0.56648 -127 LYS 161 VAL 163 -1.46448 -128 LYS 161 GLU 164 -0.45501 -129 GLN 162 GLU 164 -0.89321 -130 GLN 162 GLU 165 -0.36556 -131 VAL 163 GLU 165 -1.21332 -132 VAL 163 ALA 166 -0.43512 -133 GLU 164 ALA 166 -1.25688 -134 ALA 166 ASP 168 -1.00008 -135 ALA 166 LYS 169 -0.48635 -136 GLY 167 LYS 169 -0.68829 -137 PRO 171 ASP 173 -1.17901 -138 PRO 171 ASP 174 -0.61721 -139 ALA 172 ASP 174 -1.33921 -140 ALA 172 LYS 175 -0.46045 -141 ASP 173 LYS 175 -0.86418 -142 ASP 174 THR 176 -0.81781 -143 ASP 174 ALA 177 -0.32895 -144 LYS 175 ALA 177 -0.90171 -145 LYS 175 ILE 178 -0.43501 -146 THR 176 ILE 178 -1.02513 -147 THR 176 GLU 179 -0.37825 -148 ALA 177 GLU 179 -0.96991 -149 ALA 177 SER 180 -0.49588 -150 ILE 178 SER 180 -1.29490 -151 ILE 178 ALA 181 -0.59337 -152 GLU 179 ALA 181 -1.10551 -153 GLU 179 LEU 182 -0.44875 -154 SER 180 LEU 182 -1.10969 -155 SER 180 THR 183 -0.44517 -156 ALA 181 THR 183 -1.08194 -157 ALA 181 ALA 184 -0.47717 -158 LEU 182 ALA 184 -1.13954 -159 LEU 182 LEU 185 -0.48400 -160 THR 183 LEU 185 -1.11302 -161 THR 183 GLU 186 -0.44316 -162 ALA 184 GLU 186 -1.15751 -163 ALA 184 THR 187 -0.59719 -164 LEU 185 THR 187 -1.38075 -165 LEU 185 ALA 188 -0.58545 -166 GLU 186 ALA 188 -1.11319 -167 GLU 186 LEU 189 -0.37589 -168 THR 187 LEU 189 -1.07665 -169 ALA 188 LYS 190 -0.69563 -170 ASP 193 ALA 195 -0.99476 -171 ASP 193 ALA 196 -0.39850 -172 LYS 194 ALA 196 -1.14573 -173 LYS 194 ILE 197 -0.59317 -174 ALA 195 ILE 197 -1.37115 -175 ALA 195 GLU 198 -0.82110 -176 ALA 196 GLU 198 -1.37932 -177 ALA 196 ALA 199 -0.48668 -178 ILE 197 ALA 199 -0.88535 -179 ILE 197 LYS 200 -0.47328 -180 GLU 198 LYS 200 -1.18649 -181 GLU 198 MET 201 -0.40218 -182 ALA 199 MET 201 -0.87843 -183 ALA 199 GLN 202 -0.39413 -184 LYS 200 GLN 202 -1.54105 -185 LYS 200 GLU 203 -0.52579 -186 MET 201 GLU 203 -1.17472 -187 MET 201 LEU 204 -0.55878 -188 GLN 202 LEU 204 -1.64172 -189 GLN 202 ALA 205 -0.80408 -190 GLU 203 ALA 205 -1.43109 -191 GLU 203 GLN 206 -0.39333 -192 LEU 204 GLN 206 -0.87650 -193 LEU 204 VAL 207 -0.34248 -194 ALA 205 VAL 207 -0.63435 -195 SER 208 LYS 210 -0.97855 -196 SER 208 LEU 211 -0.40581 -197 GLN 209 LEU 211 -0.87305 -198 GLN 209 MET 212 -0.36996 -199 LYS 210 MET 212 -1.22445 -200 LYS 210 GLU 213 -0.51315 -201 LEU 211 GLU 213 -1.36655 -202 LEU 211 ILE 214 -0.74990 -203 MET 212 ILE 214 -1.34284 -204 MET 212 ALA 215 -0.62264 -205 GLU 213 ALA 215 -1.01610 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.379475333318823 1 - roznica 0.379832133608478 1 - roznica 0.380178755005899 1 - roznica 0.380514707027319 1 - roznica 0.380839506757666 1 - roznica 0.381152680772660 1 - roznica 0.381453767050123 1 - roznica 0.381742316833043 1 - roznica 0.382017896415466 1 - roznica 0.382280088838965 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 GLY 19 ALA 61 - 54 VAL 20 LYS 59 - 55 VAL 20 ARG 60 - 56 THR 23 ILE 25 - 57 ALA 26 ASN 28 - 58 LYS 27 THR 29 - 59 THR 30 PRO 32 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ALA 42 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 PRO 79 - 92 ALA 42 ARG 80 - 93 GLU 43 ASN 45 - 94 GLU 43 PRO 79 - 95 GLU 43 ARG 80 - 96 ASP 44 GLN 46 - 97 ASP 44 PRO 77 - 98 ASP 44 ALA 78 - 99 ASP 44 PRO 79 -100 ASN 45 SER 47 -101 ASN 45 PRO 77 -102 GLN 46 ALA 48 -103 SER 47 ASP 73 -104 SER 47 GLY 74 -105 ALA 48 ASN 71 -106 ALA 48 LEU 72 -107 ALA 48 ASP 73 -108 ALA 48 THR 223 -109 VAL 49 PHE 70 -110 VAL 49 ASN 71 -111 VAL 49 LEU 222 -112 VAL 49 THR 223 -113 SER 50 GLN 69 -114 SER 50 PHE 70 -115 ILE 51 GLY 68 -116 ILE 51 GLN 69 -117 ILE 51 PHE 70 -118 HIS 52 SER 66 -119 HIS 52 LEU 67 -120 HIS 52 GLY 68 -121 HIS 52 GLN 69 -122 VAL 53 LYS 65 -123 VAL 53 SER 66 -124 VAL 53 LEU 67 -125 LEU 54 ASN 64 -126 LEU 54 LYS 65 -127 LEU 54 SER 66 -128 GLN 55 ASN 64 -129 GLY 56 ARG 58 -130 GLU 57 LYS 59 -131 ARG 58 ARG 60 -132 LYS 59 ALA 61 -133 ARG 60 ALA 62 -134 ARG 60 ASP 63 -135 ALA 61 ASP 63 -136 ALA 62 ASN 64 -137 LYS 65 LEU 67 -138 SER 66 GLY 68 -139 ILE 75 PRO 77 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 SER 106 LYS 108 -188 ILE 114 ALA 116 -189 LYS 115 SER 117 -190 ALA 116 SER 118 -191 LEU 120 GLU 122 -192 LEU 120 ASP 123 -193 LEU 120 GLU 124 -194 ASN 121 ASP 123 -195 ASN 121 GLU 124 -196 ASN 121 ILE 125 -197 GLU 122 GLU 124 -198 GLU 122 ILE 125 -199 GLU 122 GLN 126 -200 ASP 123 ILE 125 -201 ASP 123 GLN 126 -202 ASP 123 LYS 127 -203 GLU 124 GLN 126 -204 GLU 124 LYS 127 -205 ILE 125 LYS 127 -206 ILE 125 MET 128 -207 GLN 126 MET 128 -208 GLN 126 VAL 129 -209 GLN 126 ARG 130 -210 LYS 127 VAL 129 -211 LYS 127 ARG 130 -212 LYS 127 ASP 131 -213 MET 128 ARG 130 -214 MET 128 ASP 131 -215 VAL 129 ASP 131 -216 VAL 129 ALA 132 -217 ARG 130 ALA 132 -218 ARG 130 GLU 133 -219 ASP 131 GLU 133 -220 ASP 131 ALA 134 -221 ASP 131 ASN 135 -222 ALA 132 ALA 134 -223 ALA 132 ASN 135 -224 GLU 133 ASN 135 -225 ALA 134 ALA 136 -226 ASN 135 GLU 137 -227 ASN 135 ALA 138 -228 ALA 136 ALA 138 -229 ALA 136 ASP 139 -230 GLU 137 ASP 139 -231 GLU 137 ARG 140 -232 GLU 137 LYS 141 -233 ALA 138 ARG 140 -234 ALA 138 LYS 141 -235 ALA 138 PHE 142 -236 ASP 139 LYS 141 -237 ASP 139 PHE 142 -238 ASP 139 GLU 143 -239 ARG 140 PHE 142 -240 ARG 140 GLU 143 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 LEU 145 GLN 147 -250 LEU 145 THR 148 -251 LEU 145 ARG 149 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLN 151 LEU 155 -266 GLY 152 HIS 154 -267 GLY 152 LEU 155 -268 GLY 152 LEU 156 -269 ASP 153 LEU 155 -270 ASP 153 LEU 156 -271 ASP 153 HIS 157 -272 HIS 154 LEU 156 -273 HIS 154 HIS 157 -274 HIS 154 SER 158 -275 LEU 155 HIS 157 -276 LEU 155 SER 158 -277 LEU 155 THR 159 -278 LEU 156 SER 158 -279 LEU 156 THR 159 -280 HIS 157 THR 159 -281 HIS 157 ARG 160 -282 SER 158 ARG 160 -283 SER 158 LYS 161 -284 SER 158 GLN 162 -285 THR 159 LYS 161 -286 THR 159 GLN 162 -287 ARG 160 GLN 162 -288 ARG 160 VAL 163 -289 LYS 161 VAL 163 -290 LYS 161 GLU 164 -291 GLN 162 GLU 164 -292 GLN 162 GLU 165 -293 VAL 163 GLU 165 -294 VAL 163 ALA 166 -295 GLU 164 ALA 166 -296 GLU 165 GLY 167 -297 ALA 166 ASP 168 -298 ALA 166 LYS 169 -299 GLY 167 LYS 169 -300 ASP 168 LEU 170 -301 LEU 170 ALA 172 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 THR 183 THR 187 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 ILE 197 MET 201 -360 GLU 198 LYS 200 -361 GLU 198 MET 201 -362 ALA 199 MET 201 -363 ALA 199 GLN 202 -364 LYS 200 GLN 202 -365 LYS 200 GLU 203 -366 MET 201 GLU 203 -367 MET 201 LEU 204 -368 MET 201 ALA 205 -369 GLN 202 LEU 204 -370 GLN 202 ALA 205 -371 GLN 202 GLN 206 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.701396887145 - VDW energy between peptide-group centers: -387.870677110769 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.51322 - 2 VAL 7 ASN 28 -0.57530 - 3 VAL 7 THR 29 -0.60330 - 4 PRO 9 LYS 27 -0.37044 - 5 LEU 10 ALA 26 -0.41842 - 6 LEU 10 GLN 55 -0.49575 - 7 SER 11 ILE 25 -0.71962 - 8 SER 11 GLN 55 -0.86841 - 9 LEU 12 THR 23 -0.49164 - 10 LEU 12 LEU 24 -0.39221 - 11 LEU 12 LEU 54 -0.67193 - 12 GLY 13 MET 21 -0.34808 - 13 GLY 13 THR 22 -0.44852 - 14 GLY 13 VAL 53 -0.56462 - 15 ILE 14 MET 21 -0.44221 - 16 GLU 15 GLY 19 -0.45184 - 17 GLU 15 VAL 20 -0.81930 - 18 THR 16 GLY 18 -1.25074 - 19 GLY 19 ARG 60 -0.64121 - 20 VAL 20 LYS 59 -0.45367 - 21 VAL 20 ARG 60 -0.57873 - 22 ALA 26 ASN 28 -0.52206 - 23 PRO 32 ILE 91 -0.36578 - 24 THR 33 ASP 90 -0.48377 - 25 LYS 34 THR 88 -0.31566 - 26 LYS 34 PHE 89 -0.45141 - 27 HIS 35 THR 88 -0.44041 - 28 SER 36 VAL 87 -0.39333 - 29 PHE 39 ARG 219 -0.77526 - 30 SER 40 LEU 220 -0.33985 - 31 THR 41 ARG 80 -0.30102 - 32 THR 41 LEU 220 -0.34409 - 33 GLU 43 ASN 45 -0.73896 - 34 GLU 43 PRO 79 -0.67902 - 35 ASP 44 ALA 78 -0.31390 - 36 SER 47 ASP 73 -0.32986 - 37 SER 47 GLY 74 -0.36015 - 38 ALA 48 LEU 72 -0.46323 - 39 VAL 49 THR 223 -0.82717 - 40 SER 50 PHE 70 -0.78225 - 41 ILE 51 GLN 69 -1.01592 - 42 HIS 52 GLY 68 -0.64277 - 43 VAL 53 SER 66 -0.85770 - 44 LEU 54 ASN 64 -0.32555 - 45 LEU 54 LYS 65 -0.53480 - 46 GLN 55 ASN 64 -0.31883 - 47 ARG 60 ALA 62 -0.95422 - 48 ALA 61 ASP 63 -0.88334 - 49 ILE 85 ALA 101 -0.44728 - 50 ILE 85 LYS 102 -0.30315 - 51 GLU 86 ALA 101 -0.33060 - 52 PHE 89 HIS 98 -0.41563 - 53 ASP 90 LEU 97 -0.60682 - 54 ILE 91 GLY 95 -0.45381 - 55 ILE 91 ILE 96 -0.44921 - 56 ASP 92 ASP 94 -0.86673 - 57 ILE 96 ILE 114 -0.34366 - 58 LEU 97 THR 113 -0.60142 - 59 HIS 98 ILE 112 -0.60609 - 60 VAL 99 LYS 111 -0.48169 - 61 SER 100 GLU 109 -0.39141 - 62 SER 100 GLN 110 -0.56859 - 63 ALA 101 LYS 108 -0.31403 - 64 ALA 101 GLU 109 -0.30841 - 65 LYS 102 GLY 107 -0.45974 - 66 ASP 103 ASN 105 -0.73845 - 67 LYS 115 SER 117 -0.88876 - 68 LEU 120 GLU 124 -0.44438 - 69 ASN 121 ASP 123 -1.11605 - 70 ASN 121 GLU 124 -0.72421 - 71 GLU 122 GLU 124 -1.82178 - 72 GLU 122 ILE 125 -0.60863 - 73 ASP 123 ILE 125 -1.05209 - 74 ASP 123 GLN 126 -0.48000 - 75 GLU 124 GLN 126 -1.45224 - 76 GLU 124 LYS 127 -0.69568 - 77 ILE 125 LYS 127 -1.66396 - 78 ILE 125 MET 128 -0.41459 - 79 GLN 126 MET 128 -1.25156 - 80 GLN 126 VAL 129 -0.63918 - 81 LYS 127 VAL 129 -1.36189 - 82 LYS 127 ARG 130 -0.44705 - 83 MET 128 ARG 130 -0.70268 - 84 MET 128 ASP 131 -0.39118 - 85 VAL 129 ASP 131 -1.05922 - 86 ARG 130 ALA 132 -0.52125 - 87 ASP 131 GLU 133 -1.23556 - 88 ASP 131 ALA 134 -0.43000 - 89 ALA 132 ALA 134 -0.89717 - 90 ALA 132 ASN 135 -0.66625 - 91 GLU 133 ASN 135 -1.76676 - 92 ASN 135 GLU 137 -1.14632 - 93 ASN 135 ALA 138 -0.48408 - 94 ALA 136 ALA 138 -1.05404 - 95 ALA 136 ASP 139 -0.52498 - 96 GLU 137 ASP 139 -1.89075 - 97 GLU 137 ARG 140 -0.62791 - 98 ALA 138 ARG 140 -1.18233 - 99 ALA 138 LYS 141 -0.60551 -100 ASP 139 LYS 141 -1.20745 -101 ASP 139 PHE 142 -0.39820 -102 ARG 140 PHE 142 -0.73698 -103 ARG 140 GLU 143 -0.47692 -104 LYS 141 GLU 143 -1.43216 -105 LYS 141 GLU 144 -0.41023 -106 PHE 142 GLU 144 -0.86799 -107 PHE 142 LEU 145 -0.37708 -108 GLU 143 LEU 145 -1.52814 -109 GLU 143 VAL 146 -0.42217 -110 GLU 144 VAL 146 -0.74921 -111 GLU 144 GLN 147 -0.35996 -112 LEU 145 GLN 147 -1.08009 -113 LEU 145 THR 148 -0.35886 -114 VAL 146 THR 148 -0.68939 -115 VAL 146 ARG 149 -0.44278 -116 GLN 147 ARG 149 -1.17726 -117 GLN 147 ASN 150 -0.44036 -118 THR 148 ASN 150 -0.90412 -119 THR 148 GLN 151 -0.33598 -120 ARG 149 GLN 151 -1.58117 -121 ARG 149 GLY 152 -0.48952 -122 ASN 150 GLY 152 -0.98964 -123 ASN 150 ASP 153 -0.33608 -124 GLN 151 ASP 153 -1.08916 -125 GLN 151 HIS 154 -0.56179 -126 GLY 152 HIS 154 -1.80639 -127 GLY 152 LEU 155 -0.81995 -128 ASP 153 LEU 155 -1.39006 -129 ASP 153 LEU 156 -0.64662 -130 HIS 154 LEU 156 -1.16640 -131 HIS 154 HIS 157 -0.57569 -132 LEU 155 HIS 157 -1.00068 -133 LEU 155 SER 158 -0.45912 -134 LEU 156 SER 158 -0.86275 -135 LEU 156 THR 159 -0.47684 -136 HIS 157 THR 159 -0.91705 -137 SER 158 ARG 160 -0.53105 -138 SER 158 LYS 161 -0.37168 -139 THR 159 LYS 161 -1.28715 -140 THR 159 GLN 162 -0.35401 -141 ARG 160 GLN 162 -0.56868 -142 LYS 161 VAL 163 -1.49488 -143 LYS 161 GLU 164 -0.45824 -144 GLN 162 GLU 164 -0.87064 -145 GLN 162 GLU 165 -0.36045 -146 VAL 163 GLU 165 -1.20241 -147 VAL 163 ALA 166 -0.43429 -148 GLU 164 ALA 166 -1.26698 -149 ALA 166 ASP 168 -0.99654 -150 ALA 166 LYS 169 -0.48749 -151 GLY 167 LYS 169 -0.68832 -152 PRO 171 ASP 173 -1.17825 -153 PRO 171 ASP 174 -0.61374 -154 ALA 172 ASP 174 -1.32491 -155 ALA 172 LYS 175 -0.46022 -156 ASP 173 LYS 175 -0.87117 -157 ASP 174 THR 176 -0.81840 -158 ASP 174 ALA 177 -0.32997 -159 LYS 175 ALA 177 -0.89965 -160 LYS 175 ILE 178 -0.43588 -161 THR 176 ILE 178 -1.02660 -162 THR 176 GLU 179 -0.37837 -163 ALA 177 GLU 179 -0.97219 -164 ALA 177 SER 180 -0.49844 -165 ILE 178 SER 180 -1.29988 -166 ILE 178 ALA 181 -0.59196 -167 GLU 179 ALA 181 -1.09788 -168 GLU 179 LEU 182 -0.44714 -169 SER 180 LEU 182 -1.10812 -170 SER 180 THR 183 -0.44444 -171 ALA 181 THR 183 -1.07931 -172 ALA 181 ALA 184 -0.47556 -173 LEU 182 ALA 184 -1.13526 -174 LEU 182 LEU 185 -0.48132 -175 THR 183 LEU 185 -1.10872 -176 THR 183 GLU 186 -0.44315 -177 ALA 184 GLU 186 -1.15999 -178 ALA 184 THR 187 -0.60007 -179 LEU 185 THR 187 -1.39108 -180 LEU 185 ALA 188 -0.58807 -181 GLU 186 ALA 188 -1.11294 -182 GLU 186 LEU 189 -0.37613 -183 THR 187 LEU 189 -1.08061 -184 ALA 188 LYS 190 -0.69456 -185 ASP 193 ALA 195 -0.99424 -186 ASP 193 ALA 196 -0.39793 -187 LYS 194 ALA 196 -1.14877 -188 LYS 194 ILE 197 -0.59518 -189 ALA 195 ILE 197 -1.37473 -190 ALA 195 GLU 198 -0.82414 -191 ALA 196 GLU 198 -1.37930 -192 ALA 196 ALA 199 -0.48947 -193 ILE 197 ALA 199 -0.89330 -194 ILE 197 LYS 200 -0.47456 -195 GLU 198 LYS 200 -1.17788 -196 GLU 198 MET 201 -0.40259 -197 ALA 199 MET 201 -0.88516 -198 ALA 199 GLN 202 -0.39375 -199 LYS 200 GLN 202 -1.54383 -200 LYS 200 GLU 203 -0.52626 -201 MET 201 GLU 203 -1.17426 -202 MET 201 LEU 204 -0.55909 -203 GLN 202 LEU 204 -1.64303 -204 GLN 202 ALA 205 -0.80986 -205 GLU 203 ALA 205 -1.44065 -206 GLU 203 GLN 206 -0.39587 -207 LEU 204 GLN 206 -0.87790 -208 LEU 204 VAL 207 -0.34085 -209 ALA 205 VAL 207 -0.63142 -210 SER 208 LYS 210 -0.98641 -211 SER 208 LEU 211 -0.40761 -212 GLN 209 LEU 211 -0.87303 -213 GLN 209 MET 212 -0.37008 -214 LYS 210 MET 212 -1.22629 -215 LYS 210 GLU 213 -0.51690 -216 LEU 211 GLU 213 -1.37210 -217 LEU 211 ILE 214 -0.75781 -218 MET 212 ILE 214 -1.35598 -219 MET 212 ALA 215 -0.62284 -220 GLU 213 ALA 215 -1.00530 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.51322 - 2 VAL 7 THR 29 -0.60330 - 3 PRO 9 LYS 27 -0.37044 - 4 LEU 10 ALA 26 -0.41842 - 5 SER 11 ILE 25 -0.71962 - 6 SER 11 GLN 55 -0.86841 - 7 LEU 12 THR 23 -0.49164 - 8 LEU 12 LEU 54 -0.67193 - 9 GLY 13 THR 22 -0.44852 - 10 GLY 13 VAL 53 -0.56462 - 11 ILE 14 MET 21 -0.44221 - 12 GLU 15 VAL 20 -0.81930 - 13 THR 16 GLY 18 -1.25074 - 14 GLY 19 ARG 60 -0.64121 - 15 VAL 20 LYS 59 -0.45367 - 16 ALA 26 ASN 28 -0.52206 - 17 PRO 32 ILE 91 -0.36578 - 18 THR 33 ASP 90 -0.48377 - 19 LYS 34 PHE 89 -0.45141 - 20 HIS 35 THR 88 -0.44041 - 21 SER 36 VAL 87 -0.39333 - 22 PHE 39 ARG 219 -0.77526 - 23 THR 41 ARG 80 -0.30102 - 24 THR 41 LEU 220 -0.34409 - 25 GLU 43 ASN 45 -0.73896 - 26 GLU 43 PRO 79 -0.67902 - 27 ASP 44 ALA 78 -0.31390 - 28 SER 47 GLY 74 -0.36015 - 29 ALA 48 LEU 72 -0.46323 - 30 VAL 49 THR 223 -0.82717 - 31 SER 50 PHE 70 -0.78225 - 32 ILE 51 GLN 69 -1.01592 - 33 HIS 52 GLY 68 -0.64277 - 34 VAL 53 SER 66 -0.85770 - 35 LEU 54 LYS 65 -0.53480 - 36 GLN 55 ASN 64 -0.31883 - 37 ARG 60 ALA 62 -0.95422 - 38 ALA 61 ASP 63 -0.88334 - 39 ILE 85 ALA 101 -0.44728 - 40 PHE 89 HIS 98 -0.41563 - 41 ASP 90 LEU 97 -0.60682 - 42 ILE 91 GLY 95 -0.45381 - 43 ASP 92 ASP 94 -0.86673 - 44 ILE 96 ILE 114 -0.34366 - 45 LEU 97 THR 113 -0.60142 - 46 HIS 98 ILE 112 -0.60609 - 47 VAL 99 LYS 111 -0.48169 - 48 SER 100 GLN 110 -0.56859 - 49 ALA 101 LYS 108 -0.31403 - 50 LYS 102 GLY 107 -0.45974 - 51 ASP 103 ASN 105 -0.73845 - 52 LYS 115 SER 117 -0.88876 - 53 LEU 120 GLU 124 -0.44438 - 54 ASN 121 ASP 123 -1.11605 - 55 ASN 121 GLU 124 -0.72421 - 56 GLU 122 GLU 124 -1.82178 - 57 GLU 122 ILE 125 -0.60863 - 58 ASP 123 ILE 125 -1.05209 - 59 ASP 123 GLN 126 -0.48000 - 60 GLU 124 GLN 126 -1.45224 - 61 GLU 124 LYS 127 -0.69568 - 62 ILE 125 LYS 127 -1.66396 - 63 ILE 125 MET 128 -0.41459 - 64 GLN 126 MET 128 -1.25156 - 65 GLN 126 VAL 129 -0.63918 - 66 LYS 127 VAL 129 -1.36189 - 67 LYS 127 ARG 130 -0.44705 - 68 MET 128 ARG 130 -0.70268 - 69 MET 128 ASP 131 -0.39118 - 70 VAL 129 ASP 131 -1.05922 - 71 ARG 130 ALA 132 -0.52125 - 72 ASP 131 GLU 133 -1.23556 - 73 ASP 131 ALA 134 -0.43000 - 74 ALA 132 ALA 134 -0.89717 - 75 ALA 132 ASN 135 -0.66625 - 76 GLU 133 ASN 135 -1.76676 - 77 ASN 135 GLU 137 -1.14632 - 78 ASN 135 ALA 138 -0.48408 - 79 ALA 136 ALA 138 -1.05404 - 80 ALA 136 ASP 139 -0.52498 - 81 GLU 137 ASP 139 -1.89075 - 82 GLU 137 ARG 140 -0.62791 - 83 ALA 138 ARG 140 -1.18233 - 84 ALA 138 LYS 141 -0.60551 - 85 ASP 139 LYS 141 -1.20745 - 86 ASP 139 PHE 142 -0.39820 - 87 ARG 140 PHE 142 -0.73698 - 88 ARG 140 GLU 143 -0.47692 - 89 LYS 141 GLU 143 -1.43216 - 90 LYS 141 GLU 144 -0.41023 - 91 PHE 142 GLU 144 -0.86799 - 92 PHE 142 LEU 145 -0.37708 - 93 GLU 143 LEU 145 -1.52814 - 94 GLU 143 VAL 146 -0.42217 - 95 GLU 144 VAL 146 -0.74921 - 96 GLU 144 GLN 147 -0.35996 - 97 LEU 145 GLN 147 -1.08009 - 98 LEU 145 THR 148 -0.35886 - 99 VAL 146 THR 148 -0.68939 -100 VAL 146 ARG 149 -0.44278 -101 GLN 147 ARG 149 -1.17726 -102 GLN 147 ASN 150 -0.44036 -103 THR 148 ASN 150 -0.90412 -104 THR 148 GLN 151 -0.33598 -105 ARG 149 GLN 151 -1.58117 -106 ARG 149 GLY 152 -0.48952 -107 ASN 150 GLY 152 -0.98964 -108 ASN 150 ASP 153 -0.33608 -109 GLN 151 ASP 153 -1.08916 -110 GLN 151 HIS 154 -0.56179 -111 GLY 152 HIS 154 -1.80639 -112 GLY 152 LEU 155 -0.81995 -113 ASP 153 LEU 155 -1.39006 -114 ASP 153 LEU 156 -0.64662 -115 HIS 154 LEU 156 -1.16640 -116 HIS 154 HIS 157 -0.57569 -117 LEU 155 HIS 157 -1.00068 -118 LEU 155 SER 158 -0.45912 -119 LEU 156 SER 158 -0.86275 -120 LEU 156 THR 159 -0.47684 -121 HIS 157 THR 159 -0.91705 -122 SER 158 ARG 160 -0.53105 -123 SER 158 LYS 161 -0.37168 -124 THR 159 LYS 161 -1.28715 -125 THR 159 GLN 162 -0.35401 -126 ARG 160 GLN 162 -0.56868 -127 LYS 161 VAL 163 -1.49488 -128 LYS 161 GLU 164 -0.45824 -129 GLN 162 GLU 164 -0.87064 -130 GLN 162 GLU 165 -0.36045 -131 VAL 163 GLU 165 -1.20241 -132 VAL 163 ALA 166 -0.43429 -133 GLU 164 ALA 166 -1.26698 -134 ALA 166 ASP 168 -0.99654 -135 ALA 166 LYS 169 -0.48749 -136 GLY 167 LYS 169 -0.68832 -137 PRO 171 ASP 173 -1.17825 -138 PRO 171 ASP 174 -0.61374 -139 ALA 172 ASP 174 -1.32491 -140 ALA 172 LYS 175 -0.46022 -141 ASP 173 LYS 175 -0.87117 -142 ASP 174 THR 176 -0.81840 -143 ASP 174 ALA 177 -0.32997 -144 LYS 175 ALA 177 -0.89965 -145 LYS 175 ILE 178 -0.43588 -146 THR 176 ILE 178 -1.02660 -147 THR 176 GLU 179 -0.37837 -148 ALA 177 GLU 179 -0.97219 -149 ALA 177 SER 180 -0.49844 -150 ILE 178 SER 180 -1.29988 -151 ILE 178 ALA 181 -0.59196 -152 GLU 179 ALA 181 -1.09788 -153 GLU 179 LEU 182 -0.44714 -154 SER 180 LEU 182 -1.10812 -155 SER 180 THR 183 -0.44444 -156 ALA 181 THR 183 -1.07931 -157 ALA 181 ALA 184 -0.47556 -158 LEU 182 ALA 184 -1.13526 -159 LEU 182 LEU 185 -0.48132 -160 THR 183 LEU 185 -1.10872 -161 THR 183 GLU 186 -0.44315 -162 ALA 184 GLU 186 -1.15999 -163 ALA 184 THR 187 -0.60007 -164 LEU 185 THR 187 -1.39108 -165 LEU 185 ALA 188 -0.58807 -166 GLU 186 ALA 188 -1.11294 -167 GLU 186 LEU 189 -0.37613 -168 THR 187 LEU 189 -1.08061 -169 ALA 188 LYS 190 -0.69456 -170 ASP 193 ALA 195 -0.99424 -171 ASP 193 ALA 196 -0.39793 -172 LYS 194 ALA 196 -1.14877 -173 LYS 194 ILE 197 -0.59518 -174 ALA 195 ILE 197 -1.37473 -175 ALA 195 GLU 198 -0.82414 -176 ALA 196 GLU 198 -1.37930 -177 ALA 196 ALA 199 -0.48947 -178 ILE 197 ALA 199 -0.89330 -179 ILE 197 LYS 200 -0.47456 -180 GLU 198 LYS 200 -1.17788 -181 GLU 198 MET 201 -0.40259 -182 ALA 199 MET 201 -0.88516 -183 ALA 199 GLN 202 -0.39375 -184 LYS 200 GLN 202 -1.54383 -185 LYS 200 GLU 203 -0.52626 -186 MET 201 GLU 203 -1.17426 -187 MET 201 LEU 204 -0.55909 -188 GLN 202 LEU 204 -1.64303 -189 GLN 202 ALA 205 -0.80986 -190 GLU 203 ALA 205 -1.44065 -191 GLU 203 GLN 206 -0.39587 -192 LEU 204 GLN 206 -0.87790 -193 LEU 204 VAL 207 -0.34085 -194 ALA 205 VAL 207 -0.63142 -195 SER 208 LYS 210 -0.98641 -196 SER 208 LEU 211 -0.40761 -197 GLN 209 LEU 211 -0.87303 -198 GLN 209 MET 212 -0.37008 -199 LYS 210 MET 212 -1.22629 -200 LYS 210 GLU 213 -0.51690 -201 LEU 211 GLU 213 -1.37210 -202 LEU 211 ILE 214 -0.75781 -203 MET 212 ILE 214 -1.35598 -204 MET 212 ALA 215 -0.62284 -205 GLU 213 ALA 215 -1.00530 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 95 100 114 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 96 101 115 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.382528392360692 1 - roznica 0.382762531434255 1 - roznica 0.382982148305848 1 - roznica 0.383186907497254 1 - roznica 0.383376496918288 1 - roznica 0.383550628940028 1 - roznica 0.383709041478093 1 - roznica 0.383851499125268 1 - roznica 0.383977794418525 1 -Velocities reset to random values, time 7.00 -Momenta zeroed out, time 7.00 - roznica 0.384087379769934 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ALA 42 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 PRO 79 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 ASP 44 GLN 46 - 94 ASP 44 PRO 77 - 95 ASP 44 ALA 78 - 96 ASP 44 PRO 79 - 97 ASN 45 SER 47 - 98 ASN 45 PRO 77 - 99 GLN 46 ALA 48 -100 SER 47 ASP 73 -101 SER 47 GLY 74 -102 ALA 48 ASN 71 -103 ALA 48 LEU 72 -104 ALA 48 ASP 73 -105 ALA 48 THR 223 -106 VAL 49 PHE 70 -107 VAL 49 ASN 71 -108 VAL 49 LEU 222 -109 VAL 49 THR 223 -110 SER 50 GLN 69 -111 SER 50 PHE 70 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 PRO 79 GLY 81 -138 ARG 80 MET 82 -139 GLY 81 PRO 83 -140 ILE 85 ALA 101 -141 ILE 85 LYS 102 -142 GLU 86 SER 100 -143 GLU 86 ALA 101 -144 VAL 87 VAL 99 -145 VAL 87 SER 100 -146 THR 88 HIS 98 -147 THR 88 VAL 99 -148 PHE 89 LEU 97 -149 PHE 89 HIS 98 -150 ASP 90 ILE 96 -151 ASP 90 LEU 97 -152 ILE 91 ALA 93 -153 ILE 91 ASP 94 -154 ILE 91 GLY 95 -155 ILE 91 ILE 96 -156 ILE 91 LEU 97 -157 ASP 92 ASP 94 -158 ASP 92 GLY 95 -159 ALA 93 GLY 95 -160 ASP 94 ILE 96 -161 GLY 95 LYS 115 -162 ILE 96 THR 113 -163 ILE 96 ILE 114 -164 ILE 96 LYS 115 -165 LEU 97 ILE 112 -166 LEU 97 THR 113 -167 HIS 98 LYS 111 -168 HIS 98 ILE 112 -169 HIS 98 THR 113 -170 VAL 99 GLN 110 -171 VAL 99 LYS 111 -172 SER 100 GLU 109 -173 SER 100 GLN 110 -174 ALA 101 LYS 108 -175 ALA 101 GLU 109 -176 LYS 102 LYS 104 -177 LYS 102 SER 106 -178 LYS 102 GLY 107 -179 LYS 102 LYS 108 -180 ASP 103 ASN 105 -181 ASP 103 SER 106 -182 LYS 104 SER 106 -183 ASN 105 GLY 107 -184 SER 106 LYS 108 -185 ILE 114 ALA 116 -186 LYS 115 SER 117 -187 ALA 116 SER 118 -188 LEU 120 GLU 122 -189 LEU 120 ASP 123 -190 LEU 120 GLU 124 -191 ASN 121 ASP 123 -192 ASN 121 GLU 124 -193 ASN 121 ILE 125 -194 GLU 122 GLU 124 -195 GLU 122 ILE 125 -196 GLU 122 GLN 126 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 GLU 137 LYS 141 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 174 -300 PRO 171 ASP 173 -301 PRO 171 ASP 174 -302 PRO 171 LYS 175 -303 ALA 172 ASP 174 -304 ALA 172 LYS 175 -305 ASP 173 LYS 175 -306 ASP 173 THR 176 -307 ASP 174 THR 176 -308 ASP 174 ALA 177 -309 LYS 175 ALA 177 -310 LYS 175 ILE 178 -311 THR 176 ILE 178 -312 THR 176 GLU 179 -313 ALA 177 GLU 179 -314 ALA 177 SER 180 -315 ALA 177 ALA 181 -316 ILE 178 SER 180 -317 ILE 178 ALA 181 -318 ILE 178 LEU 182 -319 GLU 179 ALA 181 -320 GLU 179 LEU 182 -321 SER 180 LEU 182 -322 SER 180 THR 183 -323 ALA 181 THR 183 -324 ALA 181 ALA 184 -325 LEU 182 ALA 184 -326 LEU 182 LEU 185 -327 THR 183 LEU 185 -328 THR 183 GLU 186 -329 THR 183 THR 187 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ALA 196 LYS 200 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 ILE 197 MET 201 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLN 202 GLN 206 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 GLN 206 SER 208 -375 VAL 207 GLN 209 -376 SER 208 LYS 210 -377 SER 208 LEU 211 -378 GLN 209 LEU 211 -379 GLN 209 MET 212 -380 LYS 210 MET 212 -381 LYS 210 GLU 213 -382 LYS 210 ILE 214 -383 LEU 211 GLU 213 -384 LEU 211 ILE 214 -385 LEU 211 ALA 215 -386 MET 212 ILE 214 -387 MET 212 ALA 215 -388 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.778852466399 - VDW energy between peptide-group centers: -387.568551396862 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.50653 - 2 VAL 7 ASN 28 -0.57513 - 3 VAL 7 THR 29 -0.60351 - 4 PRO 9 LYS 27 -0.36937 - 5 LEU 10 ALA 26 -0.41807 - 6 LEU 10 GLN 55 -0.49672 - 7 LEU 10 GLY 56 -0.30124 - 8 SER 11 ILE 25 -0.71244 - 9 SER 11 GLN 55 -0.86665 - 10 LEU 12 THR 23 -0.48955 - 11 LEU 12 LEU 24 -0.39265 - 12 LEU 12 LEU 54 -0.67266 - 13 GLY 13 MET 21 -0.35344 - 14 GLY 13 THR 22 -0.45168 - 15 GLY 13 VAL 53 -0.56460 - 16 ILE 14 MET 21 -0.44336 - 17 GLU 15 GLY 19 -0.45038 - 18 GLU 15 VAL 20 -0.82532 - 19 THR 16 GLY 18 -1.23909 - 20 GLY 19 ARG 60 -0.63816 - 21 VAL 20 LYS 59 -0.45249 - 22 VAL 20 ARG 60 -0.57553 - 23 ALA 26 ASN 28 -0.52127 - 24 PRO 32 ILE 91 -0.36530 - 25 THR 33 ASP 90 -0.48454 - 26 LYS 34 THR 88 -0.31552 - 27 LYS 34 PHE 89 -0.45133 - 28 HIS 35 THR 88 -0.44021 - 29 SER 36 VAL 87 -0.39349 - 30 PHE 39 ARG 219 -0.77025 - 31 SER 40 LEU 220 -0.34292 - 32 THR 41 ARG 80 -0.30112 - 33 THR 41 LEU 220 -0.34646 - 34 GLU 43 ASN 45 -0.74728 - 35 GLU 43 PRO 79 -0.68421 - 36 ASP 44 ALA 78 -0.31502 - 37 SER 47 ASP 73 -0.32912 - 38 SER 47 GLY 74 -0.35986 - 39 ALA 48 LEU 72 -0.46848 - 40 VAL 49 THR 223 -0.82537 - 41 SER 50 PHE 70 -0.79159 - 42 ILE 51 GLN 69 -1.02441 - 43 HIS 52 GLY 68 -0.64266 - 44 VAL 53 SER 66 -0.85119 - 45 LEU 54 ASN 64 -0.32552 - 46 LEU 54 LYS 65 -0.53430 - 47 GLN 55 ASN 64 -0.31923 - 48 ARG 60 ALA 62 -0.94957 - 49 ALA 61 ASP 63 -0.89564 - 50 ILE 85 ALA 101 -0.44296 - 51 ILE 85 LYS 102 -0.30182 - 52 GLU 86 ALA 101 -0.33118 - 53 PHE 89 HIS 98 -0.41344 - 54 ASP 90 LEU 97 -0.60146 - 55 ILE 91 GLY 95 -0.45095 - 56 ILE 91 ILE 96 -0.45076 - 57 ASP 92 ASP 94 -0.86563 - 58 GLY 95 LYS 115 -0.30108 - 59 ILE 96 ILE 114 -0.34624 - 60 LEU 97 THR 113 -0.60556 - 61 HIS 98 ILE 112 -0.60985 - 62 VAL 99 LYS 111 -0.48623 - 63 SER 100 GLU 109 -0.39006 - 64 SER 100 GLN 110 -0.57553 - 65 ALA 101 LYS 108 -0.31441 - 66 ALA 101 GLU 109 -0.30831 - 67 LYS 102 GLY 107 -0.45405 - 68 ASP 103 ASN 105 -0.74237 - 69 LYS 115 SER 117 -0.88882 - 70 LEU 120 GLU 124 -0.44511 - 71 ASN 121 ASP 123 -1.11578 - 72 ASN 121 GLU 124 -0.73349 - 73 GLU 122 GLU 124 -1.85080 - 74 GLU 122 ILE 125 -0.61691 - 75 ASP 123 ILE 125 -1.05087 - 76 ASP 123 GLN 126 -0.48073 - 77 GLU 124 GLN 126 -1.43746 - 78 GLU 124 LYS 127 -0.69575 - 79 ILE 125 LYS 127 -1.66670 - 80 ILE 125 MET 128 -0.41530 - 81 GLN 126 MET 128 -1.25114 - 82 GLN 126 VAL 129 -0.63976 - 83 LYS 127 VAL 129 -1.34664 - 84 LYS 127 ARG 130 -0.44448 - 85 MET 128 ARG 130 -0.70026 - 86 MET 128 ASP 131 -0.39133 - 87 VAL 129 ASP 131 -1.05959 - 88 ARG 130 ALA 132 -0.51758 - 89 ASP 131 GLU 133 -1.22422 - 90 ASP 131 ALA 134 -0.42812 - 91 ALA 132 ALA 134 -0.89364 - 92 ALA 132 ASN 135 -0.67376 - 93 GLU 133 ASN 135 -1.79809 - 94 ASN 135 GLU 137 -1.13658 - 95 ASN 135 ALA 138 -0.48312 - 96 ALA 136 ALA 138 -1.05293 - 97 ALA 136 ASP 139 -0.52369 - 98 GLU 137 ASP 139 -1.88754 - 99 GLU 137 ARG 140 -0.62385 -100 ALA 138 ARG 140 -1.17607 -101 ALA 138 LYS 141 -0.60479 -102 ASP 139 LYS 141 -1.20295 -103 ASP 139 PHE 142 -0.39809 -104 ARG 140 PHE 142 -0.74282 -105 ARG 140 GLU 143 -0.47723 -106 LYS 141 GLU 143 -1.41306 -107 LYS 141 GLU 144 -0.40932 -108 PHE 142 GLU 144 -0.86861 -109 PHE 142 LEU 145 -0.37534 -110 GLU 143 LEU 145 -1.54192 -111 GLU 143 VAL 146 -0.42518 -112 GLU 144 VAL 146 -0.74884 -113 GLU 144 GLN 147 -0.36137 -114 LEU 145 GLN 147 -1.08042 -115 LEU 145 THR 148 -0.35774 -116 VAL 146 THR 148 -0.68896 -117 VAL 146 ARG 149 -0.43836 -118 GLN 147 ARG 149 -1.15872 -119 GLN 147 ASN 150 -0.43799 -120 THR 148 ASN 150 -0.90552 -121 THR 148 GLN 151 -0.33561 -122 ARG 149 GLN 151 -1.60741 -123 ARG 149 GLY 152 -0.49272 -124 ASN 150 GLY 152 -0.98293 -125 ASN 150 ASP 153 -0.33398 -126 GLN 151 ASP 153 -1.08052 -127 GLN 151 HIS 154 -0.55966 -128 GLY 152 HIS 154 -1.81212 -129 GLY 152 LEU 155 -0.82612 -130 ASP 153 LEU 155 -1.39923 -131 ASP 153 LEU 156 -0.65408 -132 HIS 154 LEU 156 -1.17308 -133 HIS 154 HIS 157 -0.57839 -134 LEU 155 HIS 157 -1.00278 -135 LEU 155 SER 158 -0.45598 -136 LEU 156 SER 158 -0.85461 -137 LEU 156 THR 159 -0.47298 -138 HIS 157 THR 159 -0.90550 -139 SER 158 ARG 160 -0.53264 -140 SER 158 LYS 161 -0.37201 -141 THR 159 LYS 161 -1.27836 -142 THR 159 GLN 162 -0.35695 -143 ARG 160 GLN 162 -0.57136 -144 LYS 161 VAL 163 -1.50593 -145 LYS 161 GLU 164 -0.45912 -146 GLN 162 GLU 164 -0.85420 -147 GLN 162 GLU 165 -0.35718 -148 VAL 163 GLU 165 -1.19544 -149 VAL 163 ALA 166 -0.43312 -150 GLU 164 ALA 166 -1.27027 -151 ALA 166 ASP 168 -0.99342 -152 ALA 166 LYS 169 -0.48771 -153 GLY 167 LYS 169 -0.68652 -154 PRO 171 ASP 173 -1.18094 -155 PRO 171 ASP 174 -0.61064 -156 ALA 172 ASP 174 -1.31164 -157 ALA 172 LYS 175 -0.46068 -158 ASP 173 LYS 175 -0.87912 -159 ASP 174 THR 176 -0.81970 -160 ASP 174 ALA 177 -0.33190 -161 LYS 175 ALA 177 -0.89845 -162 LYS 175 ILE 178 -0.43714 -163 THR 176 ILE 178 -1.02818 -164 THR 176 GLU 179 -0.37803 -165 ALA 177 GLU 179 -0.96975 -166 ALA 177 SER 180 -0.49962 -167 ILE 178 SER 180 -1.30561 -168 ILE 178 ALA 181 -0.58993 -169 GLU 179 ALA 181 -1.08935 -170 GLU 179 LEU 182 -0.44604 -171 SER 180 LEU 182 -1.10809 -172 SER 180 THR 183 -0.44370 -173 ALA 181 THR 183 -1.07697 -174 ALA 181 ALA 184 -0.47440 -175 LEU 182 ALA 184 -1.13046 -176 LEU 182 LEU 185 -0.47882 -177 THR 183 LEU 185 -1.10750 -178 THR 183 GLU 186 -0.44287 -179 ALA 184 GLU 186 -1.15868 -180 ALA 184 THR 187 -0.60374 -181 LEU 185 THR 187 -1.40505 -182 LEU 185 ALA 188 -0.59170 -183 GLU 186 ALA 188 -1.11652 -184 GLU 186 LEU 189 -0.37663 -185 THR 187 LEU 189 -1.08090 -186 ALA 188 LYS 190 -0.69390 -187 ASP 193 ALA 195 -0.99246 -188 ASP 193 ALA 196 -0.39788 -189 LYS 194 ALA 196 -1.15743 -190 LYS 194 ILE 197 -0.59810 -191 ALA 195 ILE 197 -1.37862 -192 ALA 195 GLU 198 -0.82402 -193 ALA 196 GLU 198 -1.37452 -194 ALA 196 ALA 199 -0.49157 -195 ILE 197 ALA 199 -0.90322 -196 ILE 197 LYS 200 -0.47783 -197 GLU 198 LYS 200 -1.17745 -198 GLU 198 MET 201 -0.40435 -199 ALA 199 MET 201 -0.89161 -200 ALA 199 GLN 202 -0.39294 -201 LYS 200 GLN 202 -1.53455 -202 LYS 200 GLU 203 -0.52523 -203 MET 201 GLU 203 -1.17741 -204 MET 201 LEU 204 -0.56001 -205 GLN 202 LEU 204 -1.64804 -206 GLN 202 ALA 205 -0.81697 -207 GLU 203 ALA 205 -1.45297 -208 GLU 203 GLN 206 -0.39816 -209 LEU 204 GLN 206 -0.88163 -210 LEU 204 VAL 207 -0.33971 -211 ALA 205 VAL 207 -0.62869 -212 SER 208 LYS 210 -0.99155 -213 SER 208 LEU 211 -0.40944 -214 GLN 209 LEU 211 -0.87679 -215 GLN 209 MET 212 -0.37040 -216 LYS 210 MET 212 -1.22263 -217 LYS 210 GLU 213 -0.51967 -218 LEU 211 GLU 213 -1.37766 -219 LEU 211 ILE 214 -0.76467 -220 MET 212 ILE 214 -1.36986 -221 MET 212 ALA 215 -0.62393 -222 GLU 213 ALA 215 -0.99630 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.50653 - 2 VAL 7 THR 29 -0.60351 - 3 PRO 9 LYS 27 -0.36937 - 4 LEU 10 ALA 26 -0.41807 - 5 LEU 10 GLY 56 -0.30124 - 6 SER 11 ILE 25 -0.71244 - 7 SER 11 GLN 55 -0.86665 - 8 LEU 12 THR 23 -0.48955 - 9 LEU 12 LEU 54 -0.67266 - 10 GLY 13 THR 22 -0.45168 - 11 GLY 13 VAL 53 -0.56460 - 12 ILE 14 MET 21 -0.44336 - 13 GLU 15 VAL 20 -0.82532 - 14 THR 16 GLY 18 -1.23909 - 15 GLY 19 ARG 60 -0.63816 - 16 VAL 20 LYS 59 -0.45249 - 17 ALA 26 ASN 28 -0.52127 - 18 PRO 32 ILE 91 -0.36530 - 19 THR 33 ASP 90 -0.48454 - 20 LYS 34 PHE 89 -0.45133 - 21 HIS 35 THR 88 -0.44021 - 22 SER 36 VAL 87 -0.39349 - 23 PHE 39 ARG 219 -0.77025 - 24 THR 41 ARG 80 -0.30112 - 25 THR 41 LEU 220 -0.34646 - 26 GLU 43 ASN 45 -0.74728 - 27 GLU 43 PRO 79 -0.68421 - 28 ASP 44 ALA 78 -0.31502 - 29 SER 47 GLY 74 -0.35986 - 30 ALA 48 LEU 72 -0.46848 - 31 VAL 49 THR 223 -0.82537 - 32 SER 50 PHE 70 -0.79159 - 33 ILE 51 GLN 69 -1.02441 - 34 HIS 52 GLY 68 -0.64266 - 35 VAL 53 SER 66 -0.85119 - 36 LEU 54 LYS 65 -0.53430 - 37 GLN 55 ASN 64 -0.31923 - 38 ARG 60 ALA 62 -0.94957 - 39 ALA 61 ASP 63 -0.89564 - 40 ILE 85 ALA 101 -0.44296 - 41 PHE 89 HIS 98 -0.41344 - 42 ASP 90 LEU 97 -0.60146 - 43 ILE 91 GLY 95 -0.45095 - 44 ASP 92 ASP 94 -0.86563 - 45 GLY 95 LYS 115 -0.30108 - 46 ILE 96 ILE 114 -0.34624 - 47 LEU 97 THR 113 -0.60556 - 48 HIS 98 ILE 112 -0.60985 - 49 VAL 99 LYS 111 -0.48623 - 50 SER 100 GLN 110 -0.57553 - 51 ALA 101 LYS 108 -0.31441 - 52 LYS 102 GLY 107 -0.45405 - 53 ASP 103 ASN 105 -0.74237 - 54 LYS 115 SER 117 -0.88882 - 55 LEU 120 GLU 124 -0.44511 - 56 ASN 121 ASP 123 -1.11578 - 57 ASN 121 GLU 124 -0.73349 - 58 GLU 122 GLU 124 -1.85080 - 59 GLU 122 ILE 125 -0.61691 - 60 ASP 123 ILE 125 -1.05087 - 61 ASP 123 GLN 126 -0.48073 - 62 GLU 124 GLN 126 -1.43746 - 63 GLU 124 LYS 127 -0.69575 - 64 ILE 125 LYS 127 -1.66670 - 65 ILE 125 MET 128 -0.41530 - 66 GLN 126 MET 128 -1.25114 - 67 GLN 126 VAL 129 -0.63976 - 68 LYS 127 VAL 129 -1.34664 - 69 LYS 127 ARG 130 -0.44448 - 70 MET 128 ARG 130 -0.70026 - 71 MET 128 ASP 131 -0.39133 - 72 VAL 129 ASP 131 -1.05959 - 73 ARG 130 ALA 132 -0.51758 - 74 ASP 131 GLU 133 -1.22422 - 75 ASP 131 ALA 134 -0.42812 - 76 ALA 132 ALA 134 -0.89364 - 77 ALA 132 ASN 135 -0.67376 - 78 GLU 133 ASN 135 -1.79809 - 79 ASN 135 GLU 137 -1.13658 - 80 ASN 135 ALA 138 -0.48312 - 81 ALA 136 ALA 138 -1.05293 - 82 ALA 136 ASP 139 -0.52369 - 83 GLU 137 ASP 139 -1.88754 - 84 GLU 137 ARG 140 -0.62385 - 85 ALA 138 ARG 140 -1.17607 - 86 ALA 138 LYS 141 -0.60479 - 87 ASP 139 LYS 141 -1.20295 - 88 ASP 139 PHE 142 -0.39809 - 89 ARG 140 PHE 142 -0.74282 - 90 ARG 140 GLU 143 -0.47723 - 91 LYS 141 GLU 143 -1.41306 - 92 LYS 141 GLU 144 -0.40932 - 93 PHE 142 GLU 144 -0.86861 - 94 PHE 142 LEU 145 -0.37534 - 95 GLU 143 LEU 145 -1.54192 - 96 GLU 143 VAL 146 -0.42518 - 97 GLU 144 VAL 146 -0.74884 - 98 GLU 144 GLN 147 -0.36137 - 99 LEU 145 GLN 147 -1.08042 -100 LEU 145 THR 148 -0.35774 -101 VAL 146 THR 148 -0.68896 -102 VAL 146 ARG 149 -0.43836 -103 GLN 147 ARG 149 -1.15872 -104 GLN 147 ASN 150 -0.43799 -105 THR 148 ASN 150 -0.90552 -106 THR 148 GLN 151 -0.33561 -107 ARG 149 GLN 151 -1.60741 -108 ARG 149 GLY 152 -0.49272 -109 ASN 150 GLY 152 -0.98293 -110 ASN 150 ASP 153 -0.33398 -111 GLN 151 ASP 153 -1.08052 -112 GLN 151 HIS 154 -0.55966 -113 GLY 152 HIS 154 -1.81212 -114 GLY 152 LEU 155 -0.82612 -115 ASP 153 LEU 155 -1.39923 -116 ASP 153 LEU 156 -0.65408 -117 HIS 154 LEU 156 -1.17308 -118 HIS 154 HIS 157 -0.57839 -119 LEU 155 HIS 157 -1.00278 -120 LEU 155 SER 158 -0.45598 -121 LEU 156 SER 158 -0.85461 -122 LEU 156 THR 159 -0.47298 -123 HIS 157 THR 159 -0.90550 -124 SER 158 ARG 160 -0.53264 -125 SER 158 LYS 161 -0.37201 -126 THR 159 LYS 161 -1.27836 -127 THR 159 GLN 162 -0.35695 -128 ARG 160 GLN 162 -0.57136 -129 LYS 161 VAL 163 -1.50593 -130 LYS 161 GLU 164 -0.45912 -131 GLN 162 GLU 164 -0.85420 -132 GLN 162 GLU 165 -0.35718 -133 VAL 163 GLU 165 -1.19544 -134 VAL 163 ALA 166 -0.43312 -135 GLU 164 ALA 166 -1.27027 -136 ALA 166 ASP 168 -0.99342 -137 ALA 166 LYS 169 -0.48771 -138 GLY 167 LYS 169 -0.68652 -139 PRO 171 ASP 173 -1.18094 -140 PRO 171 ASP 174 -0.61064 -141 ALA 172 ASP 174 -1.31164 -142 ALA 172 LYS 175 -0.46068 -143 ASP 173 LYS 175 -0.87912 -144 ASP 174 THR 176 -0.81970 -145 ASP 174 ALA 177 -0.33190 -146 LYS 175 ALA 177 -0.89845 -147 LYS 175 ILE 178 -0.43714 -148 THR 176 ILE 178 -1.02818 -149 THR 176 GLU 179 -0.37803 -150 ALA 177 GLU 179 -0.96975 -151 ALA 177 SER 180 -0.49962 -152 ILE 178 SER 180 -1.30561 -153 ILE 178 ALA 181 -0.58993 -154 GLU 179 ALA 181 -1.08935 -155 GLU 179 LEU 182 -0.44604 -156 SER 180 LEU 182 -1.10809 -157 SER 180 THR 183 -0.44370 -158 ALA 181 THR 183 -1.07697 -159 ALA 181 ALA 184 -0.47440 -160 LEU 182 ALA 184 -1.13046 -161 LEU 182 LEU 185 -0.47882 -162 THR 183 LEU 185 -1.10750 -163 THR 183 GLU 186 -0.44287 -164 ALA 184 GLU 186 -1.15868 -165 ALA 184 THR 187 -0.60374 -166 LEU 185 THR 187 -1.40505 -167 LEU 185 ALA 188 -0.59170 -168 GLU 186 ALA 188 -1.11652 -169 GLU 186 LEU 189 -0.37663 -170 THR 187 LEU 189 -1.08090 -171 ALA 188 LYS 190 -0.69390 -172 ASP 193 ALA 195 -0.99246 -173 ASP 193 ALA 196 -0.39788 -174 LYS 194 ALA 196 -1.15743 -175 LYS 194 ILE 197 -0.59810 -176 ALA 195 ILE 197 -1.37862 -177 ALA 195 GLU 198 -0.82402 -178 ALA 196 GLU 198 -1.37452 -179 ALA 196 ALA 199 -0.49157 -180 ILE 197 ALA 199 -0.90322 -181 ILE 197 LYS 200 -0.47783 -182 GLU 198 LYS 200 -1.17745 -183 GLU 198 MET 201 -0.40435 -184 ALA 199 MET 201 -0.89161 -185 ALA 199 GLN 202 -0.39294 -186 LYS 200 GLN 202 -1.53455 -187 LYS 200 GLU 203 -0.52523 -188 MET 201 GLU 203 -1.17741 -189 MET 201 LEU 204 -0.56001 -190 GLN 202 LEU 204 -1.64804 -191 GLN 202 ALA 205 -0.81697 -192 GLU 203 ALA 205 -1.45297 -193 GLU 203 GLN 206 -0.39816 -194 LEU 204 GLN 206 -0.88163 -195 LEU 204 VAL 207 -0.33971 -196 ALA 205 VAL 207 -0.62869 -197 SER 208 LYS 210 -0.99155 -198 SER 208 LEU 211 -0.40944 -199 GLN 209 LEU 211 -0.87679 -200 GLN 209 MET 212 -0.37040 -201 LYS 210 MET 212 -1.22263 -202 LYS 210 GLU 213 -0.51967 -203 LEU 211 GLU 213 -1.37766 -204 LEU 211 ILE 214 -0.76467 -205 MET 212 ILE 214 -1.36986 -206 MET 212 ALA 215 -0.62393 -207 GLU 213 ALA 215 -0.99630 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 95 101 116 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.384177310759541 1 - roznica 0.384250707556218 1 - roznica 0.384307506193799 1 - roznica 0.384347679635179 1 - roznica 0.384371239097852 1 - roznica 0.384378234858487 1 - roznica 0.384368756464022 1 - roznica 0.384342932372062 1 - roznica 0.384300929062213 1 - roznica 0.384242949644203 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ALA 42 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 PRO 79 - 90 ALA 42 ARG 80 - 91 GLU 43 ASN 45 - 92 GLU 43 PRO 79 - 93 ASP 44 GLN 46 - 94 ASP 44 PRO 77 - 95 ASP 44 ALA 78 - 96 ASP 44 PRO 79 - 97 ASN 45 SER 47 - 98 ASN 45 PRO 77 - 99 GLN 46 ALA 48 -100 SER 47 ASP 73 -101 SER 47 GLY 74 -102 ALA 48 ASN 71 -103 ALA 48 LEU 72 -104 ALA 48 ASP 73 -105 ALA 48 THR 223 -106 VAL 49 PHE 70 -107 VAL 49 ASN 71 -108 VAL 49 LEU 222 -109 VAL 49 THR 223 -110 SER 50 GLN 69 -111 SER 50 PHE 70 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 PRO 79 GLY 81 -138 ARG 80 MET 82 -139 GLY 81 PRO 83 -140 ILE 85 ALA 101 -141 ILE 85 LYS 102 -142 GLU 86 SER 100 -143 GLU 86 ALA 101 -144 VAL 87 VAL 99 -145 VAL 87 SER 100 -146 THR 88 HIS 98 -147 THR 88 VAL 99 -148 PHE 89 LEU 97 -149 PHE 89 HIS 98 -150 ASP 90 ILE 96 -151 ASP 90 LEU 97 -152 ILE 91 ALA 93 -153 ILE 91 ASP 94 -154 ILE 91 GLY 95 -155 ILE 91 ILE 96 -156 ILE 91 LEU 97 -157 ASP 92 ASP 94 -158 ASP 92 GLY 95 -159 ALA 93 GLY 95 -160 ASP 94 ILE 96 -161 GLY 95 LYS 115 -162 ILE 96 THR 113 -163 ILE 96 ILE 114 -164 ILE 96 LYS 115 -165 LEU 97 ILE 112 -166 LEU 97 THR 113 -167 HIS 98 LYS 111 -168 HIS 98 ILE 112 -169 HIS 98 THR 113 -170 VAL 99 GLN 110 -171 VAL 99 LYS 111 -172 SER 100 GLU 109 -173 SER 100 GLN 110 -174 ALA 101 LYS 108 -175 ALA 101 GLU 109 -176 LYS 102 LYS 104 -177 LYS 102 SER 106 -178 LYS 102 GLY 107 -179 LYS 102 LYS 108 -180 ASP 103 ASN 105 -181 ASP 103 SER 106 -182 LYS 104 SER 106 -183 ASN 105 GLY 107 -184 SER 106 LYS 108 -185 ILE 114 ALA 116 -186 LYS 115 SER 117 -187 ALA 116 SER 118 -188 LEU 120 GLU 122 -189 LEU 120 ASP 123 -190 LEU 120 GLU 124 -191 ASN 121 ASP 123 -192 ASN 121 GLU 124 -193 ASN 121 ILE 125 -194 GLU 122 GLU 124 -195 GLU 122 ILE 125 -196 GLU 122 GLN 126 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 GLU 137 LYS 141 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 174 -300 PRO 171 ASP 173 -301 PRO 171 ASP 174 -302 PRO 171 LYS 175 -303 ALA 172 ASP 174 -304 ALA 172 LYS 175 -305 ASP 173 LYS 175 -306 ASP 173 THR 176 -307 ASP 174 THR 176 -308 ASP 174 ALA 177 -309 LYS 175 ALA 177 -310 LYS 175 ILE 178 -311 THR 176 ILE 178 -312 THR 176 GLU 179 -313 ALA 177 GLU 179 -314 ALA 177 SER 180 -315 ALA 177 ALA 181 -316 ILE 178 SER 180 -317 ILE 178 ALA 181 -318 ILE 178 LEU 182 -319 GLU 179 ALA 181 -320 GLU 179 LEU 182 -321 SER 180 LEU 182 -322 SER 180 THR 183 -323 ALA 181 THR 183 -324 ALA 181 ALA 184 -325 LEU 182 ALA 184 -326 LEU 182 LEU 185 -327 THR 183 LEU 185 -328 THR 183 GLU 186 -329 THR 183 THR 187 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ALA 196 LYS 200 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 ILE 197 MET 201 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLN 202 GLN 206 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 GLN 206 SER 208 -375 VAL 207 GLN 209 -376 SER 208 LYS 210 -377 SER 208 LEU 211 -378 GLN 209 LEU 211 -379 GLN 209 MET 212 -380 LYS 210 MET 212 -381 LYS 210 GLU 213 -382 LYS 210 ILE 214 -383 LEU 211 GLU 213 -384 LEU 211 ILE 214 -385 LEU 211 ALA 215 -386 MET 212 ILE 214 -387 MET 212 ALA 215 -388 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.665785458892 - VDW energy between peptide-group centers: -388.145777946848 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.49898 - 2 VAL 7 ASN 28 -0.57689 - 3 VAL 7 THR 29 -0.60303 - 4 PRO 9 LYS 27 -0.36949 - 5 LEU 10 ALA 26 -0.41754 - 6 LEU 10 GLN 55 -0.49662 - 7 LEU 10 GLY 56 -0.30262 - 8 SER 11 ILE 25 -0.72019 - 9 SER 11 GLN 55 -0.85988 - 10 LEU 12 THR 23 -0.48941 - 11 LEU 12 LEU 24 -0.39637 - 12 LEU 12 LEU 54 -0.66540 - 13 GLY 13 MET 21 -0.35105 - 14 GLY 13 THR 22 -0.44816 - 15 GLY 13 VAL 53 -0.56451 - 16 ILE 14 MET 21 -0.44056 - 17 GLU 15 GLY 19 -0.45562 - 18 GLU 15 VAL 20 -0.83142 - 19 THR 16 GLY 18 -1.24605 - 20 GLY 19 ARG 60 -0.63840 - 21 VAL 20 LYS 59 -0.45205 - 22 VAL 20 ARG 60 -0.57117 - 23 ALA 26 ASN 28 -0.52067 - 24 PRO 32 ILE 91 -0.36261 - 25 THR 33 ASP 90 -0.48159 - 26 LYS 34 THR 88 -0.31713 - 27 LYS 34 PHE 89 -0.45229 - 28 HIS 35 THR 88 -0.44021 - 29 SER 36 VAL 87 -0.39353 - 30 PHE 39 ARG 219 -0.76395 - 31 SER 40 LEU 220 -0.33889 - 32 THR 41 ARG 80 -0.30311 - 33 THR 41 LEU 220 -0.34171 - 34 GLU 43 ASN 45 -0.74432 - 35 GLU 43 PRO 79 -0.67308 - 36 ASP 44 ALA 78 -0.31257 - 37 SER 47 ASP 73 -0.32924 - 38 SER 47 GLY 74 -0.36047 - 39 ALA 48 LEU 72 -0.47001 - 40 VAL 49 THR 223 -0.82069 - 41 SER 50 PHE 70 -0.79358 - 42 ILE 51 GLN 69 -1.02432 - 43 HIS 52 GLY 68 -0.64041 - 44 VAL 53 SER 66 -0.85242 - 45 LEU 54 ASN 64 -0.32726 - 46 LEU 54 LYS 65 -0.53526 - 47 GLN 55 ASN 64 -0.31766 - 48 ARG 60 ALA 62 -0.94816 - 49 ALA 61 ASP 63 -0.89963 - 50 ILE 85 ALA 101 -0.44202 - 51 ILE 85 LYS 102 -0.30145 - 52 GLU 86 ALA 101 -0.32975 - 53 PHE 89 HIS 98 -0.41225 - 54 ASP 90 LEU 97 -0.60167 - 55 ILE 91 GLY 95 -0.45043 - 56 ILE 91 ILE 96 -0.45002 - 57 ASP 92 ASP 94 -0.85629 - 58 GLY 95 LYS 115 -0.30157 - 59 ILE 96 ILE 114 -0.34563 - 60 LEU 97 THR 113 -0.60539 - 61 HIS 98 ILE 112 -0.61135 - 62 VAL 99 LYS 111 -0.48580 - 63 SER 100 GLU 109 -0.38665 - 64 SER 100 GLN 110 -0.57513 - 65 ALA 101 LYS 108 -0.31355 - 66 ALA 101 GLU 109 -0.30617 - 67 LYS 102 GLY 107 -0.45215 - 68 ASP 103 ASN 105 -0.73951 - 69 LYS 115 SER 117 -0.89912 - 70 LEU 120 GLU 124 -0.44764 - 71 ASN 121 ASP 123 -1.11365 - 72 ASN 121 GLU 124 -0.72744 - 73 GLU 122 GLU 124 -1.82178 - 74 GLU 122 ILE 125 -0.61195 - 75 ASP 123 ILE 125 -1.04707 - 76 ASP 123 GLN 126 -0.48410 - 77 GLU 124 GLN 126 -1.44454 - 78 GLU 124 LYS 127 -0.69390 - 79 ILE 125 LYS 127 -1.64085 - 80 ILE 125 MET 128 -0.41725 - 81 GLN 126 MET 128 -1.24607 - 82 GLN 126 VAL 129 -0.64209 - 83 LYS 127 VAL 129 -1.35921 - 84 LYS 127 ARG 130 -0.44665 - 85 MET 128 ARG 130 -0.70136 - 86 MET 128 ASP 131 -0.39390 - 87 VAL 129 ASP 131 -1.06264 - 88 ARG 130 ALA 132 -0.51805 - 89 ASP 131 GLU 133 -1.24149 - 90 ASP 131 ALA 134 -0.43118 - 91 ALA 132 ALA 134 -0.89594 - 92 ALA 132 ASN 135 -0.66813 - 93 GLU 133 ASN 135 -1.76403 - 94 ASN 135 GLU 137 -1.15487 - 95 ASN 135 ALA 138 -0.48790 - 96 ALA 136 ALA 138 -1.06134 - 97 ALA 136 ASP 139 -0.52554 - 98 GLU 137 ASP 139 -1.87488 - 99 GLU 137 ARG 140 -0.61570 -100 ALA 138 ARG 140 -1.17938 -101 ALA 138 LYS 141 -0.60027 -102 ASP 139 LYS 141 -1.19959 -103 ASP 139 PHE 142 -0.40138 -104 ARG 140 PHE 142 -0.75052 -105 ARG 140 GLU 143 -0.48342 -106 LYS 141 GLU 143 -1.42766 -107 LYS 141 GLU 144 -0.40984 -108 PHE 142 GLU 144 -0.86139 -109 PHE 142 LEU 145 -0.37405 -110 GLU 143 LEU 145 -1.52834 -111 GLU 143 VAL 146 -0.42142 -112 GLU 144 VAL 146 -0.74403 -113 GLU 144 GLN 147 -0.35937 -114 LEU 145 GLN 147 -1.07900 -115 LEU 145 THR 148 -0.35898 -116 VAL 146 THR 148 -0.68517 -117 VAL 146 ARG 149 -0.43426 -118 GLN 147 ARG 149 -1.15195 -119 GLN 147 ASN 150 -0.43728 -120 THR 148 ASN 150 -0.90437 -121 THR 148 GLN 151 -0.33526 -122 ARG 149 GLN 151 -1.59030 -123 ARG 149 GLY 152 -0.49094 -124 ASN 150 GLY 152 -0.98093 -125 ASN 150 ASP 153 -0.33801 -126 GLN 151 ASP 153 -1.08000 -127 GLN 151 HIS 154 -0.56600 -128 GLY 152 HIS 154 -1.82357 -129 GLY 152 LEU 155 -0.83374 -130 ASP 153 LEU 155 -1.39439 -131 ASP 153 LEU 156 -0.65032 -132 HIS 154 LEU 156 -1.16085 -133 HIS 154 HIS 157 -0.57352 -134 LEU 155 HIS 157 -0.99857 -135 LEU 155 SER 158 -0.45628 -136 LEU 156 SER 158 -0.85759 -137 LEU 156 THR 159 -0.47560 -138 HIS 157 THR 159 -0.91204 -139 SER 158 ARG 160 -0.53159 -140 SER 158 LYS 161 -0.37392 -141 THR 159 LYS 161 -1.29132 -142 THR 159 GLN 162 -0.35699 -143 ARG 160 GLN 162 -0.56861 -144 LYS 161 VAL 163 -1.48943 -145 LYS 161 GLU 164 -0.45867 -146 GLN 162 GLU 164 -0.86211 -147 GLN 162 GLU 165 -0.35761 -148 VAL 163 GLU 165 -1.19694 -149 VAL 163 ALA 166 -0.42957 -150 GLU 164 ALA 166 -1.25319 -151 ALA 166 ASP 168 -0.99577 -152 ALA 166 LYS 169 -0.48664 -153 GLY 167 LYS 169 -0.68735 -154 PRO 171 ASP 173 -1.18432 -155 PRO 171 ASP 174 -0.61228 -156 ALA 172 ASP 174 -1.29743 -157 ALA 172 LYS 175 -0.46000 -158 ASP 173 LYS 175 -0.88188 -159 ASP 174 THR 176 -0.82017 -160 ASP 174 ALA 177 -0.33288 -161 LYS 175 ALA 177 -0.89953 -162 LYS 175 ILE 178 -0.43459 -163 THR 176 ILE 178 -1.02084 -164 THR 176 GLU 179 -0.37779 -165 ALA 177 GLU 179 -0.96747 -166 ALA 177 SER 180 -0.49885 -167 ILE 178 SER 180 -1.31105 -168 ILE 178 ALA 181 -0.59378 -169 GLU 179 ALA 181 -1.09479 -170 GLU 179 LEU 182 -0.44801 -171 SER 180 LEU 182 -1.10696 -172 SER 180 THR 183 -0.44173 -173 ALA 181 THR 183 -1.07850 -174 ALA 181 ALA 184 -0.47501 -175 LEU 182 ALA 184 -1.13177 -176 LEU 182 LEU 185 -0.47733 -177 THR 183 LEU 185 -1.10545 -178 THR 183 GLU 186 -0.44104 -179 ALA 184 GLU 186 -1.14789 -180 ALA 184 THR 187 -0.60382 -181 LEU 185 THR 187 -1.40858 -182 LEU 185 ALA 188 -0.59415 -183 GLU 186 ALA 188 -1.11986 -184 GLU 186 LEU 189 -0.37697 -185 THR 187 LEU 189 -1.07966 -186 ALA 188 LYS 190 -0.69343 -187 ASP 193 ALA 195 -1.00020 -188 ASP 193 ALA 196 -0.39774 -189 LYS 194 ALA 196 -1.15484 -190 LYS 194 ILE 197 -0.59956 -191 ALA 195 ILE 197 -1.37506 -192 ALA 195 GLU 198 -0.81995 -193 ALA 196 GLU 198 -1.38167 -194 ALA 196 ALA 199 -0.49597 -195 ILE 197 ALA 199 -0.90925 -196 ILE 197 LYS 200 -0.48381 -197 GLU 198 LYS 200 -1.19131 -198 GLU 198 MET 201 -0.40389 -199 ALA 199 MET 201 -0.88860 -200 ALA 199 GLN 202 -0.39188 -201 LYS 200 GLN 202 -1.51596 -202 LYS 200 GLU 203 -0.52012 -203 MET 201 GLU 203 -1.17752 -204 MET 201 LEU 204 -0.56176 -205 GLN 202 LEU 204 -1.65038 -206 GLN 202 ALA 205 -0.82202 -207 GLU 203 ALA 205 -1.45586 -208 GLU 203 GLN 206 -0.39858 -209 LEU 204 GLN 206 -0.88119 -210 LEU 204 VAL 207 -0.34274 -211 ALA 205 VAL 207 -0.63540 -212 SER 208 LYS 210 -0.98205 -213 SER 208 LEU 211 -0.41003 -214 GLN 209 LEU 211 -0.89104 -215 GLN 209 MET 212 -0.37512 -216 LYS 210 MET 212 -1.22468 -217 LYS 210 GLU 213 -0.52322 -218 LEU 211 GLU 213 -1.38116 -219 LEU 211 ILE 214 -0.76498 -220 MET 212 ILE 214 -1.36108 -221 MET 212 ALA 215 -0.61852 -222 GLU 213 ALA 215 -0.99244 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.49898 - 2 VAL 7 THR 29 -0.60303 - 3 PRO 9 LYS 27 -0.36949 - 4 LEU 10 ALA 26 -0.41754 - 5 LEU 10 GLY 56 -0.30262 - 6 SER 11 ILE 25 -0.72019 - 7 SER 11 GLN 55 -0.85988 - 8 LEU 12 THR 23 -0.48941 - 9 LEU 12 LEU 54 -0.66540 - 10 GLY 13 THR 22 -0.44816 - 11 GLY 13 VAL 53 -0.56451 - 12 ILE 14 MET 21 -0.44056 - 13 GLU 15 VAL 20 -0.83142 - 14 THR 16 GLY 18 -1.24605 - 15 GLY 19 ARG 60 -0.63840 - 16 VAL 20 LYS 59 -0.45205 - 17 ALA 26 ASN 28 -0.52067 - 18 PRO 32 ILE 91 -0.36261 - 19 THR 33 ASP 90 -0.48159 - 20 LYS 34 PHE 89 -0.45229 - 21 HIS 35 THR 88 -0.44021 - 22 SER 36 VAL 87 -0.39353 - 23 PHE 39 ARG 219 -0.76395 - 24 THR 41 ARG 80 -0.30311 - 25 THR 41 LEU 220 -0.34171 - 26 GLU 43 ASN 45 -0.74432 - 27 GLU 43 PRO 79 -0.67308 - 28 ASP 44 ALA 78 -0.31257 - 29 SER 47 GLY 74 -0.36047 - 30 ALA 48 LEU 72 -0.47001 - 31 VAL 49 THR 223 -0.82069 - 32 SER 50 PHE 70 -0.79358 - 33 ILE 51 GLN 69 -1.02432 - 34 HIS 52 GLY 68 -0.64041 - 35 VAL 53 SER 66 -0.85242 - 36 LEU 54 LYS 65 -0.53526 - 37 GLN 55 ASN 64 -0.31766 - 38 ARG 60 ALA 62 -0.94816 - 39 ALA 61 ASP 63 -0.89963 - 40 ILE 85 ALA 101 -0.44202 - 41 PHE 89 HIS 98 -0.41225 - 42 ASP 90 LEU 97 -0.60167 - 43 ILE 91 GLY 95 -0.45043 - 44 ASP 92 ASP 94 -0.85629 - 45 GLY 95 LYS 115 -0.30157 - 46 ILE 96 ILE 114 -0.34563 - 47 LEU 97 THR 113 -0.60539 - 48 HIS 98 ILE 112 -0.61135 - 49 VAL 99 LYS 111 -0.48580 - 50 SER 100 GLN 110 -0.57513 - 51 ALA 101 LYS 108 -0.31355 - 52 LYS 102 GLY 107 -0.45215 - 53 ASP 103 ASN 105 -0.73951 - 54 LYS 115 SER 117 -0.89912 - 55 LEU 120 GLU 124 -0.44764 - 56 ASN 121 ASP 123 -1.11365 - 57 ASN 121 GLU 124 -0.72744 - 58 GLU 122 GLU 124 -1.82178 - 59 GLU 122 ILE 125 -0.61195 - 60 ASP 123 ILE 125 -1.04707 - 61 ASP 123 GLN 126 -0.48410 - 62 GLU 124 GLN 126 -1.44454 - 63 GLU 124 LYS 127 -0.69390 - 64 ILE 125 LYS 127 -1.64085 - 65 ILE 125 MET 128 -0.41725 - 66 GLN 126 MET 128 -1.24607 - 67 GLN 126 VAL 129 -0.64209 - 68 LYS 127 VAL 129 -1.35921 - 69 LYS 127 ARG 130 -0.44665 - 70 MET 128 ARG 130 -0.70136 - 71 MET 128 ASP 131 -0.39390 - 72 VAL 129 ASP 131 -1.06264 - 73 ARG 130 ALA 132 -0.51805 - 74 ASP 131 GLU 133 -1.24149 - 75 ASP 131 ALA 134 -0.43118 - 76 ALA 132 ALA 134 -0.89594 - 77 ALA 132 ASN 135 -0.66813 - 78 GLU 133 ASN 135 -1.76403 - 79 ASN 135 GLU 137 -1.15487 - 80 ASN 135 ALA 138 -0.48790 - 81 ALA 136 ALA 138 -1.06134 - 82 ALA 136 ASP 139 -0.52554 - 83 GLU 137 ASP 139 -1.87488 - 84 GLU 137 ARG 140 -0.61570 - 85 ALA 138 ARG 140 -1.17938 - 86 ALA 138 LYS 141 -0.60027 - 87 ASP 139 LYS 141 -1.19959 - 88 ASP 139 PHE 142 -0.40138 - 89 ARG 140 PHE 142 -0.75052 - 90 ARG 140 GLU 143 -0.48342 - 91 LYS 141 GLU 143 -1.42766 - 92 LYS 141 GLU 144 -0.40984 - 93 PHE 142 GLU 144 -0.86139 - 94 PHE 142 LEU 145 -0.37405 - 95 GLU 143 LEU 145 -1.52834 - 96 GLU 143 VAL 146 -0.42142 - 97 GLU 144 VAL 146 -0.74403 - 98 GLU 144 GLN 147 -0.35937 - 99 LEU 145 GLN 147 -1.07900 -100 LEU 145 THR 148 -0.35898 -101 VAL 146 THR 148 -0.68517 -102 VAL 146 ARG 149 -0.43426 -103 GLN 147 ARG 149 -1.15195 -104 GLN 147 ASN 150 -0.43728 -105 THR 148 ASN 150 -0.90437 -106 THR 148 GLN 151 -0.33526 -107 ARG 149 GLN 151 -1.59030 -108 ARG 149 GLY 152 -0.49094 -109 ASN 150 GLY 152 -0.98093 -110 ASN 150 ASP 153 -0.33801 -111 GLN 151 ASP 153 -1.08000 -112 GLN 151 HIS 154 -0.56600 -113 GLY 152 HIS 154 -1.82357 -114 GLY 152 LEU 155 -0.83374 -115 ASP 153 LEU 155 -1.39439 -116 ASP 153 LEU 156 -0.65032 -117 HIS 154 LEU 156 -1.16085 -118 HIS 154 HIS 157 -0.57352 -119 LEU 155 HIS 157 -0.99857 -120 LEU 155 SER 158 -0.45628 -121 LEU 156 SER 158 -0.85759 -122 LEU 156 THR 159 -0.47560 -123 HIS 157 THR 159 -0.91204 -124 SER 158 ARG 160 -0.53159 -125 SER 158 LYS 161 -0.37392 -126 THR 159 LYS 161 -1.29132 -127 THR 159 GLN 162 -0.35699 -128 ARG 160 GLN 162 -0.56861 -129 LYS 161 VAL 163 -1.48943 -130 LYS 161 GLU 164 -0.45867 -131 GLN 162 GLU 164 -0.86211 -132 GLN 162 GLU 165 -0.35761 -133 VAL 163 GLU 165 -1.19694 -134 VAL 163 ALA 166 -0.42957 -135 GLU 164 ALA 166 -1.25319 -136 ALA 166 ASP 168 -0.99577 -137 ALA 166 LYS 169 -0.48664 -138 GLY 167 LYS 169 -0.68735 -139 PRO 171 ASP 173 -1.18432 -140 PRO 171 ASP 174 -0.61228 -141 ALA 172 ASP 174 -1.29743 -142 ALA 172 LYS 175 -0.46000 -143 ASP 173 LYS 175 -0.88188 -144 ASP 174 THR 176 -0.82017 -145 ASP 174 ALA 177 -0.33288 -146 LYS 175 ALA 177 -0.89953 -147 LYS 175 ILE 178 -0.43459 -148 THR 176 ILE 178 -1.02084 -149 THR 176 GLU 179 -0.37779 -150 ALA 177 GLU 179 -0.96747 -151 ALA 177 SER 180 -0.49885 -152 ILE 178 SER 180 -1.31105 -153 ILE 178 ALA 181 -0.59378 -154 GLU 179 ALA 181 -1.09479 -155 GLU 179 LEU 182 -0.44801 -156 SER 180 LEU 182 -1.10696 -157 SER 180 THR 183 -0.44173 -158 ALA 181 THR 183 -1.07850 -159 ALA 181 ALA 184 -0.47501 -160 LEU 182 ALA 184 -1.13177 -161 LEU 182 LEU 185 -0.47733 -162 THR 183 LEU 185 -1.10545 -163 THR 183 GLU 186 -0.44104 -164 ALA 184 GLU 186 -1.14789 -165 ALA 184 THR 187 -0.60382 -166 LEU 185 THR 187 -1.40858 -167 LEU 185 ALA 188 -0.59415 -168 GLU 186 ALA 188 -1.11986 -169 GLU 186 LEU 189 -0.37697 -170 THR 187 LEU 189 -1.07966 -171 ALA 188 LYS 190 -0.69343 -172 ASP 193 ALA 195 -1.00020 -173 ASP 193 ALA 196 -0.39774 -174 LYS 194 ALA 196 -1.15484 -175 LYS 194 ILE 197 -0.59956 -176 ALA 195 ILE 197 -1.37506 -177 ALA 195 GLU 198 -0.81995 -178 ALA 196 GLU 198 -1.38167 -179 ALA 196 ALA 199 -0.49597 -180 ILE 197 ALA 199 -0.90925 -181 ILE 197 LYS 200 -0.48381 -182 GLU 198 LYS 200 -1.19131 -183 GLU 198 MET 201 -0.40389 -184 ALA 199 MET 201 -0.88860 -185 ALA 199 GLN 202 -0.39188 -186 LYS 200 GLN 202 -1.51596 -187 LYS 200 GLU 203 -0.52012 -188 MET 201 GLU 203 -1.17752 -189 MET 201 LEU 204 -0.56176 -190 GLN 202 LEU 204 -1.65038 -191 GLN 202 ALA 205 -0.82202 -192 GLU 203 ALA 205 -1.45586 -193 GLU 203 GLN 206 -0.39858 -194 LEU 204 GLN 206 -0.88119 -195 LEU 204 VAL 207 -0.34274 -196 ALA 205 VAL 207 -0.63540 -197 SER 208 LYS 210 -0.98205 -198 SER 208 LEU 211 -0.41003 -199 GLN 209 LEU 211 -0.89104 -200 GLN 209 MET 212 -0.37512 -201 LYS 210 MET 212 -1.22468 -202 LYS 210 GLU 213 -0.52322 -203 LEU 211 GLU 213 -1.38116 -204 LEU 211 ILE 214 -0.76498 -205 MET 212 ILE 214 -1.36108 -206 MET 212 ALA 215 -0.61852 -207 GLU 213 ALA 215 -0.99244 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 95 101 116 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.384169123280775 1 - roznica 0.384079829882683 1 - roznica 0.383975370830575 1 - roznica 0.383856075471887 1 - roznica 0.383722298548635 1 - roznica 0.383574417578229 1 - roznica 0.383412830248267 1 - roznica 0.383237951861743 1 - roznica 0.383050212947196 1 - roznica 0.382850056807313 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ALA 42 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 ILE 51 GLY 68 -112 ILE 51 GLN 69 -113 ILE 51 PHE 70 -114 HIS 52 SER 66 -115 HIS 52 LEU 67 -116 HIS 52 GLY 68 -117 HIS 52 GLN 69 -118 VAL 53 LYS 65 -119 VAL 53 SER 66 -120 VAL 53 LEU 67 -121 LEU 54 ASN 64 -122 LEU 54 LYS 65 -123 LEU 54 SER 66 -124 GLN 55 ASN 64 -125 GLY 56 ARG 58 -126 GLU 57 LYS 59 -127 ARG 58 ARG 60 -128 LYS 59 ALA 61 -129 ARG 60 ALA 62 -130 ARG 60 ASP 63 -131 ALA 61 ASP 63 -132 ALA 62 ASN 64 -133 LYS 65 LEU 67 -134 SER 66 GLY 68 -135 ILE 75 PRO 77 -136 PRO 79 GLY 81 -137 ARG 80 MET 82 -138 GLY 81 PRO 83 -139 ILE 85 ALA 101 -140 ILE 85 LYS 102 -141 GLU 86 SER 100 -142 GLU 86 ALA 101 -143 VAL 87 VAL 99 -144 VAL 87 SER 100 -145 THR 88 HIS 98 -146 THR 88 VAL 99 -147 PHE 89 LEU 97 -148 PHE 89 HIS 98 -149 ASP 90 ILE 96 -150 ASP 90 LEU 97 -151 ILE 91 ALA 93 -152 ILE 91 ASP 94 -153 ILE 91 GLY 95 -154 ILE 91 ILE 96 -155 ILE 91 LEU 97 -156 ASP 92 ASP 94 -157 ASP 92 GLY 95 -158 ALA 93 GLY 95 -159 ASP 94 ILE 96 -160 GLY 95 LYS 115 -161 ILE 96 THR 113 -162 ILE 96 ILE 114 -163 ILE 96 LYS 115 -164 LEU 97 ILE 112 -165 LEU 97 THR 113 -166 HIS 98 LYS 111 -167 HIS 98 ILE 112 -168 HIS 98 THR 113 -169 VAL 99 GLN 110 -170 VAL 99 LYS 111 -171 SER 100 GLU 109 -172 SER 100 GLN 110 -173 ALA 101 LYS 108 -174 ALA 101 GLU 109 -175 LYS 102 LYS 104 -176 LYS 102 SER 106 -177 LYS 102 GLY 107 -178 LYS 102 LYS 108 -179 ASP 103 ASN 105 -180 ASP 103 SER 106 -181 LYS 104 SER 106 -182 ASN 105 GLY 107 -183 ILE 114 ALA 116 -184 LYS 115 SER 117 -185 ALA 116 SER 118 -186 LEU 120 GLU 122 -187 LEU 120 ASP 123 -188 LEU 120 GLU 124 -189 ASN 121 ASP 123 -190 ASN 121 GLU 124 -191 ASN 121 ILE 125 -192 GLU 122 GLU 124 -193 GLU 122 ILE 125 -194 GLU 122 GLN 126 -195 ASP 123 ILE 125 -196 ASP 123 GLN 126 -197 ASP 123 LYS 127 -198 GLU 124 GLN 126 -199 GLU 124 LYS 127 -200 ILE 125 LYS 127 -201 ILE 125 MET 128 -202 GLN 126 MET 128 -203 GLN 126 VAL 129 -204 GLN 126 ARG 130 -205 LYS 127 VAL 129 -206 LYS 127 ARG 130 -207 LYS 127 ASP 131 -208 MET 128 ARG 130 -209 MET 128 ASP 131 -210 VAL 129 ASP 131 -211 VAL 129 ALA 132 -212 ARG 130 ALA 132 -213 ARG 130 GLU 133 -214 ASP 131 GLU 133 -215 ASP 131 ALA 134 -216 ASP 131 ASN 135 -217 ALA 132 ALA 134 -218 ALA 132 ASN 135 -219 GLU 133 ASN 135 -220 ALA 134 ALA 136 -221 ASN 135 GLU 137 -222 ASN 135 ALA 138 -223 ALA 136 ALA 138 -224 ALA 136 ASP 139 -225 GLU 137 ASP 139 -226 GLU 137 ARG 140 -227 GLU 137 LYS 141 -228 ALA 138 ARG 140 -229 ALA 138 LYS 141 -230 ALA 138 PHE 142 -231 ASP 139 LYS 141 -232 ASP 139 PHE 142 -233 ASP 139 GLU 143 -234 ARG 140 PHE 142 -235 ARG 140 GLU 143 -236 LYS 141 GLU 143 -237 LYS 141 GLU 144 -238 PHE 142 GLU 144 -239 PHE 142 LEU 145 -240 GLU 143 LEU 145 -241 GLU 143 VAL 146 -242 GLU 144 VAL 146 -243 GLU 144 GLN 147 -244 LEU 145 GLN 147 -245 LEU 145 THR 148 -246 LEU 145 ARG 149 -247 VAL 146 THR 148 -248 VAL 146 ARG 149 -249 VAL 146 ASN 150 -250 GLN 147 ARG 149 -251 GLN 147 ASN 150 -252 THR 148 ASN 150 -253 THR 148 GLN 151 -254 ARG 149 GLN 151 -255 ARG 149 GLY 152 -256 ASN 150 GLY 152 -257 ASN 150 ASP 153 -258 GLN 151 ASP 153 -259 GLN 151 HIS 154 -260 GLN 151 LEU 155 -261 GLY 152 HIS 154 -262 GLY 152 LEU 155 -263 GLY 152 LEU 156 -264 ASP 153 LEU 155 -265 ASP 153 LEU 156 -266 ASP 153 HIS 157 -267 HIS 154 LEU 156 -268 HIS 154 HIS 157 -269 HIS 154 SER 158 -270 LEU 155 HIS 157 -271 LEU 155 SER 158 -272 LEU 155 THR 159 -273 LEU 156 SER 158 -274 LEU 156 THR 159 -275 HIS 157 THR 159 -276 HIS 157 ARG 160 -277 SER 158 ARG 160 -278 SER 158 LYS 161 -279 SER 158 GLN 162 -280 THR 159 LYS 161 -281 THR 159 GLN 162 -282 ARG 160 GLN 162 -283 ARG 160 VAL 163 -284 LYS 161 VAL 163 -285 LYS 161 GLU 164 -286 GLN 162 GLU 164 -287 GLN 162 GLU 165 -288 VAL 163 GLU 165 -289 VAL 163 ALA 166 -290 GLU 164 ALA 166 -291 GLU 165 GLY 167 -292 ALA 166 ASP 168 -293 ALA 166 LYS 169 -294 GLY 167 LYS 169 -295 ASP 168 LEU 170 -296 LEU 170 ALA 172 -297 LEU 170 ASP 174 -298 PRO 171 ASP 173 -299 PRO 171 ASP 174 -300 PRO 171 LYS 175 -301 ALA 172 ASP 174 -302 ALA 172 LYS 175 -303 ASP 173 LYS 175 -304 ASP 173 THR 176 -305 ASP 174 THR 176 -306 ASP 174 ALA 177 -307 LYS 175 ALA 177 -308 LYS 175 ILE 178 -309 THR 176 ILE 178 -310 THR 176 GLU 179 -311 ALA 177 GLU 179 -312 ALA 177 SER 180 -313 ALA 177 ALA 181 -314 ILE 178 SER 180 -315 ILE 178 ALA 181 -316 ILE 178 LEU 182 -317 GLU 179 ALA 181 -318 GLU 179 LEU 182 -319 SER 180 LEU 182 -320 SER 180 THR 183 -321 ALA 181 THR 183 -322 ALA 181 ALA 184 -323 LEU 182 ALA 184 -324 LEU 182 LEU 185 -325 THR 183 LEU 185 -326 THR 183 GLU 186 -327 THR 183 THR 187 -328 ALA 184 GLU 186 -329 ALA 184 THR 187 -330 ALA 184 ALA 188 -331 LEU 185 THR 187 -332 LEU 185 ALA 188 -333 GLU 186 ALA 188 -334 GLU 186 LEU 189 -335 THR 187 LEU 189 -336 THR 187 LYS 190 -337 ALA 188 LYS 190 -338 LEU 189 GLY 191 -339 GLY 191 ASP 193 -340 GLU 192 LYS 194 -341 ASP 193 ALA 195 -342 ASP 193 ALA 196 -343 LYS 194 ALA 196 -344 LYS 194 ILE 197 -345 LYS 194 GLU 198 -346 ALA 195 ILE 197 -347 ALA 195 GLU 198 -348 ALA 195 ALA 199 -349 ALA 196 GLU 198 -350 ALA 196 ALA 199 -351 ALA 196 LYS 200 -352 ILE 197 ALA 199 -353 ILE 197 LYS 200 -354 ILE 197 MET 201 -355 GLU 198 LYS 200 -356 GLU 198 MET 201 -357 ALA 199 MET 201 -358 ALA 199 GLN 202 -359 LYS 200 GLN 202 -360 LYS 200 GLU 203 -361 MET 201 GLU 203 -362 MET 201 LEU 204 -363 MET 201 ALA 205 -364 GLN 202 LEU 204 -365 GLN 202 ALA 205 -366 GLN 202 GLN 206 -367 GLU 203 ALA 205 -368 GLU 203 GLN 206 -369 LEU 204 GLN 206 -370 LEU 204 VAL 207 -371 ALA 205 VAL 207 -372 GLN 206 SER 208 -373 VAL 207 GLN 209 -374 SER 208 LYS 210 -375 SER 208 LEU 211 -376 GLN 209 LEU 211 -377 GLN 209 MET 212 -378 LYS 210 MET 212 -379 LYS 210 GLU 213 -380 LYS 210 ILE 214 -381 LEU 211 GLU 213 -382 LEU 211 ILE 214 -383 LEU 211 ALA 215 -384 MET 212 ILE 214 -385 MET 212 ALA 215 -386 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.533296867304 - VDW energy between peptide-group centers: -389.095198317497 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.49240 - 2 VAL 7 ASN 28 -0.57807 - 3 VAL 7 THR 29 -0.60165 - 4 PRO 9 LYS 27 -0.36960 - 5 LEU 10 ALA 26 -0.41692 - 6 LEU 10 GLN 55 -0.49811 - 7 LEU 10 GLY 56 -0.30414 - 8 SER 11 ILE 25 -0.72695 - 9 SER 11 GLN 55 -0.85271 - 10 LEU 12 THR 23 -0.48909 - 11 LEU 12 LEU 24 -0.40079 - 12 LEU 12 LEU 54 -0.66107 - 13 GLY 13 MET 21 -0.34857 - 14 GLY 13 THR 22 -0.44324 - 15 GLY 13 VAL 53 -0.56412 - 16 ILE 14 MET 21 -0.43727 - 17 GLU 15 GLY 19 -0.46068 - 18 GLU 15 VAL 20 -0.84077 - 19 THR 16 GLY 18 -1.25630 - 20 GLY 19 ARG 60 -0.64077 - 21 VAL 20 LYS 59 -0.45045 - 22 VAL 20 ARG 60 -0.56796 - 23 ALA 26 ASN 28 -0.52084 - 24 PRO 32 ILE 91 -0.36107 - 25 THR 33 ASP 90 -0.47894 - 26 LYS 34 THR 88 -0.31908 - 27 LYS 34 PHE 89 -0.45432 - 28 HIS 35 THR 88 -0.44140 - 29 SER 36 VAL 87 -0.39313 - 30 PHE 39 ARG 219 -0.75640 - 31 SER 40 LEU 220 -0.33528 - 32 THR 41 ARG 80 -0.30504 - 33 THR 41 LEU 220 -0.33741 - 34 GLU 43 ASN 45 -0.74320 - 35 GLU 43 PRO 79 -0.65040 - 36 ASP 44 ALA 78 -0.30970 - 37 SER 47 ASP 73 -0.32963 - 38 SER 47 GLY 74 -0.36050 - 39 ALA 48 LEU 72 -0.47164 - 40 VAL 49 THR 223 -0.81529 - 41 SER 50 PHE 70 -0.79620 - 42 ILE 51 GLN 69 -1.02750 - 43 HIS 52 GLY 68 -0.63703 - 44 VAL 53 SER 66 -0.85209 - 45 LEU 54 ASN 64 -0.32803 - 46 LEU 54 LYS 65 -0.53678 - 47 GLN 55 ASN 64 -0.31581 - 48 ARG 60 ALA 62 -0.94252 - 49 ALA 61 ASP 63 -0.90551 - 50 ILE 85 ALA 101 -0.43966 - 51 ILE 85 LYS 102 -0.30049 - 52 GLU 86 ALA 101 -0.32916 - 53 PHE 89 HIS 98 -0.41135 - 54 ASP 90 LEU 97 -0.60138 - 55 ILE 91 GLY 95 -0.44849 - 56 ILE 91 ILE 96 -0.44947 - 57 ASP 92 ASP 94 -0.84423 - 58 GLY 95 LYS 115 -0.30278 - 59 ILE 96 ILE 114 -0.34572 - 60 LEU 97 THR 113 -0.60477 - 61 HIS 98 ILE 112 -0.61350 - 62 VAL 99 LYS 111 -0.48527 - 63 SER 100 GLU 109 -0.38151 - 64 SER 100 GLN 110 -0.57387 - 65 ALA 101 LYS 108 -0.31215 - 66 ALA 101 GLU 109 -0.30331 - 67 LYS 102 GLY 107 -0.45015 - 68 ASP 103 ASN 105 -0.73458 - 69 LYS 115 SER 117 -0.90660 - 70 LEU 120 GLU 124 -0.44851 - 71 ASN 121 ASP 123 -1.10935 - 72 ASN 121 GLU 124 -0.71132 - 73 GLU 122 GLU 124 -1.76602 - 74 GLU 122 ILE 125 -0.60554 - 75 ASP 123 ILE 125 -1.05629 - 76 ASP 123 GLN 126 -0.49212 - 77 GLU 124 GLN 126 -1.46303 - 78 GLU 124 LYS 127 -0.69165 - 79 ILE 125 LYS 127 -1.60389 - 80 ILE 125 MET 128 -0.41782 - 81 GLN 126 MET 128 -1.23133 - 82 GLN 126 VAL 129 -0.64242 - 83 LYS 127 VAL 129 -1.38792 - 84 LYS 127 ARG 130 -0.45147 - 85 MET 128 ARG 130 -0.70572 - 86 MET 128 ASP 131 -0.39599 - 87 VAL 129 ASP 131 -1.06325 - 88 ARG 130 ALA 132 -0.52345 - 89 ASP 131 GLU 133 -1.27863 - 90 ASP 131 ALA 134 -0.43670 - 91 ALA 132 ALA 134 -0.90174 - 92 ALA 132 ASN 135 -0.65198 - 93 GLU 133 ASN 135 -1.68518 - 94 ASN 135 GLU 137 -1.19429 - 95 ASN 135 ALA 138 -0.49776 - 96 ALA 136 ALA 138 -1.06703 - 97 ALA 136 ASP 139 -0.52496 - 98 GLU 137 ASP 139 -1.83382 - 99 GLU 137 ARG 140 -0.60184 -100 ALA 138 ARG 140 -1.18184 -101 ALA 138 LYS 141 -0.59457 -102 ASP 139 LYS 141 -1.19842 -103 ASP 139 PHE 142 -0.40869 -104 ARG 140 PHE 142 -0.76372 -105 ARG 140 GLU 143 -0.49273 -106 LYS 141 GLU 143 -1.45460 -107 LYS 141 GLU 144 -0.41057 -108 PHE 142 GLU 144 -0.85012 -109 PHE 142 LEU 145 -0.37218 -110 GLU 143 LEU 145 -1.50500 -111 GLU 143 VAL 146 -0.41565 -112 GLU 144 VAL 146 -0.74062 -113 GLU 144 GLN 147 -0.35776 -114 LEU 145 GLN 147 -1.07605 -115 LEU 145 THR 148 -0.36150 -116 VAL 146 THR 148 -0.68334 -117 VAL 146 ARG 149 -0.43164 -118 GLN 147 ARG 149 -1.14906 -119 GLN 147 ASN 150 -0.43675 -120 THR 148 ASN 150 -0.90570 -121 THR 148 GLN 151 -0.33461 -122 ARG 149 GLN 151 -1.56310 -123 ARG 149 GLY 152 -0.48734 -124 ASN 150 GLY 152 -0.98259 -125 ASN 150 ASP 153 -0.34266 -126 GLN 151 ASP 153 -1.08392 -127 GLN 151 HIS 154 -0.57268 -128 GLY 152 HIS 154 -1.82415 -129 GLY 152 LEU 155 -0.84007 -130 ASP 153 LEU 155 -1.39130 -131 ASP 153 LEU 156 -0.64678 -132 HIS 154 LEU 156 -1.14800 -133 HIS 154 HIS 157 -0.56989 -134 LEU 155 HIS 157 -0.99560 -135 LEU 155 SER 158 -0.45710 -136 LEU 156 SER 158 -0.85979 -137 LEU 156 THR 159 -0.47585 -138 HIS 157 THR 159 -0.91722 -139 SER 158 ARG 160 -0.53510 -140 SER 158 LYS 161 -0.37985 -141 THR 159 LYS 161 -1.31487 -142 THR 159 GLN 162 -0.35865 -143 ARG 160 GLN 162 -0.56721 -144 LYS 161 VAL 163 -1.45114 -145 LYS 161 GLU 164 -0.45562 -146 GLN 162 GLU 164 -0.87681 -147 GLN 162 GLU 165 -0.35998 -148 VAL 163 GLU 165 -1.20255 -149 VAL 163 ALA 166 -0.42610 -150 GLU 164 ALA 166 -1.23220 -151 ALA 166 ASP 168 -0.99685 -152 ALA 166 LYS 169 -0.48440 -153 GLY 167 LYS 169 -0.68642 -154 PRO 171 ASP 173 -1.19080 -155 PRO 171 ASP 174 -0.61464 -156 ALA 172 ASP 174 -1.28909 -157 ALA 172 LYS 175 -0.45998 -158 ASP 173 LYS 175 -0.88376 -159 ASP 174 THR 176 -0.82290 -160 ASP 174 ALA 177 -0.33473 -161 LYS 175 ALA 177 -0.90242 -162 LYS 175 ILE 178 -0.43311 -163 THR 176 ILE 178 -1.01417 -164 THR 176 GLU 179 -0.37708 -165 ALA 177 GLU 179 -0.96285 -166 ALA 177 SER 180 -0.49600 -167 ILE 178 SER 180 -1.31329 -168 ILE 178 ALA 181 -0.59702 -169 GLU 179 ALA 181 -1.10409 -170 GLU 179 LEU 182 -0.45084 -171 SER 180 LEU 182 -1.10865 -172 SER 180 THR 183 -0.44025 -173 ALA 181 THR 183 -1.07952 -174 ALA 181 ALA 184 -0.47560 -175 LEU 182 ALA 184 -1.13216 -176 LEU 182 LEU 185 -0.47580 -177 THR 183 LEU 185 -1.10444 -178 THR 183 GLU 186 -0.43919 -179 ALA 184 GLU 186 -1.13676 -180 ALA 184 THR 187 -0.60502 -181 LEU 185 THR 187 -1.41425 -182 LEU 185 ALA 188 -0.59757 -183 GLU 186 ALA 188 -1.12677 -184 GLU 186 LEU 189 -0.37796 -185 THR 187 LEU 189 -1.07487 -186 ALA 188 LYS 190 -0.69285 -187 ASP 193 ALA 195 -1.00489 -188 ASP 193 ALA 196 -0.39833 -189 LYS 194 ALA 196 -1.15962 -190 LYS 194 ILE 197 -0.60206 -191 ALA 195 ILE 197 -1.37137 -192 ALA 195 GLU 198 -0.81321 -193 ALA 196 GLU 198 -1.38140 -194 ALA 196 ALA 199 -0.49950 -195 ILE 197 ALA 199 -0.91655 -196 ILE 197 LYS 200 -0.49170 -197 GLU 198 LYS 200 -1.21307 -198 GLU 198 MET 201 -0.40489 -199 ALA 199 MET 201 -0.88406 -200 ALA 199 GLN 202 -0.39025 -201 LYS 200 GLN 202 -1.48703 -202 LYS 200 GLU 203 -0.51369 -203 MET 201 GLU 203 -1.18018 -204 MET 201 LEU 204 -0.56361 -205 GLN 202 LEU 204 -1.65578 -206 GLN 202 ALA 205 -0.82829 -207 GLU 203 ALA 205 -1.46265 -208 GLU 203 GLN 206 -0.39901 -209 LEU 204 GLN 206 -0.88323 -210 LEU 204 VAL 207 -0.34575 -211 ALA 205 VAL 207 -0.64137 -212 SER 208 LYS 210 -0.97042 -213 SER 208 LEU 211 -0.41084 -214 GLN 209 LEU 211 -0.90790 -215 GLN 209 MET 212 -0.38002 -216 LYS 210 MET 212 -1.22488 -217 LYS 210 GLU 213 -0.52588 -218 LEU 211 GLU 213 -1.38238 -219 LEU 211 ILE 214 -0.76432 -220 MET 212 ILE 214 -1.35473 -221 MET 212 ALA 215 -0.61421 -222 GLU 213 ALA 215 -0.99080 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.49240 - 2 VAL 7 THR 29 -0.60165 - 3 PRO 9 LYS 27 -0.36960 - 4 LEU 10 ALA 26 -0.41692 - 5 LEU 10 GLY 56 -0.30414 - 6 SER 11 ILE 25 -0.72695 - 7 SER 11 GLN 55 -0.85271 - 8 LEU 12 THR 23 -0.48909 - 9 LEU 12 LEU 54 -0.66107 - 10 GLY 13 THR 22 -0.44324 - 11 GLY 13 VAL 53 -0.56412 - 12 ILE 14 MET 21 -0.43727 - 13 GLU 15 VAL 20 -0.84077 - 14 THR 16 GLY 18 -1.25630 - 15 GLY 19 ARG 60 -0.64077 - 16 VAL 20 LYS 59 -0.45045 - 17 ALA 26 ASN 28 -0.52084 - 18 PRO 32 ILE 91 -0.36107 - 19 THR 33 ASP 90 -0.47894 - 20 LYS 34 PHE 89 -0.45432 - 21 HIS 35 THR 88 -0.44140 - 22 SER 36 VAL 87 -0.39313 - 23 PHE 39 ARG 219 -0.75640 - 24 THR 41 ARG 80 -0.30504 - 25 THR 41 LEU 220 -0.33741 - 26 GLU 43 ASN 45 -0.74320 - 27 GLU 43 PRO 79 -0.65040 - 28 ASP 44 ALA 78 -0.30970 - 29 SER 47 GLY 74 -0.36050 - 30 ALA 48 LEU 72 -0.47164 - 31 VAL 49 THR 223 -0.81529 - 32 SER 50 PHE 70 -0.79620 - 33 ILE 51 GLN 69 -1.02750 - 34 HIS 52 GLY 68 -0.63703 - 35 VAL 53 SER 66 -0.85209 - 36 LEU 54 LYS 65 -0.53678 - 37 GLN 55 ASN 64 -0.31581 - 38 ARG 60 ALA 62 -0.94252 - 39 ALA 61 ASP 63 -0.90551 - 40 ILE 85 ALA 101 -0.43966 - 41 PHE 89 HIS 98 -0.41135 - 42 ASP 90 LEU 97 -0.60138 - 43 ILE 91 ILE 96 -0.44947 - 44 ASP 92 ASP 94 -0.84423 - 45 GLY 95 LYS 115 -0.30278 - 46 ILE 96 ILE 114 -0.34572 - 47 LEU 97 THR 113 -0.60477 - 48 HIS 98 ILE 112 -0.61350 - 49 VAL 99 LYS 111 -0.48527 - 50 SER 100 GLN 110 -0.57387 - 51 ALA 101 LYS 108 -0.31215 - 52 LYS 102 GLY 107 -0.45015 - 53 ASP 103 ASN 105 -0.73458 - 54 LYS 115 SER 117 -0.90660 - 55 LEU 120 GLU 124 -0.44851 - 56 ASN 121 ASP 123 -1.10935 - 57 ASN 121 GLU 124 -0.71132 - 58 GLU 122 GLU 124 -1.76602 - 59 GLU 122 ILE 125 -0.60554 - 60 ASP 123 ILE 125 -1.05629 - 61 ASP 123 GLN 126 -0.49212 - 62 GLU 124 GLN 126 -1.46303 - 63 GLU 124 LYS 127 -0.69165 - 64 ILE 125 LYS 127 -1.60389 - 65 ILE 125 MET 128 -0.41782 - 66 GLN 126 MET 128 -1.23133 - 67 GLN 126 VAL 129 -0.64242 - 68 LYS 127 VAL 129 -1.38792 - 69 LYS 127 ARG 130 -0.45147 - 70 MET 128 ARG 130 -0.70572 - 71 MET 128 ASP 131 -0.39599 - 72 VAL 129 ASP 131 -1.06325 - 73 ARG 130 ALA 132 -0.52345 - 74 ASP 131 GLU 133 -1.27863 - 75 ASP 131 ALA 134 -0.43670 - 76 ALA 132 ALA 134 -0.90174 - 77 ALA 132 ASN 135 -0.65198 - 78 GLU 133 ASN 135 -1.68518 - 79 ASN 135 GLU 137 -1.19429 - 80 ASN 135 ALA 138 -0.49776 - 81 ALA 136 ALA 138 -1.06703 - 82 ALA 136 ASP 139 -0.52496 - 83 GLU 137 ASP 139 -1.83382 - 84 GLU 137 ARG 140 -0.60184 - 85 ALA 138 ARG 140 -1.18184 - 86 ALA 138 LYS 141 -0.59457 - 87 ASP 139 LYS 141 -1.19842 - 88 ASP 139 PHE 142 -0.40869 - 89 ARG 140 PHE 142 -0.76372 - 90 ARG 140 GLU 143 -0.49273 - 91 LYS 141 GLU 143 -1.45460 - 92 LYS 141 GLU 144 -0.41057 - 93 PHE 142 GLU 144 -0.85012 - 94 PHE 142 LEU 145 -0.37218 - 95 GLU 143 LEU 145 -1.50500 - 96 GLU 143 VAL 146 -0.41565 - 97 GLU 144 VAL 146 -0.74062 - 98 GLU 144 GLN 147 -0.35776 - 99 LEU 145 GLN 147 -1.07605 -100 LEU 145 THR 148 -0.36150 -101 VAL 146 THR 148 -0.68334 -102 VAL 146 ARG 149 -0.43164 -103 GLN 147 ARG 149 -1.14906 -104 GLN 147 ASN 150 -0.43675 -105 THR 148 ASN 150 -0.90570 -106 THR 148 GLN 151 -0.33461 -107 ARG 149 GLN 151 -1.56310 -108 ARG 149 GLY 152 -0.48734 -109 ASN 150 GLY 152 -0.98259 -110 ASN 150 ASP 153 -0.34266 -111 GLN 151 ASP 153 -1.08392 -112 GLN 151 HIS 154 -0.57268 -113 GLY 152 HIS 154 -1.82415 -114 GLY 152 LEU 155 -0.84007 -115 ASP 153 LEU 155 -1.39130 -116 ASP 153 LEU 156 -0.64678 -117 HIS 154 LEU 156 -1.14800 -118 HIS 154 HIS 157 -0.56989 -119 LEU 155 HIS 157 -0.99560 -120 LEU 155 SER 158 -0.45710 -121 LEU 156 SER 158 -0.85979 -122 LEU 156 THR 159 -0.47585 -123 HIS 157 THR 159 -0.91722 -124 SER 158 ARG 160 -0.53510 -125 SER 158 LYS 161 -0.37985 -126 THR 159 LYS 161 -1.31487 -127 THR 159 GLN 162 -0.35865 -128 ARG 160 GLN 162 -0.56721 -129 LYS 161 VAL 163 -1.45114 -130 LYS 161 GLU 164 -0.45562 -131 GLN 162 GLU 164 -0.87681 -132 GLN 162 GLU 165 -0.35998 -133 VAL 163 GLU 165 -1.20255 -134 VAL 163 ALA 166 -0.42610 -135 GLU 164 ALA 166 -1.23220 -136 ALA 166 ASP 168 -0.99685 -137 ALA 166 LYS 169 -0.48440 -138 GLY 167 LYS 169 -0.68642 -139 PRO 171 ASP 173 -1.19080 -140 PRO 171 ASP 174 -0.61464 -141 ALA 172 ASP 174 -1.28909 -142 ALA 172 LYS 175 -0.45998 -143 ASP 173 LYS 175 -0.88376 -144 ASP 174 THR 176 -0.82290 -145 ASP 174 ALA 177 -0.33473 -146 LYS 175 ALA 177 -0.90242 -147 LYS 175 ILE 178 -0.43311 -148 THR 176 ILE 178 -1.01417 -149 THR 176 GLU 179 -0.37708 -150 ALA 177 GLU 179 -0.96285 -151 ALA 177 SER 180 -0.49600 -152 ILE 178 SER 180 -1.31329 -153 ILE 178 ALA 181 -0.59702 -154 GLU 179 ALA 181 -1.10409 -155 GLU 179 LEU 182 -0.45084 -156 SER 180 LEU 182 -1.10865 -157 SER 180 THR 183 -0.44025 -158 ALA 181 THR 183 -1.07952 -159 ALA 181 ALA 184 -0.47560 -160 LEU 182 ALA 184 -1.13216 -161 LEU 182 LEU 185 -0.47580 -162 THR 183 LEU 185 -1.10444 -163 THR 183 GLU 186 -0.43919 -164 ALA 184 GLU 186 -1.13676 -165 ALA 184 THR 187 -0.60502 -166 LEU 185 THR 187 -1.41425 -167 LEU 185 ALA 188 -0.59757 -168 GLU 186 ALA 188 -1.12677 -169 GLU 186 LEU 189 -0.37796 -170 THR 187 LEU 189 -1.07487 -171 ALA 188 LYS 190 -0.69285 -172 ASP 193 ALA 195 -1.00489 -173 ASP 193 ALA 196 -0.39833 -174 LYS 194 ALA 196 -1.15962 -175 LYS 194 ILE 197 -0.60206 -176 ALA 195 ILE 197 -1.37137 -177 ALA 195 GLU 198 -0.81321 -178 ALA 196 GLU 198 -1.38140 -179 ALA 196 ALA 199 -0.49950 -180 ILE 197 ALA 199 -0.91655 -181 ILE 197 LYS 200 -0.49170 -182 GLU 198 LYS 200 -1.21307 -183 GLU 198 MET 201 -0.40489 -184 ALA 199 MET 201 -0.88406 -185 ALA 199 GLN 202 -0.39025 -186 LYS 200 GLN 202 -1.48703 -187 LYS 200 GLU 203 -0.51369 -188 MET 201 GLU 203 -1.18018 -189 MET 201 LEU 204 -0.56361 -190 GLN 202 LEU 204 -1.65578 -191 GLN 202 ALA 205 -0.82829 -192 GLU 203 ALA 205 -1.46265 -193 GLU 203 GLN 206 -0.39901 -194 LEU 204 GLN 206 -0.88323 -195 LEU 204 VAL 207 -0.34575 -196 ALA 205 VAL 207 -0.64137 -197 SER 208 LYS 210 -0.97042 -198 SER 208 LEU 211 -0.41084 -199 GLN 209 LEU 211 -0.90790 -200 GLN 209 MET 212 -0.38002 -201 LYS 210 MET 212 -1.22488 -202 LYS 210 GLU 213 -0.52588 -203 LEU 211 GLU 213 -1.38238 -204 LEU 211 ILE 214 -0.76432 -205 MET 212 ILE 214 -1.35473 -206 MET 212 ALA 215 -0.61421 -207 GLU 213 ALA 215 -0.99080 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.382637879518441 1 - roznica 0.382414199593622 1 - roznica 0.382179484085768 1 - roznica 0.381934204156998 1 - roznica 0.381678833471616 1 - roznica 0.381413846724664 1 - roznica 0.381139718352723 1 - roznica 0.380856921372853 1 - roznica 0.380565926397565 1 - roznica 0.380267200763081 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ALA 42 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 ILE 51 GLY 68 -112 ILE 51 GLN 69 -113 ILE 51 PHE 70 -114 HIS 52 SER 66 -115 HIS 52 LEU 67 -116 HIS 52 GLY 68 -117 HIS 52 GLN 69 -118 VAL 53 LYS 65 -119 VAL 53 SER 66 -120 VAL 53 LEU 67 -121 LEU 54 ASN 64 -122 LEU 54 LYS 65 -123 LEU 54 SER 66 -124 GLN 55 ASN 64 -125 GLY 56 ARG 58 -126 GLU 57 LYS 59 -127 ARG 58 ARG 60 -128 LYS 59 ALA 61 -129 ARG 60 ALA 62 -130 ARG 60 ASP 63 -131 ALA 61 ASP 63 -132 ALA 62 ASN 64 -133 LYS 65 LEU 67 -134 SER 66 GLY 68 -135 ILE 75 PRO 77 -136 PRO 79 GLY 81 -137 ARG 80 MET 82 -138 GLY 81 PRO 83 -139 ILE 85 ALA 101 -140 ILE 85 LYS 102 -141 GLU 86 SER 100 -142 GLU 86 ALA 101 -143 VAL 87 VAL 99 -144 VAL 87 SER 100 -145 THR 88 HIS 98 -146 THR 88 VAL 99 -147 PHE 89 LEU 97 -148 PHE 89 HIS 98 -149 ASP 90 ILE 96 -150 ASP 90 LEU 97 -151 ILE 91 ALA 93 -152 ILE 91 ASP 94 -153 ILE 91 GLY 95 -154 ILE 91 ILE 96 -155 ILE 91 LEU 97 -156 ASP 92 ASP 94 -157 ASP 92 GLY 95 -158 ALA 93 GLY 95 -159 ASP 94 ILE 96 -160 GLY 95 LYS 115 -161 ILE 96 THR 113 -162 ILE 96 ILE 114 -163 ILE 96 LYS 115 -164 LEU 97 ILE 112 -165 LEU 97 THR 113 -166 HIS 98 LYS 111 -167 HIS 98 ILE 112 -168 HIS 98 THR 113 -169 VAL 99 GLN 110 -170 VAL 99 LYS 111 -171 SER 100 GLU 109 -172 SER 100 GLN 110 -173 ALA 101 LYS 108 -174 ALA 101 GLU 109 -175 LYS 102 LYS 104 -176 LYS 102 SER 106 -177 LYS 102 GLY 107 -178 LYS 102 LYS 108 -179 ASP 103 ASN 105 -180 ASP 103 SER 106 -181 LYS 104 SER 106 -182 ASN 105 GLY 107 -183 ILE 114 ALA 116 -184 LYS 115 SER 117 -185 ALA 116 SER 118 -186 LEU 120 GLU 122 -187 LEU 120 ASP 123 -188 LEU 120 GLU 124 -189 ASN 121 ASP 123 -190 ASN 121 GLU 124 -191 ASN 121 ILE 125 -192 GLU 122 GLU 124 -193 GLU 122 ILE 125 -194 GLU 122 GLN 126 -195 ASP 123 ILE 125 -196 ASP 123 GLN 126 -197 ASP 123 LYS 127 -198 GLU 124 GLN 126 -199 GLU 124 LYS 127 -200 ILE 125 LYS 127 -201 ILE 125 MET 128 -202 GLN 126 MET 128 -203 GLN 126 VAL 129 -204 GLN 126 ARG 130 -205 LYS 127 VAL 129 -206 LYS 127 ARG 130 -207 LYS 127 ASP 131 -208 MET 128 ARG 130 -209 MET 128 ASP 131 -210 VAL 129 ASP 131 -211 VAL 129 ALA 132 -212 ARG 130 ALA 132 -213 ARG 130 GLU 133 -214 ASP 131 GLU 133 -215 ASP 131 ALA 134 -216 ASP 131 ASN 135 -217 ALA 132 ALA 134 -218 ALA 132 ASN 135 -219 GLU 133 ASN 135 -220 ALA 134 ALA 136 -221 ASN 135 GLU 137 -222 ASN 135 ALA 138 -223 ALA 136 ALA 138 -224 ALA 136 ASP 139 -225 GLU 137 ASP 139 -226 GLU 137 ARG 140 -227 GLU 137 LYS 141 -228 ALA 138 ARG 140 -229 ALA 138 LYS 141 -230 ALA 138 PHE 142 -231 ASP 139 LYS 141 -232 ASP 139 PHE 142 -233 ASP 139 GLU 143 -234 ARG 140 PHE 142 -235 ARG 140 GLU 143 -236 LYS 141 GLU 143 -237 LYS 141 GLU 144 -238 PHE 142 GLU 144 -239 PHE 142 LEU 145 -240 GLU 143 LEU 145 -241 GLU 143 VAL 146 -242 GLU 144 VAL 146 -243 GLU 144 GLN 147 -244 LEU 145 GLN 147 -245 LEU 145 THR 148 -246 LEU 145 ARG 149 -247 VAL 146 THR 148 -248 VAL 146 ARG 149 -249 VAL 146 ASN 150 -250 GLN 147 ARG 149 -251 GLN 147 ASN 150 -252 THR 148 ASN 150 -253 THR 148 GLN 151 -254 ARG 149 GLN 151 -255 ARG 149 GLY 152 -256 ASN 150 GLY 152 -257 ASN 150 ASP 153 -258 GLN 151 ASP 153 -259 GLN 151 HIS 154 -260 GLN 151 LEU 155 -261 GLY 152 HIS 154 -262 GLY 152 LEU 155 -263 GLY 152 LEU 156 -264 ASP 153 LEU 155 -265 ASP 153 LEU 156 -266 ASP 153 HIS 157 -267 HIS 154 LEU 156 -268 HIS 154 HIS 157 -269 HIS 154 SER 158 -270 LEU 155 HIS 157 -271 LEU 155 SER 158 -272 LEU 155 THR 159 -273 LEU 156 SER 158 -274 LEU 156 THR 159 -275 HIS 157 THR 159 -276 HIS 157 ARG 160 -277 SER 158 ARG 160 -278 SER 158 LYS 161 -279 SER 158 GLN 162 -280 THR 159 LYS 161 -281 THR 159 GLN 162 -282 ARG 160 GLN 162 -283 ARG 160 VAL 163 -284 LYS 161 VAL 163 -285 LYS 161 GLU 164 -286 GLN 162 GLU 164 -287 GLN 162 GLU 165 -288 VAL 163 GLU 165 -289 VAL 163 ALA 166 -290 GLU 164 ALA 166 -291 GLU 165 GLY 167 -292 ALA 166 ASP 168 -293 ALA 166 LYS 169 -294 GLY 167 LYS 169 -295 ASP 168 LEU 170 -296 LEU 170 ALA 172 -297 LEU 170 ASP 174 -298 PRO 171 ASP 173 -299 PRO 171 ASP 174 -300 PRO 171 LYS 175 -301 ALA 172 ASP 174 -302 ALA 172 LYS 175 -303 ASP 173 LYS 175 -304 ASP 173 THR 176 -305 ASP 174 THR 176 -306 ASP 174 ALA 177 -307 LYS 175 ALA 177 -308 LYS 175 ILE 178 -309 THR 176 ILE 178 -310 THR 176 GLU 179 -311 ALA 177 GLU 179 -312 ALA 177 SER 180 -313 ALA 177 ALA 181 -314 ILE 178 SER 180 -315 ILE 178 ALA 181 -316 ILE 178 LEU 182 -317 GLU 179 ALA 181 -318 GLU 179 LEU 182 -319 SER 180 LEU 182 -320 SER 180 THR 183 -321 ALA 181 THR 183 -322 ALA 181 ALA 184 -323 LEU 182 ALA 184 -324 LEU 182 LEU 185 -325 THR 183 LEU 185 -326 THR 183 GLU 186 -327 THR 183 THR 187 -328 ALA 184 GLU 186 -329 ALA 184 THR 187 -330 ALA 184 ALA 188 -331 LEU 185 THR 187 -332 LEU 185 ALA 188 -333 GLU 186 ALA 188 -334 GLU 186 LEU 189 -335 THR 187 LEU 189 -336 THR 187 LYS 190 -337 ALA 188 LYS 190 -338 LEU 189 GLY 191 -339 GLY 191 ASP 193 -340 GLU 192 LYS 194 -341 ASP 193 ALA 195 -342 ASP 193 ALA 196 -343 LYS 194 ALA 196 -344 LYS 194 ILE 197 -345 LYS 194 GLU 198 -346 ALA 195 ILE 197 -347 ALA 195 GLU 198 -348 ALA 195 ALA 199 -349 ALA 196 GLU 198 -350 ALA 196 ALA 199 -351 ALA 196 LYS 200 -352 ILE 197 ALA 199 -353 ILE 197 LYS 200 -354 ILE 197 MET 201 -355 GLU 198 LYS 200 -356 GLU 198 MET 201 -357 ALA 199 MET 201 -358 ALA 199 GLN 202 -359 LYS 200 GLN 202 -360 LYS 200 GLU 203 -361 MET 201 GLU 203 -362 MET 201 LEU 204 -363 MET 201 ALA 205 -364 GLN 202 LEU 204 -365 GLN 202 ALA 205 -366 GLN 202 GLN 206 -367 GLU 203 ALA 205 -368 GLU 203 GLN 206 -369 LEU 204 GLN 206 -370 LEU 204 VAL 207 -371 ALA 205 VAL 207 -372 ALA 205 SER 208 -373 GLN 206 SER 208 -374 VAL 207 GLN 209 -375 SER 208 LYS 210 -376 SER 208 LEU 211 -377 GLN 209 LEU 211 -378 GLN 209 MET 212 -379 LYS 210 MET 212 -380 LYS 210 GLU 213 -381 LYS 210 ILE 214 -382 LEU 211 GLU 213 -383 LEU 211 ILE 214 -384 LEU 211 ALA 215 -385 MET 212 ILE 214 -386 MET 212 ALA 215 -387 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.410882802110 - VDW energy between peptide-group centers: -390.094140847358 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.48637 - 2 VAL 7 ASN 28 -0.57912 - 3 VAL 7 THR 29 -0.59931 - 4 PRO 9 LYS 27 -0.36968 - 5 LEU 10 ALA 26 -0.41597 - 6 LEU 10 GLN 55 -0.50074 - 7 LEU 10 GLY 56 -0.30570 - 8 SER 11 ILE 25 -0.73266 - 9 SER 11 GLN 55 -0.84569 - 10 LEU 12 THR 23 -0.48872 - 11 LEU 12 LEU 24 -0.40567 - 12 LEU 12 LEU 54 -0.65903 - 13 GLY 13 MET 21 -0.34605 - 14 GLY 13 THR 22 -0.43771 - 15 GLY 13 VAL 53 -0.56372 - 16 ILE 14 MET 21 -0.43411 - 17 GLU 15 GLY 19 -0.46517 - 18 GLU 15 VAL 20 -0.85296 - 19 THR 16 GLY 18 -1.26837 - 20 GLY 19 ARG 60 -0.64421 - 21 VAL 20 LYS 59 -0.44752 - 22 VAL 20 ARG 60 -0.56555 - 23 ALA 26 ASN 28 -0.52146 - 24 PRO 32 ILE 91 -0.36047 - 25 THR 33 ASP 90 -0.47646 - 26 LYS 34 THR 88 -0.32110 - 27 LYS 34 PHE 89 -0.45755 - 28 HIS 35 THR 88 -0.44336 - 29 SER 36 VAL 87 -0.39223 - 30 PHE 39 ARG 219 -0.74789 - 31 SER 40 LEU 220 -0.33230 - 32 THR 41 ARG 80 -0.30673 - 33 THR 41 LEU 220 -0.33350 - 34 GLU 43 ASN 45 -0.74437 - 35 GLU 43 PRO 79 -0.61951 - 36 ASP 44 ALA 78 -0.30654 - 37 SER 47 ASP 73 -0.33023 - 38 SER 47 GLY 74 -0.35968 - 39 ALA 48 LEU 72 -0.47366 - 40 VAL 49 THR 223 -0.80926 - 41 SER 50 PHE 70 -0.79974 - 42 ILE 51 GLN 69 -1.03364 - 43 HIS 52 GLY 68 -0.63220 - 44 VAL 53 SER 66 -0.85039 - 45 LEU 54 ASN 64 -0.32803 - 46 LEU 54 LYS 65 -0.53844 - 47 GLN 55 ASN 64 -0.31370 - 48 ARG 60 ALA 62 -0.93282 - 49 ALA 61 ASP 63 -0.91202 - 50 ILE 85 ALA 101 -0.43628 - 51 GLU 86 ALA 101 -0.32946 - 52 PHE 89 HIS 98 -0.41048 - 53 ASP 90 LEU 97 -0.60055 - 54 ILE 91 GLY 95 -0.44537 - 55 ILE 91 ILE 96 -0.44940 - 56 ASP 92 ASP 94 -0.83089 - 57 GLY 95 LYS 115 -0.30460 - 58 ILE 96 ILE 114 -0.34635 - 59 LEU 97 THR 113 -0.60362 - 60 HIS 98 ILE 112 -0.61576 - 61 VAL 99 LYS 111 -0.48524 - 62 SER 100 GLU 109 -0.37578 - 63 SER 100 GLN 110 -0.57057 - 64 ALA 101 LYS 108 -0.31003 - 65 ALA 101 GLU 109 -0.30024 - 66 LYS 102 GLY 107 -0.44854 - 67 ASP 103 ASN 105 -0.72965 - 68 LYS 115 SER 117 -0.91134 - 69 LEU 120 GLU 124 -0.44755 - 70 ASN 121 ASP 123 -1.10341 - 71 ASN 121 GLU 124 -0.68784 - 72 GLU 122 GLU 124 -1.69321 - 73 GLU 122 ILE 125 -0.59868 - 74 ASP 123 ILE 125 -1.07870 - 75 ASP 123 GLN 126 -0.50400 - 76 GLU 124 GLN 126 -1.48974 - 77 GLU 124 LYS 127 -0.68912 - 78 ILE 125 LYS 127 -1.56017 - 79 ILE 125 MET 128 -0.41674 - 80 GLN 126 MET 128 -1.21043 - 81 GLN 126 VAL 129 -0.64076 - 82 LYS 127 VAL 129 -1.42662 - 83 LYS 127 ARG 130 -0.45808 - 84 MET 128 ARG 130 -0.71300 - 85 MET 128 ASP 131 -0.39768 - 86 VAL 129 ASP 131 -1.06060 - 87 ARG 130 ALA 132 -0.53355 - 88 ASP 131 GLU 133 -1.32902 - 89 ASP 131 ALA 134 -0.44373 - 90 ALA 132 ALA 134 -0.91023 - 91 ALA 132 ASN 135 -0.62891 - 92 GLU 133 ASN 135 -1.57977 - 93 ASN 135 GLU 137 -1.24877 - 94 ASN 135 ALA 138 -0.51149 - 95 ALA 136 ALA 138 -1.06847 - 96 ALA 136 ASP 139 -0.52186 - 97 GLU 137 ASP 139 -1.77139 - 98 GLU 137 ARG 140 -0.58400 - 99 ALA 138 ARG 140 -1.18056 -100 ALA 138 LYS 141 -0.58765 -101 ASP 139 LYS 141 -1.19888 -102 ASP 139 PHE 142 -0.41946 -103 ARG 140 PHE 142 -0.78122 -104 ARG 140 GLU 143 -0.50449 -105 LYS 141 GLU 143 -1.49167 -106 LYS 141 GLU 144 -0.41140 -107 PHE 142 GLU 144 -0.83597 -108 PHE 142 LEU 145 -0.36964 -109 GLU 143 LEU 145 -1.47510 -110 GLU 143 VAL 146 -0.40843 -111 GLU 144 VAL 146 -0.73941 -112 GLU 144 GLN 147 -0.35664 -113 LEU 145 GLN 147 -1.07265 -114 LEU 145 THR 148 -0.36526 -115 VAL 146 THR 148 -0.68397 -116 VAL 146 ARG 149 -0.43057 -117 GLN 147 ARG 149 -1.14993 -118 GLN 147 ASN 150 -0.43595 -119 THR 148 ASN 150 -0.90789 -120 THR 148 GLN 151 -0.33342 -121 ARG 149 GLN 151 -1.52905 -122 ARG 149 GLY 152 -0.48237 -123 ASN 150 GLY 152 -0.98919 -124 ASN 150 ASP 153 -0.34800 -125 GLN 151 ASP 153 -1.09362 -126 GLN 151 HIS 154 -0.57957 -127 GLY 152 HIS 154 -1.81622 -128 GLY 152 LEU 155 -0.84470 -129 ASP 153 LEU 155 -1.39153 -130 ASP 153 LEU 156 -0.64369 -131 HIS 154 LEU 156 -1.13619 -132 HIS 154 HIS 157 -0.56764 -133 LEU 155 HIS 157 -0.99494 -134 LEU 155 SER 158 -0.45842 -135 LEU 156 SER 158 -0.86132 -136 LEU 156 THR 159 -0.47412 -137 HIS 157 THR 159 -0.92124 -138 SER 158 ARG 160 -0.54302 -139 SER 158 LYS 161 -0.38900 -140 THR 159 LYS 161 -1.34444 -141 THR 159 GLN 162 -0.36152 -142 ARG 160 GLN 162 -0.56738 -143 LYS 161 VAL 163 -1.39821 -144 LYS 161 GLU 164 -0.45075 -145 GLN 162 GLU 164 -0.89616 -146 GLN 162 GLU 165 -0.36402 -147 VAL 163 GLU 165 -1.21142 -148 VAL 163 ALA 166 -0.42318 -149 GLU 164 ALA 166 -1.20837 -150 ALA 166 ASP 168 -0.99534 -151 ALA 166 LYS 169 -0.48155 -152 GLY 167 LYS 169 -0.68461 -153 PRO 171 ASP 173 -1.19959 -154 PRO 171 ASP 174 -0.61770 -155 ALA 172 ASP 174 -1.28854 -156 ALA 172 LYS 175 -0.46065 -157 ASP 173 LYS 175 -0.88415 -158 ASP 174 THR 176 -0.82814 -159 ASP 174 ALA 177 -0.33716 -160 LYS 175 ALA 177 -0.90644 -161 LYS 175 ILE 178 -0.43267 -162 THR 176 ILE 178 -1.00867 -163 THR 176 GLU 179 -0.37609 -164 ALA 177 GLU 179 -0.95729 -165 ALA 177 SER 180 -0.49150 -166 ILE 178 SER 180 -1.31166 -167 ILE 178 ALA 181 -0.59966 -168 GLU 179 ALA 181 -1.11726 -169 GLU 179 LEU 182 -0.45428 -170 SER 180 LEU 182 -1.11138 -171 SER 180 THR 183 -0.43929 -172 ALA 181 THR 183 -1.07964 -173 ALA 181 ALA 184 -0.47597 -174 LEU 182 ALA 184 -1.13121 -175 LEU 182 LEU 185 -0.47411 -176 THR 183 LEU 185 -1.10333 -177 THR 183 GLU 186 -0.43751 -178 ALA 184 GLU 186 -1.12816 -179 ALA 184 THR 187 -0.60740 -180 LEU 185 THR 187 -1.42159 -181 LEU 185 ALA 188 -0.60194 -182 GLU 186 ALA 188 -1.13670 -183 GLU 186 LEU 189 -0.37955 -184 THR 187 LEU 189 -1.06738 -185 ALA 188 LYS 190 -0.69200 -186 ASP 193 ALA 195 -1.00625 -187 ASP 193 ALA 196 -0.39972 -188 LYS 194 ALA 196 -1.17200 -189 LYS 194 ILE 197 -0.60531 -190 ALA 195 ILE 197 -1.36737 -191 ALA 195 GLU 198 -0.80496 -192 ALA 196 GLU 198 -1.37337 -193 ALA 196 ALA 199 -0.50217 -194 ILE 197 ALA 199 -0.92514 -195 ILE 197 LYS 200 -0.50073 -196 GLU 198 LYS 200 -1.23833 -197 GLU 198 MET 201 -0.40696 -198 ALA 199 MET 201 -0.87860 -199 ALA 199 GLN 202 -0.38805 -200 LYS 200 GLN 202 -1.45293 -201 LYS 200 GLU 203 -0.50678 -202 MET 201 GLU 203 -1.18466 -203 MET 201 LEU 204 -0.56510 -204 GLN 202 LEU 204 -1.66399 -205 GLN 202 ALA 205 -0.83510 -206 GLU 203 ALA 205 -1.47124 -207 GLU 203 GLN 206 -0.39962 -208 LEU 204 GLN 206 -0.88798 -209 LEU 204 VAL 207 -0.34817 -210 ALA 205 VAL 207 -0.64573 -211 SER 208 LYS 210 -0.95803 -212 SER 208 LEU 211 -0.41200 -213 GLN 209 LEU 211 -0.92569 -214 GLN 209 MET 212 -0.38484 -215 LYS 210 MET 212 -1.22555 -216 LYS 210 GLU 213 -0.52785 -217 LEU 211 GLU 213 -1.38060 -218 LEU 211 ILE 214 -0.76306 -219 MET 212 ILE 214 -1.35214 -220 MET 212 ALA 215 -0.61061 -221 GLU 213 ALA 215 -0.99012 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.48637 - 2 VAL 7 THR 29 -0.59931 - 3 PRO 9 LYS 27 -0.36968 - 4 LEU 10 ALA 26 -0.41597 - 5 LEU 10 GLY 56 -0.30570 - 6 SER 11 ILE 25 -0.73266 - 7 SER 11 GLN 55 -0.84569 - 8 LEU 12 THR 23 -0.48872 - 9 LEU 12 LEU 54 -0.65903 - 10 GLY 13 THR 22 -0.43771 - 11 GLY 13 VAL 53 -0.56372 - 12 ILE 14 MET 21 -0.43411 - 13 GLU 15 VAL 20 -0.85296 - 14 THR 16 GLY 18 -1.26837 - 15 GLY 19 ARG 60 -0.64421 - 16 VAL 20 LYS 59 -0.44752 - 17 ALA 26 ASN 28 -0.52146 - 18 PRO 32 ILE 91 -0.36047 - 19 THR 33 ASP 90 -0.47646 - 20 LYS 34 PHE 89 -0.45755 - 21 HIS 35 THR 88 -0.44336 - 22 SER 36 VAL 87 -0.39223 - 23 PHE 39 ARG 219 -0.74789 - 24 THR 41 ARG 80 -0.30673 - 25 THR 41 LEU 220 -0.33350 - 26 GLU 43 ASN 45 -0.74437 - 27 GLU 43 PRO 79 -0.61951 - 28 ASP 44 ALA 78 -0.30654 - 29 SER 47 GLY 74 -0.35968 - 30 ALA 48 LEU 72 -0.47366 - 31 VAL 49 THR 223 -0.80926 - 32 SER 50 PHE 70 -0.79974 - 33 ILE 51 GLN 69 -1.03364 - 34 HIS 52 GLY 68 -0.63220 - 35 VAL 53 SER 66 -0.85039 - 36 LEU 54 LYS 65 -0.53844 - 37 GLN 55 ASN 64 -0.31370 - 38 ARG 60 ALA 62 -0.93282 - 39 ALA 61 ASP 63 -0.91202 - 40 ILE 85 ALA 101 -0.43628 - 41 PHE 89 HIS 98 -0.41048 - 42 ASP 90 LEU 97 -0.60055 - 43 ILE 91 ILE 96 -0.44940 - 44 ASP 92 ASP 94 -0.83089 - 45 GLY 95 LYS 115 -0.30460 - 46 ILE 96 ILE 114 -0.34635 - 47 LEU 97 THR 113 -0.60362 - 48 HIS 98 ILE 112 -0.61576 - 49 VAL 99 LYS 111 -0.48524 - 50 SER 100 GLN 110 -0.57057 - 51 ALA 101 LYS 108 -0.31003 - 52 LYS 102 GLY 107 -0.44854 - 53 ASP 103 ASN 105 -0.72965 - 54 LYS 115 SER 117 -0.91134 - 55 LEU 120 GLU 124 -0.44755 - 56 ASN 121 ASP 123 -1.10341 - 57 ASN 121 GLU 124 -0.68784 - 58 GLU 122 GLU 124 -1.69321 - 59 GLU 122 ILE 125 -0.59868 - 60 ASP 123 ILE 125 -1.07870 - 61 ASP 123 GLN 126 -0.50400 - 62 GLU 124 GLN 126 -1.48974 - 63 GLU 124 LYS 127 -0.68912 - 64 ILE 125 LYS 127 -1.56017 - 65 ILE 125 MET 128 -0.41674 - 66 GLN 126 MET 128 -1.21043 - 67 GLN 126 VAL 129 -0.64076 - 68 LYS 127 VAL 129 -1.42662 - 69 LYS 127 ARG 130 -0.45808 - 70 MET 128 ARG 130 -0.71300 - 71 MET 128 ASP 131 -0.39768 - 72 VAL 129 ASP 131 -1.06060 - 73 ARG 130 ALA 132 -0.53355 - 74 ASP 131 GLU 133 -1.32902 - 75 ASP 131 ALA 134 -0.44373 - 76 ALA 132 ALA 134 -0.91023 - 77 ALA 132 ASN 135 -0.62891 - 78 GLU 133 ASN 135 -1.57977 - 79 ASN 135 GLU 137 -1.24877 - 80 ASN 135 ALA 138 -0.51149 - 81 ALA 136 ALA 138 -1.06847 - 82 ALA 136 ASP 139 -0.52186 - 83 GLU 137 ASP 139 -1.77139 - 84 GLU 137 ARG 140 -0.58400 - 85 ALA 138 ARG 140 -1.18056 - 86 ALA 138 LYS 141 -0.58765 - 87 ASP 139 LYS 141 -1.19888 - 88 ASP 139 PHE 142 -0.41946 - 89 ARG 140 PHE 142 -0.78122 - 90 ARG 140 GLU 143 -0.50449 - 91 LYS 141 GLU 143 -1.49167 - 92 LYS 141 GLU 144 -0.41140 - 93 PHE 142 GLU 144 -0.83597 - 94 PHE 142 LEU 145 -0.36964 - 95 GLU 143 LEU 145 -1.47510 - 96 GLU 143 VAL 146 -0.40843 - 97 GLU 144 VAL 146 -0.73941 - 98 GLU 144 GLN 147 -0.35664 - 99 LEU 145 GLN 147 -1.07265 -100 LEU 145 THR 148 -0.36526 -101 VAL 146 THR 148 -0.68397 -102 VAL 146 ARG 149 -0.43057 -103 GLN 147 ARG 149 -1.14993 -104 GLN 147 ASN 150 -0.43595 -105 THR 148 ASN 150 -0.90789 -106 THR 148 GLN 151 -0.33342 -107 ARG 149 GLN 151 -1.52905 -108 ARG 149 GLY 152 -0.48237 -109 ASN 150 GLY 152 -0.98919 -110 ASN 150 ASP 153 -0.34800 -111 GLN 151 ASP 153 -1.09362 -112 GLN 151 HIS 154 -0.57957 -113 GLY 152 HIS 154 -1.81622 -114 GLY 152 LEU 155 -0.84470 -115 ASP 153 LEU 155 -1.39153 -116 ASP 153 LEU 156 -0.64369 -117 HIS 154 LEU 156 -1.13619 -118 HIS 154 HIS 157 -0.56764 -119 LEU 155 HIS 157 -0.99494 -120 LEU 155 SER 158 -0.45842 -121 LEU 156 SER 158 -0.86132 -122 LEU 156 THR 159 -0.47412 -123 HIS 157 THR 159 -0.92124 -124 SER 158 ARG 160 -0.54302 -125 SER 158 LYS 161 -0.38900 -126 THR 159 LYS 161 -1.34444 -127 THR 159 GLN 162 -0.36152 -128 ARG 160 GLN 162 -0.56738 -129 LYS 161 VAL 163 -1.39821 -130 LYS 161 GLU 164 -0.45075 -131 GLN 162 GLU 164 -0.89616 -132 GLN 162 GLU 165 -0.36402 -133 VAL 163 GLU 165 -1.21142 -134 VAL 163 ALA 166 -0.42318 -135 GLU 164 ALA 166 -1.20837 -136 ALA 166 ASP 168 -0.99534 -137 ALA 166 LYS 169 -0.48155 -138 GLY 167 LYS 169 -0.68461 -139 PRO 171 ASP 173 -1.19959 -140 PRO 171 ASP 174 -0.61770 -141 ALA 172 ASP 174 -1.28854 -142 ALA 172 LYS 175 -0.46065 -143 ASP 173 LYS 175 -0.88415 -144 ASP 174 THR 176 -0.82814 -145 ASP 174 ALA 177 -0.33716 -146 LYS 175 ALA 177 -0.90644 -147 LYS 175 ILE 178 -0.43267 -148 THR 176 ILE 178 -1.00867 -149 THR 176 GLU 179 -0.37609 -150 ALA 177 GLU 179 -0.95729 -151 ALA 177 SER 180 -0.49150 -152 ILE 178 SER 180 -1.31166 -153 ILE 178 ALA 181 -0.59966 -154 GLU 179 ALA 181 -1.11726 -155 GLU 179 LEU 182 -0.45428 -156 SER 180 LEU 182 -1.11138 -157 SER 180 THR 183 -0.43929 -158 ALA 181 THR 183 -1.07964 -159 ALA 181 ALA 184 -0.47597 -160 LEU 182 ALA 184 -1.13121 -161 LEU 182 LEU 185 -0.47411 -162 THR 183 LEU 185 -1.10333 -163 THR 183 GLU 186 -0.43751 -164 ALA 184 GLU 186 -1.12816 -165 ALA 184 THR 187 -0.60740 -166 LEU 185 THR 187 -1.42159 -167 LEU 185 ALA 188 -0.60194 -168 GLU 186 ALA 188 -1.13670 -169 GLU 186 LEU 189 -0.37955 -170 THR 187 LEU 189 -1.06738 -171 ALA 188 LYS 190 -0.69200 -172 ASP 193 ALA 195 -1.00625 -173 ASP 193 ALA 196 -0.39972 -174 LYS 194 ALA 196 -1.17200 -175 LYS 194 ILE 197 -0.60531 -176 ALA 195 ILE 197 -1.36737 -177 ALA 195 GLU 198 -0.80496 -178 ALA 196 GLU 198 -1.37337 -179 ALA 196 ALA 199 -0.50217 -180 ILE 197 ALA 199 -0.92514 -181 ILE 197 LYS 200 -0.50073 -182 GLU 198 LYS 200 -1.23833 -183 GLU 198 MET 201 -0.40696 -184 ALA 199 MET 201 -0.87860 -185 ALA 199 GLN 202 -0.38805 -186 LYS 200 GLN 202 -1.45293 -187 LYS 200 GLU 203 -0.50678 -188 MET 201 GLU 203 -1.18466 -189 MET 201 LEU 204 -0.56510 -190 GLN 202 LEU 204 -1.66399 -191 GLN 202 ALA 205 -0.83510 -192 GLU 203 ALA 205 -1.47124 -193 GLU 203 GLN 206 -0.39962 -194 LEU 204 GLN 206 -0.88798 -195 LEU 204 VAL 207 -0.34817 -196 ALA 205 VAL 207 -0.64573 -197 SER 208 LYS 210 -0.95803 -198 SER 208 LEU 211 -0.41200 -199 GLN 209 LEU 211 -0.92569 -200 GLN 209 MET 212 -0.38484 -201 LYS 210 MET 212 -1.22555 -202 LYS 210 GLU 213 -0.52785 -203 LEU 211 GLU 213 -1.38060 -204 LEU 211 ILE 214 -0.76306 -205 MET 212 ILE 214 -1.35214 -206 MET 212 ALA 215 -0.61061 -207 GLU 213 ALA 215 -0.99012 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.379961191361805 1 - roznica 0.379648373506786 1 - roznica 0.379329200852394 1 - roznica 0.379004121450577 1 - roznica 0.378673577461049 1 - roznica 0.378338005012398 1 - roznica 0.377997834120888 1 - roznica 0.377653488661319 1 - roznica 0.377305386378126 1 - roznica 0.376953938941754 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 ARG 80 - 86 THR 41 LEU 220 - 87 THR 41 LEU 221 - 88 ALA 42 ARG 80 - 89 GLU 43 ASN 45 - 90 GLU 43 PRO 79 - 91 ASP 44 GLN 46 - 92 ASP 44 PRO 77 - 93 ASP 44 ALA 78 - 94 ASP 44 PRO 79 - 95 ASN 45 SER 47 - 96 ASN 45 PRO 77 - 97 GLN 46 ALA 48 - 98 SER 47 ASP 73 - 99 SER 47 GLY 74 -100 ALA 48 ASN 71 -101 ALA 48 LEU 72 -102 ALA 48 ASP 73 -103 ALA 48 THR 223 -104 VAL 49 PHE 70 -105 VAL 49 ASN 71 -106 VAL 49 LEU 222 -107 VAL 49 THR 223 -108 SER 50 GLN 69 -109 SER 50 PHE 70 -110 ILE 51 GLY 68 -111 ILE 51 GLN 69 -112 ILE 51 PHE 70 -113 HIS 52 SER 66 -114 HIS 52 LEU 67 -115 HIS 52 GLY 68 -116 HIS 52 GLN 69 -117 VAL 53 LYS 65 -118 VAL 53 SER 66 -119 VAL 53 LEU 67 -120 LEU 54 ASN 64 -121 LEU 54 LYS 65 -122 LEU 54 SER 66 -123 GLN 55 ASN 64 -124 GLY 56 ARG 58 -125 GLU 57 LYS 59 -126 ARG 58 ARG 60 -127 LYS 59 ALA 61 -128 ARG 60 ALA 62 -129 ARG 60 ASP 63 -130 ALA 61 ASP 63 -131 ALA 62 ASN 64 -132 LYS 65 LEU 67 -133 SER 66 GLY 68 -134 ILE 75 PRO 77 -135 PRO 79 GLY 81 -136 ARG 80 MET 82 -137 GLY 81 PRO 83 -138 ILE 85 ALA 101 -139 ILE 85 LYS 102 -140 GLU 86 SER 100 -141 GLU 86 ALA 101 -142 VAL 87 VAL 99 -143 VAL 87 SER 100 -144 THR 88 HIS 98 -145 THR 88 VAL 99 -146 PHE 89 LEU 97 -147 PHE 89 HIS 98 -148 ASP 90 ILE 96 -149 ASP 90 LEU 97 -150 ILE 91 ALA 93 -151 ILE 91 ASP 94 -152 ILE 91 GLY 95 -153 ILE 91 ILE 96 -154 ILE 91 LEU 97 -155 ASP 92 ASP 94 -156 ASP 92 GLY 95 -157 ALA 93 GLY 95 -158 ASP 94 ILE 96 -159 GLY 95 LYS 115 -160 ILE 96 THR 113 -161 ILE 96 ILE 114 -162 ILE 96 LYS 115 -163 LEU 97 ILE 112 -164 LEU 97 THR 113 -165 HIS 98 LYS 111 -166 HIS 98 ILE 112 -167 HIS 98 THR 113 -168 VAL 99 GLN 110 -169 VAL 99 LYS 111 -170 SER 100 GLU 109 -171 SER 100 GLN 110 -172 ALA 101 LYS 108 -173 ALA 101 GLU 109 -174 LYS 102 LYS 104 -175 LYS 102 SER 106 -176 LYS 102 GLY 107 -177 LYS 102 LYS 108 -178 ASP 103 ASN 105 -179 ASP 103 SER 106 -180 LYS 104 SER 106 -181 ASN 105 GLY 107 -182 ILE 114 ALA 116 -183 LYS 115 SER 117 -184 ALA 116 SER 118 -185 LEU 120 GLU 122 -186 LEU 120 ASP 123 -187 LEU 120 GLU 124 -188 ASN 121 ASP 123 -189 ASN 121 GLU 124 -190 ASN 121 ILE 125 -191 GLU 122 GLU 124 -192 GLU 122 ILE 125 -193 GLU 122 GLN 126 -194 ASP 123 ILE 125 -195 ASP 123 GLN 126 -196 ASP 123 LYS 127 -197 GLU 124 GLN 126 -198 GLU 124 LYS 127 -199 ILE 125 LYS 127 -200 ILE 125 MET 128 -201 GLN 126 MET 128 -202 GLN 126 VAL 129 -203 GLN 126 ARG 130 -204 LYS 127 VAL 129 -205 LYS 127 ARG 130 -206 LYS 127 ASP 131 -207 MET 128 ARG 130 -208 MET 128 ASP 131 -209 VAL 129 ASP 131 -210 VAL 129 ALA 132 -211 ARG 130 ALA 132 -212 ARG 130 GLU 133 -213 ASP 131 GLU 133 -214 ASP 131 ALA 134 -215 ASP 131 ASN 135 -216 ALA 132 ALA 134 -217 ALA 132 ASN 135 -218 GLU 133 ASN 135 -219 ALA 134 ALA 136 -220 ASN 135 GLU 137 -221 ASN 135 ALA 138 -222 ASN 135 ASP 139 -223 ALA 136 ALA 138 -224 ALA 136 ASP 139 -225 GLU 137 ASP 139 -226 GLU 137 ARG 140 -227 GLU 137 LYS 141 -228 ALA 138 ARG 140 -229 ALA 138 LYS 141 -230 ALA 138 PHE 142 -231 ASP 139 LYS 141 -232 ASP 139 PHE 142 -233 ASP 139 GLU 143 -234 ARG 140 PHE 142 -235 ARG 140 GLU 143 -236 LYS 141 GLU 143 -237 LYS 141 GLU 144 -238 PHE 142 GLU 144 -239 PHE 142 LEU 145 -240 GLU 143 LEU 145 -241 GLU 143 VAL 146 -242 GLU 144 VAL 146 -243 GLU 144 GLN 147 -244 LEU 145 GLN 147 -245 LEU 145 THR 148 -246 LEU 145 ARG 149 -247 VAL 146 THR 148 -248 VAL 146 ARG 149 -249 VAL 146 ASN 150 -250 GLN 147 ARG 149 -251 GLN 147 ASN 150 -252 THR 148 ASN 150 -253 THR 148 GLN 151 -254 ARG 149 GLN 151 -255 ARG 149 GLY 152 -256 ASN 150 GLY 152 -257 ASN 150 ASP 153 -258 GLN 151 ASP 153 -259 GLN 151 HIS 154 -260 GLN 151 LEU 155 -261 GLY 152 HIS 154 -262 GLY 152 LEU 155 -263 GLY 152 LEU 156 -264 ASP 153 LEU 155 -265 ASP 153 LEU 156 -266 ASP 153 HIS 157 -267 HIS 154 LEU 156 -268 HIS 154 HIS 157 -269 HIS 154 SER 158 -270 LEU 155 HIS 157 -271 LEU 155 SER 158 -272 LEU 155 THR 159 -273 LEU 156 SER 158 -274 LEU 156 THR 159 -275 HIS 157 THR 159 -276 HIS 157 ARG 160 -277 SER 158 ARG 160 -278 SER 158 LYS 161 -279 SER 158 GLN 162 -280 THR 159 LYS 161 -281 THR 159 GLN 162 -282 ARG 160 GLN 162 -283 ARG 160 VAL 163 -284 LYS 161 VAL 163 -285 LYS 161 GLU 164 -286 GLN 162 GLU 164 -287 GLN 162 GLU 165 -288 VAL 163 GLU 165 -289 VAL 163 ALA 166 -290 GLU 164 ALA 166 -291 GLU 165 GLY 167 -292 ALA 166 ASP 168 -293 ALA 166 LYS 169 -294 GLY 167 LYS 169 -295 ASP 168 LEU 170 -296 LEU 170 ALA 172 -297 LEU 170 ASP 174 -298 PRO 171 ASP 173 -299 PRO 171 ASP 174 -300 PRO 171 LYS 175 -301 ALA 172 ASP 174 -302 ALA 172 LYS 175 -303 ASP 173 LYS 175 -304 ASP 173 THR 176 -305 ASP 174 THR 176 -306 ASP 174 ALA 177 -307 LYS 175 ALA 177 -308 LYS 175 ILE 178 -309 THR 176 ILE 178 -310 THR 176 GLU 179 -311 ALA 177 GLU 179 -312 ALA 177 SER 180 -313 ALA 177 ALA 181 -314 ILE 178 SER 180 -315 ILE 178 ALA 181 -316 ILE 178 LEU 182 -317 GLU 179 ALA 181 -318 GLU 179 LEU 182 -319 SER 180 LEU 182 -320 SER 180 THR 183 -321 ALA 181 THR 183 -322 ALA 181 ALA 184 -323 LEU 182 ALA 184 -324 LEU 182 LEU 185 -325 THR 183 LEU 185 -326 THR 183 GLU 186 -327 THR 183 THR 187 -328 ALA 184 GLU 186 -329 ALA 184 THR 187 -330 ALA 184 ALA 188 -331 LEU 185 THR 187 -332 LEU 185 ALA 188 -333 GLU 186 ALA 188 -334 GLU 186 LEU 189 -335 THR 187 LEU 189 -336 THR 187 LYS 190 -337 ALA 188 LYS 190 -338 LEU 189 GLY 191 -339 GLY 191 ASP 193 -340 GLU 192 LYS 194 -341 ASP 193 ALA 195 -342 ASP 193 ALA 196 -343 LYS 194 ALA 196 -344 LYS 194 ILE 197 -345 LYS 194 GLU 198 -346 ALA 195 ILE 197 -347 ALA 195 GLU 198 -348 ALA 195 ALA 199 -349 ALA 196 GLU 198 -350 ALA 196 ALA 199 -351 ALA 196 LYS 200 -352 ILE 197 ALA 199 -353 ILE 197 LYS 200 -354 ILE 197 MET 201 -355 GLU 198 LYS 200 -356 GLU 198 MET 201 -357 ALA 199 MET 201 -358 ALA 199 GLN 202 -359 LYS 200 GLN 202 -360 LYS 200 GLU 203 -361 MET 201 GLU 203 -362 MET 201 LEU 204 -363 MET 201 ALA 205 -364 GLN 202 LEU 204 -365 GLN 202 ALA 205 -366 GLN 202 GLN 206 -367 GLU 203 ALA 205 -368 GLU 203 GLN 206 -369 LEU 204 GLN 206 -370 LEU 204 VAL 207 -371 ALA 205 VAL 207 -372 ALA 205 SER 208 -373 GLN 206 SER 208 -374 VAL 207 GLN 209 -375 SER 208 LYS 210 -376 SER 208 LEU 211 -377 GLN 209 LEU 211 -378 GLN 209 MET 212 -379 LYS 210 MET 212 -380 LYS 210 GLU 213 -381 LYS 210 ILE 214 -382 LEU 211 GLU 213 -383 LEU 211 ILE 214 -384 LEU 211 ALA 215 -385 MET 212 ILE 214 -386 MET 212 ALA 215 -387 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.311994085897 - VDW energy between peptide-group centers: -390.899959324844 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.48031 - 2 VAL 7 ASN 28 -0.58037 - 3 VAL 7 THR 29 -0.59604 - 4 PRO 9 LYS 27 -0.36978 - 5 LEU 10 ALA 26 -0.41440 - 6 LEU 10 GLN 55 -0.50367 - 7 LEU 10 GLY 56 -0.30728 - 8 SER 11 ILE 25 -0.73756 - 9 SER 11 GLN 55 -0.83932 - 10 LEU 12 THR 23 -0.48838 - 11 LEU 12 LEU 24 -0.41056 - 12 LEU 12 LEU 54 -0.65807 - 13 GLY 13 MET 21 -0.34350 - 14 GLY 13 THR 22 -0.43253 - 15 GLY 13 VAL 53 -0.56386 - 16 ILE 14 MET 21 -0.43160 - 17 GLU 15 GLY 19 -0.46874 - 18 GLU 15 VAL 20 -0.86727 - 19 THR 16 GLY 18 -1.27951 - 20 GLY 19 ARG 60 -0.64727 - 21 VAL 20 LYS 59 -0.44327 - 22 VAL 20 ARG 60 -0.56327 - 23 ALA 26 ASN 28 -0.52201 - 24 PRO 32 ILE 91 -0.36045 - 25 THR 33 ASP 90 -0.47404 - 26 LYS 34 THR 88 -0.32298 - 27 LYS 34 PHE 89 -0.46194 - 28 HIS 35 THR 88 -0.44563 - 29 SER 36 VAL 87 -0.39080 - 30 PHE 39 ARG 219 -0.73866 - 31 SER 40 LEU 220 -0.33013 - 32 THR 41 ARG 80 -0.30807 - 33 THR 41 LEU 220 -0.32979 - 34 GLU 43 ASN 45 -0.74823 - 35 GLU 43 PRO 79 -0.58450 - 36 ASP 44 ALA 78 -0.30322 - 37 SER 47 ASP 73 -0.33104 - 38 SER 47 GLY 74 -0.35788 - 39 ALA 48 LEU 72 -0.47630 - 40 VAL 49 THR 223 -0.80267 - 41 SER 50 PHE 70 -0.80462 - 42 ILE 51 GLN 69 -1.04185 - 43 HIS 52 GLY 68 -0.62610 - 44 VAL 53 SER 66 -0.84771 - 45 LEU 54 ASN 64 -0.32768 - 46 LEU 54 LYS 65 -0.53971 - 47 GLN 55 ASN 64 -0.31154 - 48 ARG 60 ALA 62 -0.92041 - 49 ALA 61 ASP 63 -0.91796 - 50 ILE 85 ALA 101 -0.43259 - 51 GLU 86 ALA 101 -0.33036 - 52 PHE 89 HIS 98 -0.40932 - 53 ASP 90 LEU 97 -0.59942 - 54 ILE 91 GLY 95 -0.44160 - 55 ILE 91 ILE 96 -0.44984 - 56 ASP 92 ASP 94 -0.81784 - 57 GLY 95 LYS 115 -0.30691 - 58 ILE 96 ILE 114 -0.34730 - 59 LEU 97 THR 113 -0.60208 - 60 HIS 98 ILE 112 -0.61761 - 61 VAL 99 LYS 111 -0.48614 - 62 SER 100 GLU 109 -0.37041 - 63 SER 100 GLN 110 -0.56480 - 64 ALA 101 LYS 108 -0.30726 - 65 LYS 102 GLY 107 -0.44755 - 66 ASP 103 ASN 105 -0.72646 - 67 LYS 115 SER 117 -0.91452 - 68 LEU 120 GLU 124 -0.44492 - 69 ASN 121 ASP 123 -1.09600 - 70 ASN 121 GLU 124 -0.66052 - 71 GLU 122 GLU 124 -1.61318 - 72 GLU 122 ILE 125 -0.59222 - 73 ASP 123 ILE 125 -1.11288 - 74 ASP 123 GLN 126 -0.51862 - 75 GLU 124 GLN 126 -1.52094 - 76 GLU 124 LYS 127 -0.68672 - 77 ILE 125 LYS 127 -1.51330 - 78 ILE 125 MET 128 -0.41409 - 79 GLN 126 MET 128 -1.18692 - 80 GLN 126 VAL 129 -0.63713 - 81 LYS 127 VAL 129 -1.46663 - 82 LYS 127 ARG 130 -0.46528 - 83 MET 128 ARG 130 -0.72238 - 84 MET 128 ASP 131 -0.39931 - 85 VAL 129 ASP 131 -1.05484 - 86 ARG 130 ALA 132 -0.54780 - 87 ASP 131 GLU 133 -1.38260 - 88 ASP 131 ALA 134 -0.45085 - 89 ALA 132 ALA 134 -0.91939 - 90 ALA 132 ASN 135 -0.60293 - 91 GLU 133 ASN 135 -1.46784 - 92 ASN 135 GLU 137 -1.30946 - 93 ASN 135 ALA 138 -0.52719 - 94 ALA 136 ALA 138 -1.06532 - 95 ALA 136 ASP 139 -0.51653 - 96 GLU 137 ASP 139 -1.69765 - 97 GLU 137 ARG 140 -0.56428 - 98 ALA 138 ARG 140 -1.17424 - 99 ALA 138 LYS 141 -0.57979 -100 ASP 139 LYS 141 -1.20048 -101 ASP 139 PHE 142 -0.43292 -102 ARG 140 PHE 142 -0.80192 -103 ARG 140 GLU 143 -0.51783 -104 LYS 141 GLU 143 -1.53455 -105 LYS 141 GLU 144 -0.41217 -106 PHE 142 GLU 144 -0.82059 -107 PHE 142 LEU 145 -0.36641 -108 GLU 143 LEU 145 -1.44149 -109 GLU 143 VAL 146 -0.40044 -110 GLU 144 VAL 146 -0.74091 -111 GLU 144 GLN 147 -0.35602 -112 LEU 145 GLN 147 -1.06973 -113 LEU 145 THR 148 -0.37020 -114 VAL 146 THR 148 -0.68746 -115 VAL 146 ARG 149 -0.43101 -116 GLN 147 ARG 149 -1.15400 -117 GLN 147 ASN 150 -0.43459 -118 THR 148 ASN 150 -0.90912 -119 THR 148 GLN 151 -0.33157 -120 ARG 149 GLN 151 -1.49110 -121 ARG 149 GLY 152 -0.47649 -122 ASN 150 GLY 152 -1.00064 -123 ASN 150 ASP 153 -0.35401 -124 GLN 151 ASP 153 -1.10921 -125 GLN 151 HIS 154 -0.58655 -126 GLY 152 HIS 154 -1.80403 -127 GLY 152 LEU 155 -0.84765 -128 ASP 153 LEU 155 -1.39550 -129 ASP 153 LEU 156 -0.64116 -130 HIS 154 LEU 156 -1.12688 -131 HIS 154 HIS 157 -0.56674 -132 LEU 155 HIS 157 -0.99724 -133 LEU 155 SER 158 -0.46022 -134 LEU 156 SER 158 -0.86237 -135 LEU 156 THR 159 -0.47111 -136 HIS 157 THR 159 -0.92446 -137 SER 158 ARG 160 -0.55476 -138 SER 158 LYS 161 -0.40014 -139 THR 159 LYS 161 -1.37432 -140 THR 159 GLN 162 -0.36503 -141 ARG 160 GLN 162 -0.56910 -142 LYS 161 VAL 163 -1.33979 -143 LYS 161 GLU 164 -0.44517 -144 GLN 162 GLU 164 -0.91783 -145 GLN 162 GLU 165 -0.36938 -146 VAL 163 GLU 165 -1.22253 -147 VAL 163 ALA 166 -0.42117 -148 GLU 164 ALA 166 -1.18246 -149 ALA 166 ASP 168 -0.99035 -150 ALA 166 LYS 169 -0.47876 -151 GLY 167 LYS 169 -0.68288 -152 PRO 171 ASP 173 -1.20894 -153 PRO 171 ASP 174 -0.62125 -154 ALA 172 ASP 174 -1.29555 -155 ALA 172 LYS 175 -0.46197 -156 ASP 173 LYS 175 -0.88312 -157 ASP 174 THR 176 -0.83538 -158 ASP 174 ALA 177 -0.33982 -159 LYS 175 ALA 177 -0.91116 -160 LYS 175 ILE 178 -0.43309 -161 THR 176 ILE 178 -1.00476 -162 THR 176 GLU 179 -0.37511 -163 ALA 177 GLU 179 -0.95222 -164 ALA 177 SER 180 -0.48615 -165 ILE 178 SER 180 -1.30640 -166 ILE 178 ALA 181 -0.60168 -167 GLU 179 ALA 181 -1.13262 -168 GLU 179 LEU 182 -0.45785 -169 SER 180 LEU 182 -1.11300 -170 SER 180 THR 183 -0.43876 -171 ALA 181 THR 183 -1.07901 -172 ALA 181 ALA 184 -0.47613 -173 LEU 182 ALA 184 -1.12916 -174 LEU 182 LEU 185 -0.47218 -175 THR 183 LEU 185 -1.10091 -176 THR 183 GLU 186 -0.43614 -177 ALA 184 GLU 186 -1.12414 -178 ALA 184 THR 187 -0.61082 -179 LEU 185 THR 187 -1.43001 -180 LEU 185 ALA 188 -0.60720 -181 GLU 186 ALA 188 -1.14855 -182 GLU 186 LEU 189 -0.38148 -183 THR 187 LEU 189 -1.05866 -184 ALA 188 LYS 190 -0.69070 -185 ASP 193 ALA 195 -1.00495 -186 ASP 193 ALA 196 -0.40184 -187 LYS 194 ALA 196 -1.19023 -188 LYS 194 ILE 197 -0.60882 -189 ALA 195 ILE 197 -1.36270 -190 ALA 195 GLU 198 -0.79654 -191 ALA 196 GLU 198 -1.35931 -192 ALA 196 ALA 199 -0.50430 -193 ILE 197 ALA 199 -0.93478 -194 ILE 197 LYS 200 -0.50995 -195 GLU 198 LYS 200 -1.26202 -196 GLU 198 MET 201 -0.40955 -197 ALA 199 MET 201 -0.87299 -198 ALA 199 GLN 202 -0.38542 -199 LYS 200 GLN 202 -1.41933 -200 LYS 200 GLU 203 -0.50026 -201 MET 201 GLU 203 -1.19003 -202 MET 201 LEU 204 -0.56599 -203 GLN 202 LEU 204 -1.67388 -204 GLN 202 ALA 205 -0.84143 -205 GLU 203 ALA 205 -1.47832 -206 GLU 203 GLN 206 -0.40049 -207 LEU 204 GLN 206 -0.89493 -208 LEU 204 VAL 207 -0.34966 -209 ALA 205 VAL 207 -0.64811 -210 SER 208 LYS 210 -0.94668 -211 SER 208 LEU 211 -0.41380 -212 GLN 209 LEU 211 -0.94257 -213 GLN 209 MET 212 -0.38936 -214 LYS 210 MET 212 -1.22848 -215 LYS 210 GLU 213 -0.52935 -216 LEU 211 GLU 213 -1.37561 -217 LEU 211 ILE 214 -0.76156 -218 MET 212 ILE 214 -1.35358 -219 MET 212 ALA 215 -0.60737 -220 GLU 213 ALA 215 -0.98954 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.48031 - 2 VAL 7 THR 29 -0.59604 - 3 PRO 9 LYS 27 -0.36978 - 4 LEU 10 ALA 26 -0.41440 - 5 LEU 10 GLY 56 -0.30728 - 6 SER 11 ILE 25 -0.73756 - 7 SER 11 GLN 55 -0.83932 - 8 LEU 12 THR 23 -0.48838 - 9 LEU 12 LEU 54 -0.65807 - 10 GLY 13 THR 22 -0.43253 - 11 GLY 13 VAL 53 -0.56386 - 12 ILE 14 MET 21 -0.43160 - 13 GLU 15 VAL 20 -0.86727 - 14 THR 16 GLY 18 -1.27951 - 15 GLY 19 ARG 60 -0.64727 - 16 VAL 20 LYS 59 -0.44327 - 17 ALA 26 ASN 28 -0.52201 - 18 PRO 32 ILE 91 -0.36045 - 19 THR 33 ASP 90 -0.47404 - 20 LYS 34 PHE 89 -0.46194 - 21 HIS 35 THR 88 -0.44563 - 22 SER 36 VAL 87 -0.39080 - 23 PHE 39 ARG 219 -0.73866 - 24 SER 40 LEU 220 -0.33013 - 25 THR 41 ARG 80 -0.30807 - 26 GLU 43 ASN 45 -0.74823 - 27 GLU 43 PRO 79 -0.58450 - 28 ASP 44 ALA 78 -0.30322 - 29 SER 47 GLY 74 -0.35788 - 30 ALA 48 LEU 72 -0.47630 - 31 VAL 49 THR 223 -0.80267 - 32 SER 50 PHE 70 -0.80462 - 33 ILE 51 GLN 69 -1.04185 - 34 HIS 52 GLY 68 -0.62610 - 35 VAL 53 SER 66 -0.84771 - 36 LEU 54 LYS 65 -0.53971 - 37 GLN 55 ASN 64 -0.31154 - 38 ARG 60 ALA 62 -0.92041 - 39 ALA 61 ASP 63 -0.91796 - 40 ILE 85 ALA 101 -0.43259 - 41 PHE 89 HIS 98 -0.40932 - 42 ASP 90 LEU 97 -0.59942 - 43 ILE 91 ILE 96 -0.44984 - 44 ASP 92 ASP 94 -0.81784 - 45 GLY 95 LYS 115 -0.30691 - 46 ILE 96 ILE 114 -0.34730 - 47 LEU 97 THR 113 -0.60208 - 48 HIS 98 ILE 112 -0.61761 - 49 VAL 99 LYS 111 -0.48614 - 50 SER 100 GLN 110 -0.56480 - 51 ALA 101 LYS 108 -0.30726 - 52 LYS 102 GLY 107 -0.44755 - 53 ASP 103 ASN 105 -0.72646 - 54 LYS 115 SER 117 -0.91452 - 55 LEU 120 GLU 124 -0.44492 - 56 ASN 121 ASP 123 -1.09600 - 57 ASN 121 GLU 124 -0.66052 - 58 GLU 122 GLU 124 -1.61318 - 59 GLU 122 ILE 125 -0.59222 - 60 ASP 123 ILE 125 -1.11288 - 61 ASP 123 GLN 126 -0.51862 - 62 GLU 124 GLN 126 -1.52094 - 63 GLU 124 LYS 127 -0.68672 - 64 ILE 125 LYS 127 -1.51330 - 65 ILE 125 MET 128 -0.41409 - 66 GLN 126 MET 128 -1.18692 - 67 GLN 126 VAL 129 -0.63713 - 68 LYS 127 VAL 129 -1.46663 - 69 LYS 127 ARG 130 -0.46528 - 70 MET 128 ARG 130 -0.72238 - 71 MET 128 ASP 131 -0.39931 - 72 VAL 129 ASP 131 -1.05484 - 73 ARG 130 ALA 132 -0.54780 - 74 ASP 131 GLU 133 -1.38260 - 75 ASP 131 ALA 134 -0.45085 - 76 ALA 132 ALA 134 -0.91939 - 77 ALA 132 ASN 135 -0.60293 - 78 GLU 133 ASN 135 -1.46784 - 79 ASN 135 GLU 137 -1.30946 - 80 ASN 135 ALA 138 -0.52719 - 81 ALA 136 ALA 138 -1.06532 - 82 ALA 136 ASP 139 -0.51653 - 83 GLU 137 ASP 139 -1.69765 - 84 GLU 137 ARG 140 -0.56428 - 85 ALA 138 ARG 140 -1.17424 - 86 ALA 138 LYS 141 -0.57979 - 87 ASP 139 LYS 141 -1.20048 - 88 ASP 139 PHE 142 -0.43292 - 89 ARG 140 PHE 142 -0.80192 - 90 ARG 140 GLU 143 -0.51783 - 91 LYS 141 GLU 143 -1.53455 - 92 LYS 141 GLU 144 -0.41217 - 93 PHE 142 GLU 144 -0.82059 - 94 PHE 142 LEU 145 -0.36641 - 95 GLU 143 LEU 145 -1.44149 - 96 GLU 143 VAL 146 -0.40044 - 97 GLU 144 VAL 146 -0.74091 - 98 GLU 144 GLN 147 -0.35602 - 99 LEU 145 GLN 147 -1.06973 -100 LEU 145 THR 148 -0.37020 -101 VAL 146 THR 148 -0.68746 -102 VAL 146 ARG 149 -0.43101 -103 GLN 147 ARG 149 -1.15400 -104 GLN 147 ASN 150 -0.43459 -105 THR 148 ASN 150 -0.90912 -106 THR 148 GLN 151 -0.33157 -107 ARG 149 GLN 151 -1.49110 -108 ARG 149 GLY 152 -0.47649 -109 ASN 150 GLY 152 -1.00064 -110 ASN 150 ASP 153 -0.35401 -111 GLN 151 ASP 153 -1.10921 -112 GLN 151 HIS 154 -0.58655 -113 GLY 152 HIS 154 -1.80403 -114 GLY 152 LEU 155 -0.84765 -115 ASP 153 LEU 155 -1.39550 -116 ASP 153 LEU 156 -0.64116 -117 HIS 154 LEU 156 -1.12688 -118 HIS 154 HIS 157 -0.56674 -119 LEU 155 HIS 157 -0.99724 -120 LEU 155 SER 158 -0.46022 -121 LEU 156 SER 158 -0.86237 -122 LEU 156 THR 159 -0.47111 -123 HIS 157 THR 159 -0.92446 -124 SER 158 ARG 160 -0.55476 -125 SER 158 LYS 161 -0.40014 -126 THR 159 LYS 161 -1.37432 -127 THR 159 GLN 162 -0.36503 -128 ARG 160 GLN 162 -0.56910 -129 LYS 161 VAL 163 -1.33979 -130 LYS 161 GLU 164 -0.44517 -131 GLN 162 GLU 164 -0.91783 -132 GLN 162 GLU 165 -0.36938 -133 VAL 163 GLU 165 -1.22253 -134 VAL 163 ALA 166 -0.42117 -135 GLU 164 ALA 166 -1.18246 -136 ALA 166 ASP 168 -0.99035 -137 ALA 166 LYS 169 -0.47876 -138 GLY 167 LYS 169 -0.68288 -139 PRO 171 ASP 173 -1.20894 -140 PRO 171 ASP 174 -0.62125 -141 ALA 172 ASP 174 -1.29555 -142 ALA 172 LYS 175 -0.46197 -143 ASP 173 LYS 175 -0.88312 -144 ASP 174 THR 176 -0.83538 -145 ASP 174 ALA 177 -0.33982 -146 LYS 175 ALA 177 -0.91116 -147 LYS 175 ILE 178 -0.43309 -148 THR 176 ILE 178 -1.00476 -149 THR 176 GLU 179 -0.37511 -150 ALA 177 GLU 179 -0.95222 -151 ALA 177 SER 180 -0.48615 -152 ILE 178 SER 180 -1.30640 -153 ILE 178 ALA 181 -0.60168 -154 GLU 179 ALA 181 -1.13262 -155 GLU 179 LEU 182 -0.45785 -156 SER 180 LEU 182 -1.11300 -157 SER 180 THR 183 -0.43876 -158 ALA 181 THR 183 -1.07901 -159 ALA 181 ALA 184 -0.47613 -160 LEU 182 ALA 184 -1.12916 -161 LEU 182 LEU 185 -0.47218 -162 THR 183 LEU 185 -1.10091 -163 THR 183 GLU 186 -0.43614 -164 ALA 184 GLU 186 -1.12414 -165 ALA 184 THR 187 -0.61082 -166 LEU 185 THR 187 -1.43001 -167 LEU 185 ALA 188 -0.60720 -168 GLU 186 ALA 188 -1.14855 -169 GLU 186 LEU 189 -0.38148 -170 THR 187 LEU 189 -1.05866 -171 ALA 188 LYS 190 -0.69070 -172 ASP 193 ALA 195 -1.00495 -173 ASP 193 ALA 196 -0.40184 -174 LYS 194 ALA 196 -1.19023 -175 LYS 194 ILE 197 -0.60882 -176 ALA 195 ILE 197 -1.36270 -177 ALA 195 GLU 198 -0.79654 -178 ALA 196 GLU 198 -1.35931 -179 ALA 196 ALA 199 -0.50430 -180 ILE 197 ALA 199 -0.93478 -181 ILE 197 LYS 200 -0.50995 -182 GLU 198 LYS 200 -1.26202 -183 GLU 198 MET 201 -0.40955 -184 ALA 199 MET 201 -0.87299 -185 ALA 199 GLN 202 -0.38542 -186 LYS 200 GLN 202 -1.41933 -187 LYS 200 GLU 203 -0.50026 -188 MET 201 GLU 203 -1.19003 -189 MET 201 LEU 204 -0.56599 -190 GLN 202 LEU 204 -1.67388 -191 GLN 202 ALA 205 -0.84143 -192 GLU 203 ALA 205 -1.47832 -193 GLU 203 GLN 206 -0.40049 -194 LEU 204 GLN 206 -0.89493 -195 LEU 204 VAL 207 -0.34966 -196 ALA 205 VAL 207 -0.64811 -197 SER 208 LYS 210 -0.94668 -198 SER 208 LEU 211 -0.41380 -199 GLN 209 LEU 211 -0.94257 -200 GLN 209 MET 212 -0.38936 -201 LYS 210 MET 212 -1.22848 -202 LYS 210 GLU 213 -0.52935 -203 LEU 211 GLU 213 -1.37561 -204 LEU 211 ILE 214 -0.76156 -205 MET 212 ILE 214 -1.35358 -206 MET 212 ALA 215 -0.60737 -207 GLU 213 ALA 215 -0.98954 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.376599583591012 1 - roznica 0.376242688459975 1 - roznica 0.375883647615408 1 - roznica 0.375522849537215 1 - roznica 0.375160677249440 1 - roznica 0.374797508430019 1 - roznica 0.374433715504115 1 - roznica 0.374069665687950 1 - roznica 0.373705720993238 1 - roznica 0.373342238191274 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 ARG 80 - 86 THR 41 LEU 220 - 87 THR 41 LEU 221 - 88 ALA 42 ARG 80 - 89 GLU 43 ASN 45 - 90 GLU 43 PRO 79 - 91 ASP 44 GLN 46 - 92 ASP 44 PRO 77 - 93 ASP 44 ALA 78 - 94 ASP 44 PRO 79 - 95 ASN 45 SER 47 - 96 ASN 45 PRO 77 - 97 GLN 46 ALA 48 - 98 SER 47 ASP 73 - 99 SER 47 GLY 74 -100 ALA 48 ASN 71 -101 ALA 48 LEU 72 -102 ALA 48 ASP 73 -103 ALA 48 THR 223 -104 VAL 49 PHE 70 -105 VAL 49 ASN 71 -106 VAL 49 LEU 222 -107 VAL 49 THR 223 -108 SER 50 GLN 69 -109 SER 50 PHE 70 -110 ILE 51 GLY 68 -111 ILE 51 GLN 69 -112 ILE 51 PHE 70 -113 HIS 52 SER 66 -114 HIS 52 LEU 67 -115 HIS 52 GLY 68 -116 HIS 52 GLN 69 -117 VAL 53 LYS 65 -118 VAL 53 SER 66 -119 VAL 53 LEU 67 -120 LEU 54 ASN 64 -121 LEU 54 LYS 65 -122 LEU 54 SER 66 -123 GLN 55 ASN 64 -124 GLY 56 ARG 58 -125 GLU 57 LYS 59 -126 ARG 58 ARG 60 -127 LYS 59 ALA 61 -128 ARG 60 ALA 62 -129 ARG 60 ASP 63 -130 ALA 61 ASP 63 -131 ALA 62 ASN 64 -132 LYS 65 LEU 67 -133 SER 66 GLY 68 -134 ILE 75 PRO 77 -135 PRO 79 GLY 81 -136 ARG 80 MET 82 -137 GLY 81 PRO 83 -138 ILE 85 ALA 101 -139 ILE 85 LYS 102 -140 GLU 86 SER 100 -141 GLU 86 ALA 101 -142 VAL 87 VAL 99 -143 VAL 87 SER 100 -144 THR 88 HIS 98 -145 THR 88 VAL 99 -146 PHE 89 LEU 97 -147 PHE 89 HIS 98 -148 ASP 90 ILE 96 -149 ASP 90 LEU 97 -150 ILE 91 ALA 93 -151 ILE 91 ASP 94 -152 ILE 91 GLY 95 -153 ILE 91 ILE 96 -154 ILE 91 LEU 97 -155 ASP 92 ASP 94 -156 ASP 92 GLY 95 -157 ALA 93 GLY 95 -158 ASP 94 ILE 96 -159 GLY 95 LYS 115 -160 ILE 96 THR 113 -161 ILE 96 ILE 114 -162 ILE 96 LYS 115 -163 LEU 97 ILE 112 -164 LEU 97 THR 113 -165 HIS 98 LYS 111 -166 HIS 98 ILE 112 -167 HIS 98 THR 113 -168 VAL 99 GLN 110 -169 VAL 99 LYS 111 -170 SER 100 GLU 109 -171 SER 100 GLN 110 -172 ALA 101 LYS 108 -173 ALA 101 GLU 109 -174 LYS 102 LYS 104 -175 LYS 102 SER 106 -176 LYS 102 GLY 107 -177 LYS 102 LYS 108 -178 ASP 103 ASN 105 -179 ASP 103 SER 106 -180 LYS 104 SER 106 -181 ASN 105 GLY 107 -182 ILE 114 ALA 116 -183 LYS 115 SER 117 -184 ALA 116 SER 118 -185 LEU 120 GLU 122 -186 LEU 120 ASP 123 -187 LEU 120 GLU 124 -188 ASN 121 ASP 123 -189 ASN 121 GLU 124 -190 ASN 121 ILE 125 -191 GLU 122 GLU 124 -192 GLU 122 ILE 125 -193 GLU 122 GLN 126 -194 ASP 123 ILE 125 -195 ASP 123 GLN 126 -196 ASP 123 LYS 127 -197 GLU 124 GLN 126 -198 GLU 124 LYS 127 -199 ILE 125 LYS 127 -200 ILE 125 MET 128 -201 GLN 126 MET 128 -202 GLN 126 VAL 129 -203 GLN 126 ARG 130 -204 LYS 127 VAL 129 -205 LYS 127 ARG 130 -206 LYS 127 ASP 131 -207 MET 128 ARG 130 -208 MET 128 ASP 131 -209 VAL 129 ASP 131 -210 VAL 129 ALA 132 -211 ARG 130 ALA 132 -212 ARG 130 GLU 133 -213 ASP 131 GLU 133 -214 ASP 131 ALA 134 -215 ASP 131 ASN 135 -216 ALA 132 ALA 134 -217 ALA 132 ASN 135 -218 GLU 133 ASN 135 -219 ALA 134 ALA 136 -220 ASN 135 GLU 137 -221 ASN 135 ALA 138 -222 ASN 135 ASP 139 -223 ALA 136 ALA 138 -224 ALA 136 ASP 139 -225 GLU 137 ASP 139 -226 GLU 137 ARG 140 -227 GLU 137 LYS 141 -228 ALA 138 ARG 140 -229 ALA 138 LYS 141 -230 ALA 138 PHE 142 -231 ASP 139 LYS 141 -232 ASP 139 PHE 142 -233 ASP 139 GLU 143 -234 ARG 140 PHE 142 -235 ARG 140 GLU 143 -236 LYS 141 GLU 143 -237 LYS 141 GLU 144 -238 PHE 142 GLU 144 -239 PHE 142 LEU 145 -240 GLU 143 LEU 145 -241 GLU 143 VAL 146 -242 GLU 144 VAL 146 -243 GLU 144 GLN 147 -244 LEU 145 GLN 147 -245 LEU 145 THR 148 -246 LEU 145 ARG 149 -247 VAL 146 THR 148 -248 VAL 146 ARG 149 -249 VAL 146 ASN 150 -250 GLN 147 ARG 149 -251 GLN 147 ASN 150 -252 THR 148 ASN 150 -253 THR 148 GLN 151 -254 ARG 149 GLN 151 -255 ARG 149 GLY 152 -256 ASN 150 GLY 152 -257 ASN 150 ASP 153 -258 GLN 151 ASP 153 -259 GLN 151 HIS 154 -260 GLN 151 LEU 155 -261 GLY 152 HIS 154 -262 GLY 152 LEU 155 -263 GLY 152 LEU 156 -264 ASP 153 LEU 155 -265 ASP 153 LEU 156 -266 ASP 153 HIS 157 -267 HIS 154 LEU 156 -268 HIS 154 HIS 157 -269 HIS 154 SER 158 -270 LEU 155 HIS 157 -271 LEU 155 SER 158 -272 LEU 155 THR 159 -273 LEU 156 SER 158 -274 LEU 156 THR 159 -275 HIS 157 THR 159 -276 HIS 157 ARG 160 -277 SER 158 ARG 160 -278 SER 158 LYS 161 -279 SER 158 GLN 162 -280 THR 159 LYS 161 -281 THR 159 GLN 162 -282 ARG 160 GLN 162 -283 ARG 160 VAL 163 -284 LYS 161 VAL 163 -285 LYS 161 GLU 164 -286 GLN 162 GLU 164 -287 GLN 162 GLU 165 -288 VAL 163 GLU 165 -289 VAL 163 ALA 166 -290 GLU 164 ALA 166 -291 GLU 165 GLY 167 -292 ALA 166 ASP 168 -293 ALA 166 LYS 169 -294 GLY 167 LYS 169 -295 ASP 168 LEU 170 -296 LEU 170 ALA 172 -297 LEU 170 ASP 174 -298 PRO 171 ASP 173 -299 PRO 171 ASP 174 -300 PRO 171 LYS 175 -301 ALA 172 ASP 174 -302 ALA 172 LYS 175 -303 ASP 173 LYS 175 -304 ASP 173 THR 176 -305 ASP 174 THR 176 -306 ASP 174 ALA 177 -307 LYS 175 ALA 177 -308 LYS 175 ILE 178 -309 THR 176 ILE 178 -310 THR 176 GLU 179 -311 ALA 177 GLU 179 -312 ALA 177 SER 180 -313 ALA 177 ALA 181 -314 ILE 178 SER 180 -315 ILE 178 ALA 181 -316 ILE 178 LEU 182 -317 GLU 179 ALA 181 -318 GLU 179 LEU 182 -319 SER 180 LEU 182 -320 SER 180 THR 183 -321 ALA 181 THR 183 -322 ALA 181 ALA 184 -323 LEU 182 ALA 184 -324 LEU 182 LEU 185 -325 THR 183 LEU 185 -326 THR 183 GLU 186 -327 THR 183 THR 187 -328 ALA 184 GLU 186 -329 ALA 184 THR 187 -330 ALA 184 ALA 188 -331 LEU 185 THR 187 -332 LEU 185 ALA 188 -333 GLU 186 ALA 188 -334 GLU 186 LEU 189 -335 THR 187 LEU 189 -336 THR 187 LYS 190 -337 ALA 188 LYS 190 -338 LEU 189 GLY 191 -339 GLY 191 ASP 193 -340 GLU 192 LYS 194 -341 ASP 193 ALA 195 -342 ASP 193 ALA 196 -343 LYS 194 ALA 196 -344 LYS 194 ILE 197 -345 LYS 194 GLU 198 -346 ALA 195 ILE 197 -347 ALA 195 GLU 198 -348 ALA 195 ALA 199 -349 ALA 196 GLU 198 -350 ALA 196 ALA 199 -351 ALA 196 LYS 200 -352 ILE 197 ALA 199 -353 ILE 197 LYS 200 -354 ILE 197 MET 201 -355 GLU 198 LYS 200 -356 GLU 198 MET 201 -357 ALA 199 MET 201 -358 ALA 199 GLN 202 -359 LYS 200 GLN 202 -360 LYS 200 GLU 203 -361 MET 201 GLU 203 -362 MET 201 LEU 204 -363 MET 201 ALA 205 -364 GLN 202 LEU 204 -365 GLN 202 ALA 205 -366 GLN 202 GLN 206 -367 GLU 203 ALA 205 -368 GLU 203 GLN 206 -369 LEU 204 GLN 206 -370 LEU 204 VAL 207 -371 ALA 205 VAL 207 -372 ALA 205 SER 208 -373 GLN 206 SER 208 -374 VAL 207 GLN 209 -375 SER 208 LYS 210 -376 SER 208 LEU 211 -377 GLN 209 LEU 211 -378 GLN 209 MET 212 -379 LYS 210 MET 212 -380 LYS 210 GLU 213 -381 LYS 210 ILE 214 -382 LEU 211 GLU 213 -383 LEU 211 ILE 214 -384 LEU 211 ALA 215 -385 MET 212 ILE 214 -386 MET 212 ALA 215 -387 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.231049454536 - VDW energy between peptide-group centers: -391.438037137604 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.47379 - 2 VAL 7 ASN 28 -0.58187 - 3 VAL 7 THR 29 -0.59199 - 4 PRO 9 LYS 27 -0.36995 - 5 LEU 10 ALA 26 -0.41199 - 6 LEU 10 GLN 55 -0.50602 - 7 LEU 10 GLY 56 -0.30891 - 8 SER 11 ILE 25 -0.74192 - 9 SER 11 GLN 55 -0.83393 - 10 LEU 12 THR 23 -0.48817 - 11 LEU 12 LEU 24 -0.41492 - 12 LEU 12 LEU 54 -0.65692 - 13 GLY 13 MET 21 -0.34106 - 14 GLY 13 THR 22 -0.42859 - 15 GLY 13 VAL 53 -0.56510 - 16 ILE 14 MET 21 -0.43002 - 17 GLU 15 GLY 19 -0.47114 - 18 GLU 15 VAL 20 -0.88285 - 19 THR 16 GLY 18 -1.28656 - 20 GLY 19 ARG 60 -0.64863 - 21 VAL 20 LYS 59 -0.43802 - 22 VAL 20 ARG 60 -0.56051 - 23 ALA 26 ASN 28 -0.52201 - 24 PRO 32 ILE 91 -0.36060 - 25 THR 33 ASP 90 -0.47173 - 26 LYS 34 THR 88 -0.32457 - 27 LYS 34 PHE 89 -0.46723 - 28 HIS 35 THR 88 -0.44782 - 29 SER 36 VAL 87 -0.38882 - 30 PHE 39 ARG 219 -0.72897 - 31 SER 40 LEU 220 -0.32892 - 32 THR 41 ARG 80 -0.30906 - 33 THR 41 LEU 220 -0.32604 - 34 GLU 43 ASN 45 -0.75488 - 35 GLU 43 PRO 79 -0.54926 - 36 SER 47 ASP 73 -0.33205 - 37 SER 47 GLY 74 -0.35518 - 38 ALA 48 LEU 72 -0.47955 - 39 VAL 49 THR 223 -0.79556 - 40 SER 50 PHE 70 -0.81109 - 41 ILE 51 GLN 69 -1.05090 - 42 HIS 52 GLY 68 -0.61934 - 43 VAL 53 SER 66 -0.84445 - 44 LEU 54 ASN 64 -0.32741 - 45 LEU 54 LYS 65 -0.54022 - 46 GLN 55 ASN 64 -0.30961 - 47 ARG 60 ALA 62 -0.90736 - 48 ALA 61 ASP 63 -0.92261 - 49 ILE 85 ALA 101 -0.42934 - 50 GLU 86 ALA 101 -0.33134 - 51 PHE 89 HIS 98 -0.40761 - 52 ASP 90 LEU 97 -0.59828 - 53 ILE 91 GLY 95 -0.43782 - 54 ILE 91 ILE 96 -0.45056 - 55 ASP 92 ASP 94 -0.80630 - 56 GLY 95 LYS 115 -0.30959 - 57 ILE 96 ILE 114 -0.34835 - 58 LEU 97 THR 113 -0.60042 - 59 HIS 98 ILE 112 -0.61879 - 60 VAL 99 LYS 111 -0.48804 - 61 SER 100 GLU 109 -0.36588 - 62 SER 100 GLN 110 -0.55710 - 63 ALA 101 LYS 108 -0.30419 - 64 LYS 102 GLY 107 -0.44700 - 65 ASP 103 ASN 105 -0.72569 - 66 LYS 115 SER 117 -0.91778 - 67 LEU 120 GLU 124 -0.44108 - 68 ASN 121 ASP 123 -1.08722 - 69 ASN 121 GLU 124 -0.63275 - 70 GLU 122 GLU 124 -1.53417 - 71 GLU 122 ILE 125 -0.58678 - 72 ASP 123 ILE 125 -1.15583 - 73 ASP 123 GLN 126 -0.53470 - 74 GLU 124 GLN 126 -1.55307 - 75 GLU 124 LYS 127 -0.68500 - 76 ILE 125 LYS 127 -1.46606 - 77 ILE 125 MET 128 -0.41025 - 78 GLN 126 MET 128 -1.16383 - 79 GLN 126 VAL 129 -0.63162 - 80 LYS 127 VAL 129 -1.49860 - 81 LYS 127 ARG 130 -0.47182 - 82 MET 128 ARG 130 -0.73282 - 83 MET 128 ASP 131 -0.40130 - 84 VAL 129 ASP 131 -1.04714 - 85 ARG 130 ALA 132 -0.56534 - 86 ASP 131 GLU 133 -1.42855 - 87 ASP 131 ALA 134 -0.45666 - 88 ALA 132 ALA 134 -0.92662 - 89 ALA 132 ASN 135 -0.57735 - 90 GLU 133 ASN 135 -1.36502 - 91 ASN 135 GLU 137 -1.36682 - 92 ASN 135 ALA 138 -0.54273 - 93 ALA 136 ALA 138 -1.05858 - 94 ALA 136 ASP 139 -0.50964 - 95 GLU 137 ASP 139 -1.62256 - 96 GLU 137 ARG 140 -0.54462 - 97 ALA 138 ARG 140 -1.16348 - 98 ALA 138 LYS 141 -0.57151 - 99 ASP 139 LYS 141 -1.20293 -100 ASP 139 PHE 142 -0.44818 -101 ARG 140 PHE 142 -0.82477 -102 ARG 140 GLU 143 -0.53179 -103 LYS 141 GLU 143 -1.57754 -104 LYS 141 GLU 144 -0.41269 -105 PHE 142 GLU 144 -0.80575 -106 PHE 142 LEU 145 -0.36256 -107 GLU 143 LEU 145 -1.40642 -108 GLU 143 VAL 146 -0.39235 -109 GLU 144 VAL 146 -0.74515 -110 GLU 144 GLN 147 -0.35582 -111 LEU 145 GLN 147 -1.06793 -112 LEU 145 THR 148 -0.37621 -113 VAL 146 THR 148 -0.69395 -114 VAL 146 ARG 149 -0.43281 -115 GLN 147 ARG 149 -1.16039 -116 GLN 147 ASN 150 -0.43253 -117 THR 148 ASN 150 -0.90779 -118 THR 148 GLN 151 -0.32907 -119 ARG 149 GLN 151 -1.45161 -120 ARG 149 GLY 152 -0.47005 -121 ASN 150 GLY 152 -1.01548 -122 ASN 150 ASP 153 -0.36051 -123 GLN 151 ASP 153 -1.12951 -124 GLN 151 HIS 154 -0.59350 -125 GLY 152 HIS 154 -1.79224 -126 GLY 152 LEU 155 -0.84933 -127 ASP 153 LEU 155 -1.40244 -128 ASP 153 LEU 156 -0.63914 -129 HIS 154 LEU 156 -1.12097 -130 HIS 154 HIS 157 -0.56695 -131 LEU 155 HIS 157 -1.00255 -132 LEU 155 SER 158 -0.46244 -133 LEU 156 SER 158 -0.86323 -134 LEU 156 THR 159 -0.46756 -135 HIS 157 THR 159 -0.92728 -136 SER 158 ARG 160 -0.56927 -137 SER 158 LYS 161 -0.41188 -138 THR 159 LYS 161 -1.39922 -139 THR 159 GLN 162 -0.36862 -140 ARG 160 GLN 162 -0.57220 -141 LYS 161 VAL 163 -1.28412 -142 LYS 161 GLU 164 -0.43998 -143 GLN 162 GLU 164 -0.93970 -144 GLN 162 GLU 165 -0.37561 -145 VAL 163 GLU 165 -1.23488 -146 VAL 163 ALA 166 -0.42026 -147 GLU 164 ALA 166 -1.15539 -148 ALA 166 ASP 168 -0.98163 -149 ALA 166 LYS 169 -0.47644 -150 GLY 167 LYS 169 -0.68194 -151 PRO 171 ASP 173 -1.21689 -152 PRO 171 ASP 174 -0.62497 -153 ALA 172 ASP 174 -1.30796 -154 ALA 172 LYS 175 -0.46380 -155 ASP 173 LYS 175 -0.88129 -156 ASP 174 THR 176 -0.84348 -157 ASP 174 ALA 177 -0.34241 -158 LYS 175 ALA 177 -0.91649 -159 LYS 175 ILE 178 -0.43411 -160 THR 176 ILE 178 -1.00261 -161 THR 176 GLU 179 -0.37444 -162 ALA 177 GLU 179 -0.94885 -163 ALA 177 SER 180 -0.48086 -164 ILE 178 SER 180 -1.29856 -165 ILE 178 ALA 181 -0.60302 -166 GLU 179 ALA 181 -1.14752 -167 GLU 179 LEU 182 -0.46099 -168 SER 180 LEU 182 -1.11164 -169 SER 180 THR 183 -0.43851 -170 ALA 181 THR 183 -1.07823 -171 ALA 181 ALA 184 -0.47627 -172 LEU 182 ALA 184 -1.12685 -173 LEU 182 LEU 185 -0.47006 -174 THR 183 LEU 185 -1.09638 -175 THR 183 GLU 186 -0.43518 -176 ALA 184 GLU 186 -1.12552 -177 ALA 184 THR 187 -0.61497 -178 LEU 185 THR 187 -1.43892 -179 LEU 185 ALA 188 -0.61330 -180 GLU 186 ALA 188 -1.16112 -181 GLU 186 LEU 189 -0.38343 -182 THR 187 LEU 189 -1.05024 -183 ALA 188 LYS 190 -0.68889 -184 ASP 193 ALA 195 -1.00220 -185 ASP 193 ALA 196 -0.40442 -186 LYS 194 ALA 196 -1.21114 -187 LYS 194 ILE 197 -0.61205 -188 ALA 195 ILE 197 -1.35710 -189 ALA 195 GLU 198 -0.78907 -190 ALA 196 GLU 198 -1.34232 -191 ALA 196 ALA 199 -0.50635 -192 ILE 197 ALA 199 -0.94506 -193 ILE 197 LYS 200 -0.51846 -194 GLU 198 LYS 200 -1.28003 -195 GLU 198 MET 201 -0.41211 -196 ALA 199 MET 201 -0.86793 -197 ALA 199 GLN 202 -0.38267 -198 LYS 200 GLN 202 -1.39090 -199 LYS 200 GLU 203 -0.49483 -200 MET 201 GLU 203 -1.19530 -201 MET 201 LEU 204 -0.56630 -202 GLN 202 LEU 204 -1.68363 -203 GLN 202 ALA 205 -0.84623 -204 GLU 203 ALA 205 -1.48065 -205 GLU 203 GLN 206 -0.40153 -206 LEU 204 GLN 206 -0.90292 -207 LEU 204 VAL 207 -0.35018 -208 ALA 205 VAL 207 -0.64874 -209 SER 208 LYS 210 -0.93817 -210 SER 208 LEU 211 -0.41652 -211 GLN 209 LEU 211 -0.95700 -212 GLN 209 MET 212 -0.39344 -213 LYS 210 MET 212 -1.23443 -214 LYS 210 GLU 213 -0.53050 -215 LEU 211 GLU 213 -1.36782 -216 LEU 211 ILE 214 -0.76014 -217 MET 212 ILE 214 -1.35840 -218 MET 212 ALA 215 -0.60421 -219 GLU 213 ALA 215 -0.98871 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.47379 - 2 VAL 7 THR 29 -0.59199 - 3 PRO 9 LYS 27 -0.36995 - 4 LEU 10 ALA 26 -0.41199 - 5 LEU 10 GLY 56 -0.30891 - 6 SER 11 ILE 25 -0.74192 - 7 SER 11 GLN 55 -0.83393 - 8 LEU 12 THR 23 -0.48817 - 9 LEU 12 LEU 54 -0.65692 - 10 GLY 13 THR 22 -0.42859 - 11 GLY 13 VAL 53 -0.56510 - 12 ILE 14 MET 21 -0.43002 - 13 GLU 15 VAL 20 -0.88285 - 14 THR 16 GLY 18 -1.28656 - 15 GLY 19 ARG 60 -0.64863 - 16 VAL 20 LYS 59 -0.43802 - 17 ALA 26 ASN 28 -0.52201 - 18 PRO 32 ILE 91 -0.36060 - 19 THR 33 ASP 90 -0.47173 - 20 LYS 34 PHE 89 -0.46723 - 21 HIS 35 THR 88 -0.44782 - 22 SER 36 VAL 87 -0.38882 - 23 PHE 39 ARG 219 -0.72897 - 24 SER 40 LEU 220 -0.32892 - 25 THR 41 ARG 80 -0.30906 - 26 GLU 43 ASN 45 -0.75488 - 27 GLU 43 PRO 79 -0.54926 - 28 SER 47 GLY 74 -0.35518 - 29 ALA 48 LEU 72 -0.47955 - 30 VAL 49 THR 223 -0.79556 - 31 SER 50 PHE 70 -0.81109 - 32 ILE 51 GLN 69 -1.05090 - 33 HIS 52 GLY 68 -0.61934 - 34 VAL 53 SER 66 -0.84445 - 35 LEU 54 LYS 65 -0.54022 - 36 GLN 55 ASN 64 -0.30961 - 37 ARG 60 ALA 62 -0.90736 - 38 ALA 61 ASP 63 -0.92261 - 39 ILE 85 ALA 101 -0.42934 - 40 PHE 89 HIS 98 -0.40761 - 41 ASP 90 LEU 97 -0.59828 - 42 ILE 91 ILE 96 -0.45056 - 43 ASP 92 ASP 94 -0.80630 - 44 GLY 95 LYS 115 -0.30959 - 45 ILE 96 ILE 114 -0.34835 - 46 LEU 97 THR 113 -0.60042 - 47 HIS 98 ILE 112 -0.61879 - 48 VAL 99 LYS 111 -0.48804 - 49 SER 100 GLN 110 -0.55710 - 50 ALA 101 LYS 108 -0.30419 - 51 LYS 102 GLY 107 -0.44700 - 52 ASP 103 ASN 105 -0.72569 - 53 LYS 115 SER 117 -0.91778 - 54 LEU 120 GLU 124 -0.44108 - 55 ASN 121 ASP 123 -1.08722 - 56 ASN 121 GLU 124 -0.63275 - 57 GLU 122 GLU 124 -1.53417 - 58 GLU 122 ILE 125 -0.58678 - 59 ASP 123 ILE 125 -1.15583 - 60 ASP 123 GLN 126 -0.53470 - 61 GLU 124 GLN 126 -1.55307 - 62 GLU 124 LYS 127 -0.68500 - 63 ILE 125 LYS 127 -1.46606 - 64 ILE 125 MET 128 -0.41025 - 65 GLN 126 MET 128 -1.16383 - 66 GLN 126 VAL 129 -0.63162 - 67 LYS 127 VAL 129 -1.49860 - 68 LYS 127 ARG 130 -0.47182 - 69 MET 128 ARG 130 -0.73282 - 70 MET 128 ASP 131 -0.40130 - 71 VAL 129 ASP 131 -1.04714 - 72 ARG 130 ALA 132 -0.56534 - 73 ASP 131 GLU 133 -1.42855 - 74 ASP 131 ALA 134 -0.45666 - 75 ALA 132 ALA 134 -0.92662 - 76 ALA 132 ASN 135 -0.57735 - 77 GLU 133 ASN 135 -1.36502 - 78 ASN 135 GLU 137 -1.36682 - 79 ASN 135 ALA 138 -0.54273 - 80 ALA 136 ALA 138 -1.05858 - 81 ALA 136 ASP 139 -0.50964 - 82 GLU 137 ASP 139 -1.62256 - 83 GLU 137 ARG 140 -0.54462 - 84 ALA 138 ARG 140 -1.16348 - 85 ALA 138 LYS 141 -0.57151 - 86 ASP 139 LYS 141 -1.20293 - 87 ASP 139 PHE 142 -0.44818 - 88 ARG 140 PHE 142 -0.82477 - 89 ARG 140 GLU 143 -0.53179 - 90 LYS 141 GLU 143 -1.57754 - 91 LYS 141 GLU 144 -0.41269 - 92 PHE 142 GLU 144 -0.80575 - 93 PHE 142 LEU 145 -0.36256 - 94 GLU 143 LEU 145 -1.40642 - 95 GLU 143 VAL 146 -0.39235 - 96 GLU 144 VAL 146 -0.74515 - 97 GLU 144 GLN 147 -0.35582 - 98 LEU 145 GLN 147 -1.06793 - 99 LEU 145 THR 148 -0.37621 -100 VAL 146 THR 148 -0.69395 -101 VAL 146 ARG 149 -0.43281 -102 GLN 147 ARG 149 -1.16039 -103 GLN 147 ASN 150 -0.43253 -104 THR 148 ASN 150 -0.90779 -105 THR 148 GLN 151 -0.32907 -106 ARG 149 GLN 151 -1.45161 -107 ARG 149 GLY 152 -0.47005 -108 ASN 150 GLY 152 -1.01548 -109 ASN 150 ASP 153 -0.36051 -110 GLN 151 ASP 153 -1.12951 -111 GLN 151 HIS 154 -0.59350 -112 GLY 152 HIS 154 -1.79224 -113 GLY 152 LEU 155 -0.84933 -114 ASP 153 LEU 155 -1.40244 -115 ASP 153 LEU 156 -0.63914 -116 HIS 154 LEU 156 -1.12097 -117 HIS 154 HIS 157 -0.56695 -118 LEU 155 HIS 157 -1.00255 -119 LEU 155 SER 158 -0.46244 -120 LEU 156 SER 158 -0.86323 -121 LEU 156 THR 159 -0.46756 -122 HIS 157 THR 159 -0.92728 -123 SER 158 ARG 160 -0.56927 -124 SER 158 LYS 161 -0.41188 -125 THR 159 LYS 161 -1.39922 -126 THR 159 GLN 162 -0.36862 -127 ARG 160 GLN 162 -0.57220 -128 LYS 161 VAL 163 -1.28412 -129 LYS 161 GLU 164 -0.43998 -130 GLN 162 GLU 164 -0.93970 -131 GLN 162 GLU 165 -0.37561 -132 VAL 163 GLU 165 -1.23488 -133 VAL 163 ALA 166 -0.42026 -134 GLU 164 ALA 166 -1.15539 -135 ALA 166 ASP 168 -0.98163 -136 ALA 166 LYS 169 -0.47644 -137 GLY 167 LYS 169 -0.68194 -138 PRO 171 ASP 173 -1.21689 -139 PRO 171 ASP 174 -0.62497 -140 ALA 172 ASP 174 -1.30796 -141 ALA 172 LYS 175 -0.46380 -142 ASP 173 LYS 175 -0.88129 -143 ASP 174 THR 176 -0.84348 -144 ASP 174 ALA 177 -0.34241 -145 LYS 175 ALA 177 -0.91649 -146 LYS 175 ILE 178 -0.43411 -147 THR 176 ILE 178 -1.00261 -148 THR 176 GLU 179 -0.37444 -149 ALA 177 GLU 179 -0.94885 -150 ALA 177 SER 180 -0.48086 -151 ILE 178 SER 180 -1.29856 -152 ILE 178 ALA 181 -0.60302 -153 GLU 179 ALA 181 -1.14752 -154 GLU 179 LEU 182 -0.46099 -155 SER 180 LEU 182 -1.11164 -156 SER 180 THR 183 -0.43851 -157 ALA 181 THR 183 -1.07823 -158 ALA 181 ALA 184 -0.47627 -159 LEU 182 ALA 184 -1.12685 -160 LEU 182 LEU 185 -0.47006 -161 THR 183 LEU 185 -1.09638 -162 THR 183 GLU 186 -0.43518 -163 ALA 184 GLU 186 -1.12552 -164 ALA 184 THR 187 -0.61497 -165 LEU 185 THR 187 -1.43892 -166 LEU 185 ALA 188 -0.61330 -167 GLU 186 ALA 188 -1.16112 -168 GLU 186 LEU 189 -0.38343 -169 THR 187 LEU 189 -1.05024 -170 ALA 188 LYS 190 -0.68889 -171 ASP 193 ALA 195 -1.00220 -172 ASP 193 ALA 196 -0.40442 -173 LYS 194 ALA 196 -1.21114 -174 LYS 194 ILE 197 -0.61205 -175 ALA 195 ILE 197 -1.35710 -176 ALA 195 GLU 198 -0.78907 -177 ALA 196 GLU 198 -1.34232 -178 ALA 196 ALA 199 -0.50635 -179 ILE 197 ALA 199 -0.94506 -180 ILE 197 LYS 200 -0.51846 -181 GLU 198 LYS 200 -1.28003 -182 GLU 198 MET 201 -0.41211 -183 ALA 199 MET 201 -0.86793 -184 ALA 199 GLN 202 -0.38267 -185 LYS 200 GLN 202 -1.39090 -186 LYS 200 GLU 203 -0.49483 -187 MET 201 GLU 203 -1.19530 -188 MET 201 LEU 204 -0.56630 -189 GLN 202 LEU 204 -1.68363 -190 GLN 202 ALA 205 -0.84623 -191 GLU 203 ALA 205 -1.48065 -192 GLU 203 GLN 206 -0.40153 -193 LEU 204 GLN 206 -0.90292 -194 LEU 204 VAL 207 -0.35018 -195 ALA 205 VAL 207 -0.64874 -196 SER 208 LYS 210 -0.93817 -197 SER 208 LEU 211 -0.41652 -198 GLN 209 LEU 211 -0.95700 -199 GLN 209 MET 212 -0.39344 -200 LYS 210 MET 212 -1.23443 -201 LYS 210 GLU 213 -0.53050 -202 LEU 211 GLU 213 -1.36782 -203 LEU 211 ILE 214 -0.76014 -204 MET 212 ILE 214 -1.35840 -205 MET 212 ALA 215 -0.60421 -206 GLU 213 ALA 215 -0.98871 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 133 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.372979644203945 1 - roznica 0.372618209073075 1 - roznica 0.372258272885498 1 - roznica 0.371900169714393 1 - roznica 0.371544227280849 1 - roznica 0.371190766548394 1 - roznica 0.370840101260820 1 - roznica 0.370492537437706 1 - roznica 0.370148372823509 1 - roznica 0.369807896314103 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 ASP 94 ILE 96 -162 GLY 95 LYS 115 -163 ILE 96 THR 113 -164 ILE 96 ILE 114 -165 ILE 96 LYS 115 -166 LEU 97 ILE 112 -167 LEU 97 THR 113 -168 HIS 98 LYS 111 -169 HIS 98 ILE 112 -170 HIS 98 THR 113 -171 VAL 99 GLN 110 -172 VAL 99 LYS 111 -173 SER 100 GLU 109 -174 SER 100 GLN 110 -175 ALA 101 LYS 108 -176 ALA 101 GLU 109 -177 LYS 102 LYS 104 -178 LYS 102 SER 106 -179 LYS 102 GLY 107 -180 LYS 102 LYS 108 -181 ASP 103 ASN 105 -182 ASP 103 SER 106 -183 LYS 104 SER 106 -184 ASN 105 GLY 107 -185 ILE 114 ALA 116 -186 LYS 115 SER 117 -187 ALA 116 SER 118 -188 LEU 120 GLU 122 -189 LEU 120 ASP 123 -190 LEU 120 GLU 124 -191 ASN 121 ASP 123 -192 ASN 121 GLU 124 -193 ASN 121 ILE 125 -194 GLU 122 GLU 124 -195 GLU 122 ILE 125 -196 GLU 122 GLN 126 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 174 -301 PRO 171 ASP 173 -302 PRO 171 ASP 174 -303 PRO 171 LYS 175 -304 ALA 172 ASP 174 -305 ALA 172 LYS 175 -306 ASP 173 LYS 175 -307 ASP 173 THR 176 -308 ASP 174 THR 176 -309 ASP 174 ALA 177 -310 LYS 175 ALA 177 -311 LYS 175 ILE 178 -312 THR 176 ILE 178 -313 THR 176 GLU 179 -314 ALA 177 GLU 179 -315 ALA 177 SER 180 -316 ALA 177 ALA 181 -317 ILE 178 SER 180 -318 ILE 178 ALA 181 -319 ILE 178 LEU 182 -320 GLU 179 ALA 181 -321 GLU 179 LEU 182 -322 SER 180 LEU 182 -323 SER 180 THR 183 -324 ALA 181 THR 183 -325 ALA 181 ALA 184 -326 LEU 182 ALA 184 -327 LEU 182 LEU 185 -328 THR 183 LEU 185 -329 THR 183 GLU 186 -330 THR 183 THR 187 -331 ALA 184 GLU 186 -332 ALA 184 THR 187 -333 ALA 184 ALA 188 -334 LEU 185 THR 187 -335 LEU 185 ALA 188 -336 GLU 186 ALA 188 -337 GLU 186 LEU 189 -338 THR 187 LEU 189 -339 THR 187 LYS 190 -340 ALA 188 LYS 190 -341 LEU 189 GLY 191 -342 GLY 191 ASP 193 -343 GLU 192 LYS 194 -344 ASP 193 ALA 195 -345 ASP 193 ALA 196 -346 LYS 194 ALA 196 -347 LYS 194 ILE 197 -348 LYS 194 GLU 198 -349 ALA 195 ILE 197 -350 ALA 195 GLU 198 -351 ALA 195 ALA 199 -352 ALA 196 GLU 198 -353 ALA 196 ALA 199 -354 ALA 196 LYS 200 -355 ILE 197 ALA 199 -356 ILE 197 LYS 200 -357 ILE 197 MET 201 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 MET 201 GLU 203 -365 MET 201 LEU 204 -366 MET 201 ALA 205 -367 GLN 202 LEU 204 -368 GLN 202 ALA 205 -369 GLN 202 GLN 206 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.153479872979 - VDW energy between peptide-group centers: -391.773422160358 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.46665 - 2 VAL 7 ASN 28 -0.58331 - 3 VAL 7 THR 29 -0.58740 - 4 PRO 9 LYS 27 -0.37016 - 5 LEU 10 ALA 26 -0.40876 - 6 LEU 10 GLN 55 -0.50710 - 7 LEU 10 GLY 56 -0.31049 - 8 SER 11 ILE 25 -0.74586 - 9 SER 11 GLN 55 -0.82961 - 10 LEU 12 THR 23 -0.48812 - 11 LEU 12 LEU 24 -0.41829 - 12 LEU 12 LEU 54 -0.65472 - 13 GLY 13 MET 21 -0.33902 - 14 GLY 13 THR 22 -0.42648 - 15 GLY 13 VAL 53 -0.56760 - 16 ILE 14 MET 21 -0.42947 - 17 GLU 15 GLY 19 -0.47219 - 18 GLU 15 VAL 20 -0.89873 - 19 THR 16 GLY 18 -1.28691 - 20 GLY 19 ARG 60 -0.64765 - 21 VAL 20 LYS 59 -0.43231 - 22 VAL 20 ARG 60 -0.55702 - 23 ALA 26 ASN 28 -0.52117 - 24 PRO 32 ILE 91 -0.36056 - 25 THR 33 ASP 90 -0.46970 - 26 LYS 34 THR 88 -0.32579 - 27 LYS 34 PHE 89 -0.47304 - 28 HIS 35 THR 88 -0.44971 - 29 SER 36 VAL 87 -0.38631 - 30 PHE 39 ARG 219 -0.71904 - 31 SER 40 LEU 220 -0.32878 - 32 THR 41 ARG 80 -0.30982 - 33 THR 41 LEU 220 -0.32217 - 34 GLU 43 ASN 45 -0.76388 - 35 GLU 43 PRO 79 -0.51691 - 36 SER 47 ASP 73 -0.33327 - 37 SER 47 GLY 74 -0.35177 - 38 ALA 48 LEU 72 -0.48310 - 39 VAL 49 THR 223 -0.78802 - 40 SER 50 PHE 70 -0.81909 - 41 ILE 51 GLN 69 -1.05947 - 42 HIS 52 GLY 68 -0.61269 - 43 VAL 53 SER 66 -0.84101 - 44 LEU 54 ASN 64 -0.32756 - 45 LEU 54 LYS 65 -0.53985 - 46 GLN 55 ASN 64 -0.30814 - 47 ARG 60 ALA 62 -0.89567 - 48 ALA 61 ASP 63 -0.92582 - 49 ILE 85 ALA 101 -0.42696 - 50 GLU 86 ALA 101 -0.33187 - 51 PHE 89 HIS 98 -0.40533 - 52 ASP 90 LEU 97 -0.59745 - 53 ILE 91 GLY 95 -0.43462 - 54 ILE 91 ILE 96 -0.45121 - 55 ASP 92 ASP 94 -0.79694 - 56 GLY 95 LYS 115 -0.31254 - 57 ILE 96 ILE 114 -0.34937 - 58 LEU 97 THR 113 -0.59892 - 59 HIS 98 ILE 112 -0.61942 - 60 VAL 99 LYS 111 -0.49067 - 61 SER 100 GLU 109 -0.36217 - 62 SER 100 GLN 110 -0.54874 - 63 ALA 101 LYS 108 -0.30129 - 64 LYS 102 GLY 107 -0.44639 - 65 ASP 103 ASN 105 -0.72678 - 66 LYS 115 SER 117 -0.92247 - 67 LEU 120 GLU 124 -0.43673 - 68 ASN 121 ASP 123 -1.07733 - 69 ASN 121 GLU 124 -0.60728 - 70 GLU 122 GLU 124 -1.46238 - 71 GLU 122 ILE 125 -0.58274 - 72 ASP 123 ILE 125 -1.20308 - 73 ASP 123 GLN 126 -0.55095 - 74 GLU 124 GLN 126 -1.58328 - 75 GLU 124 LYS 127 -0.68451 - 76 ILE 125 LYS 127 -1.42072 - 77 ILE 125 MET 128 -0.40575 - 78 GLN 126 MET 128 -1.14347 - 79 GLN 126 VAL 129 -0.62448 - 80 LYS 127 VAL 129 -1.51527 - 81 LYS 127 ARG 130 -0.47673 - 82 MET 128 ARG 130 -0.74325 - 83 MET 128 ASP 131 -0.40397 - 84 VAL 129 ASP 131 -1.03934 - 85 ARG 130 ALA 132 -0.58492 - 86 ARG 130 GLU 133 -0.30961 - 87 ASP 131 GLU 133 -1.45886 - 88 ASP 131 ALA 134 -0.46024 - 89 ALA 132 ALA 134 -0.92980 - 90 ALA 132 ASN 135 -0.55440 - 91 GLU 133 ASN 135 -1.28025 - 92 ASN 135 GLU 137 -1.41331 - 93 ASN 135 ALA 138 -0.55626 - 94 ALA 136 ALA 138 -1.05029 - 95 ALA 136 ASP 139 -0.50207 - 96 GLU 137 ASP 139 -1.55392 - 97 GLU 137 ARG 140 -0.52649 - 98 ALA 138 ARG 140 -1.15029 - 99 ALA 138 LYS 141 -0.56350 -100 ASP 139 LYS 141 -1.20625 -101 ASP 139 PHE 142 -0.46423 -102 ARG 140 PHE 142 -0.84884 -103 ARG 140 GLU 143 -0.54546 -104 LYS 141 GLU 143 -1.61472 -105 LYS 141 GLU 144 -0.41284 -106 PHE 142 GLU 144 -0.79299 -107 PHE 142 LEU 145 -0.35833 -108 GLU 143 LEU 145 -1.37159 -109 GLU 143 VAL 146 -0.38472 -110 GLU 144 VAL 146 -0.75166 -111 GLU 144 GLN 147 -0.35591 -112 LEU 145 GLN 147 -1.06764 -113 LEU 145 THR 148 -0.38316 -114 VAL 146 THR 148 -0.70323 -115 VAL 146 ARG 149 -0.43569 -116 GLN 147 ARG 149 -1.16802 -117 GLN 147 ASN 150 -0.42983 -118 THR 148 ASN 150 -0.90289 -119 THR 148 GLN 151 -0.32600 -120 ARG 149 GLN 151 -1.41246 -121 ARG 149 GLY 152 -0.46334 -122 ASN 150 GLY 152 -1.03126 -123 ASN 150 ASP 153 -0.36720 -124 GLN 151 ASP 153 -1.15230 -125 GLN 151 HIS 154 -0.60028 -126 GLY 152 HIS 154 -1.78456 -127 GLY 152 LEU 155 -0.85038 -128 ASP 153 LEU 155 -1.41069 -129 ASP 153 LEU 156 -0.63749 -130 HIS 154 LEU 156 -1.11870 -131 HIS 154 HIS 157 -0.56790 -132 LEU 155 HIS 157 -1.01034 -133 LEU 155 SER 158 -0.46498 -134 LEU 156 SER 158 -0.86410 -135 LEU 156 THR 159 -0.46413 -136 HIS 157 THR 159 -0.92999 -137 SER 158 ARG 160 -0.58510 -138 SER 158 LYS 161 -0.42281 -139 THR 159 LYS 161 -1.41567 -140 THR 159 GLN 162 -0.37186 -141 ARG 160 GLN 162 -0.57640 -142 LYS 161 VAL 163 -1.23697 -143 LYS 161 GLU 164 -0.43606 -144 GLN 162 GLU 164 -0.96024 -145 GLN 162 GLU 165 -0.38223 -146 VAL 163 GLU 165 -1.24751 -147 VAL 163 ALA 166 -0.42046 -148 GLU 164 ALA 166 -1.12863 -149 ALA 166 ASP 168 -0.96957 -150 ALA 166 LYS 169 -0.47464 -151 GLY 167 LYS 169 -0.68206 -152 PRO 171 ASP 173 -1.22194 -153 PRO 171 ASP 174 -0.62854 -154 ALA 172 ASP 174 -1.32218 -155 ALA 172 LYS 175 -0.46591 -156 ASP 173 LYS 175 -0.87951 -157 ASP 173 THR 176 -0.30161 -158 ASP 174 THR 176 -0.85101 -159 ASP 174 ALA 177 -0.34473 -160 LYS 175 ALA 177 -0.92261 -161 LYS 175 ILE 178 -0.43543 -162 THR 176 ILE 178 -1.00202 -163 THR 176 GLU 179 -0.37431 -164 ALA 177 GLU 179 -0.94798 -165 ALA 177 SER 180 -0.47644 -166 ILE 178 SER 180 -1.28967 -167 ILE 178 ALA 181 -0.60367 -168 GLU 179 ALA 181 -1.15944 -169 GLU 179 LEU 182 -0.46317 -170 SER 180 LEU 182 -1.10641 -171 SER 180 THR 183 -0.43836 -172 ALA 181 THR 183 -1.07816 -173 ALA 181 ALA 184 -0.47667 -174 LEU 182 ALA 184 -1.12534 -175 LEU 182 LEU 185 -0.46789 -176 THR 183 LEU 185 -1.08974 -177 THR 183 GLU 186 -0.43462 -178 ALA 184 GLU 186 -1.13173 -179 ALA 184 THR 187 -0.61941 -180 LEU 185 THR 187 -1.44790 -181 LEU 185 ALA 188 -0.62016 -182 GLU 186 ALA 188 -1.17351 -183 GLU 186 LEU 189 -0.38509 -184 THR 187 LEU 189 -1.04336 -185 ALA 188 LYS 190 -0.68655 -186 ASP 193 ALA 195 -0.99926 -187 ASP 193 ALA 196 -0.40710 -188 LYS 194 ALA 196 -1.23124 -189 LYS 194 ILE 197 -0.61463 -190 ALA 195 ILE 197 -1.35056 -191 ALA 195 GLU 198 -0.78321 -192 ALA 196 GLU 198 -1.32602 -193 ALA 196 ALA 199 -0.50885 -194 ILE 197 ALA 199 -0.95547 -195 ILE 197 LYS 200 -0.52568 -196 GLU 198 LYS 200 -1.29052 -197 GLU 198 MET 201 -0.41425 -198 ALA 199 MET 201 -0.86379 -199 ALA 199 GLN 202 -0.38010 -200 LYS 200 GLN 202 -1.37042 -201 LYS 200 GLU 203 -0.49090 -202 MET 201 GLU 203 -1.19970 -203 MET 201 LEU 204 -0.56621 -204 GLN 202 LEU 204 -1.69119 -205 GLN 202 ALA 205 -0.84879 -206 GLU 203 ALA 205 -1.47647 -207 GLU 203 GLN 206 -0.40258 -208 LEU 204 GLN 206 -0.91042 -209 LEU 204 VAL 207 -0.34996 -210 ALA 205 VAL 207 -0.64817 -211 SER 208 LYS 210 -0.93380 -212 SER 208 LEU 211 -0.42032 -213 GLN 209 LEU 211 -0.96806 -214 GLN 209 MET 212 -0.39705 -215 LYS 210 MET 212 -1.24311 -216 LYS 210 GLU 213 -0.53135 -217 LEU 211 GLU 213 -1.35817 -218 LEU 211 ILE 214 -0.75900 -219 MET 212 ILE 214 -1.36523 -220 MET 212 ALA 215 -0.60099 -221 GLU 213 ALA 215 -0.98770 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.46665 - 2 VAL 7 THR 29 -0.58740 - 3 PRO 9 LYS 27 -0.37016 - 4 LEU 10 ALA 26 -0.40876 - 5 LEU 10 GLY 56 -0.31049 - 6 SER 11 ILE 25 -0.74586 - 7 SER 11 GLN 55 -0.82961 - 8 LEU 12 THR 23 -0.48812 - 9 LEU 12 LEU 54 -0.65472 - 10 GLY 13 THR 22 -0.42648 - 11 GLY 13 VAL 53 -0.56760 - 12 ILE 14 MET 21 -0.42947 - 13 GLU 15 VAL 20 -0.89873 - 14 THR 16 GLY 18 -1.28691 - 15 GLY 19 ARG 60 -0.64765 - 16 VAL 20 LYS 59 -0.43231 - 17 ALA 26 ASN 28 -0.52117 - 18 PRO 32 ILE 91 -0.36056 - 19 THR 33 ASP 90 -0.46970 - 20 LYS 34 PHE 89 -0.47304 - 21 HIS 35 THR 88 -0.44971 - 22 SER 36 VAL 87 -0.38631 - 23 PHE 39 ARG 219 -0.71904 - 24 SER 40 LEU 220 -0.32878 - 25 THR 41 ARG 80 -0.30982 - 26 GLU 43 ASN 45 -0.76388 - 27 GLU 43 PRO 79 -0.51691 - 28 SER 47 GLY 74 -0.35177 - 29 ALA 48 LEU 72 -0.48310 - 30 VAL 49 THR 223 -0.78802 - 31 SER 50 PHE 70 -0.81909 - 32 ILE 51 GLN 69 -1.05947 - 33 HIS 52 GLY 68 -0.61269 - 34 VAL 53 SER 66 -0.84101 - 35 LEU 54 LYS 65 -0.53985 - 36 GLN 55 ASN 64 -0.30814 - 37 ARG 60 ALA 62 -0.89567 - 38 ALA 61 ASP 63 -0.92582 - 39 ILE 85 ALA 101 -0.42696 - 40 PHE 89 HIS 98 -0.40533 - 41 ASP 90 LEU 97 -0.59745 - 42 ILE 91 ILE 96 -0.45121 - 43 ASP 92 ASP 94 -0.79694 - 44 GLY 95 LYS 115 -0.31254 - 45 ILE 96 ILE 114 -0.34937 - 46 LEU 97 THR 113 -0.59892 - 47 HIS 98 ILE 112 -0.61942 - 48 VAL 99 LYS 111 -0.49067 - 49 SER 100 GLN 110 -0.54874 - 50 ALA 101 LYS 108 -0.30129 - 51 LYS 102 GLY 107 -0.44639 - 52 ASP 103 ASN 105 -0.72678 - 53 LYS 115 SER 117 -0.92247 - 54 LEU 120 GLU 124 -0.43673 - 55 ASN 121 ASP 123 -1.07733 - 56 ASN 121 GLU 124 -0.60728 - 57 GLU 122 GLU 124 -1.46238 - 58 GLU 122 ILE 125 -0.58274 - 59 ASP 123 ILE 125 -1.20308 - 60 ASP 123 GLN 126 -0.55095 - 61 GLU 124 GLN 126 -1.58328 - 62 GLU 124 LYS 127 -0.68451 - 63 ILE 125 LYS 127 -1.42072 - 64 ILE 125 MET 128 -0.40575 - 65 GLN 126 MET 128 -1.14347 - 66 GLN 126 VAL 129 -0.62448 - 67 LYS 127 VAL 129 -1.51527 - 68 LYS 127 ARG 130 -0.47673 - 69 MET 128 ARG 130 -0.74325 - 70 MET 128 ASP 131 -0.40397 - 71 VAL 129 ASP 131 -1.03934 - 72 ARG 130 ALA 132 -0.58492 - 73 ARG 130 GLU 133 -0.30961 - 74 ASP 131 GLU 133 -1.45886 - 75 ASP 131 ALA 134 -0.46024 - 76 ALA 132 ALA 134 -0.92980 - 77 ALA 132 ASN 135 -0.55440 - 78 GLU 133 ASN 135 -1.28025 - 79 ASN 135 GLU 137 -1.41331 - 80 ASN 135 ALA 138 -0.55626 - 81 ALA 136 ALA 138 -1.05029 - 82 ALA 136 ASP 139 -0.50207 - 83 GLU 137 ASP 139 -1.55392 - 84 GLU 137 ARG 140 -0.52649 - 85 ALA 138 ARG 140 -1.15029 - 86 ALA 138 LYS 141 -0.56350 - 87 ASP 139 LYS 141 -1.20625 - 88 ASP 139 PHE 142 -0.46423 - 89 ARG 140 PHE 142 -0.84884 - 90 ARG 140 GLU 143 -0.54546 - 91 LYS 141 GLU 143 -1.61472 - 92 LYS 141 GLU 144 -0.41284 - 93 PHE 142 GLU 144 -0.79299 - 94 PHE 142 LEU 145 -0.35833 - 95 GLU 143 LEU 145 -1.37159 - 96 GLU 143 VAL 146 -0.38472 - 97 GLU 144 VAL 146 -0.75166 - 98 GLU 144 GLN 147 -0.35591 - 99 LEU 145 GLN 147 -1.06764 -100 LEU 145 THR 148 -0.38316 -101 VAL 146 THR 148 -0.70323 -102 VAL 146 ARG 149 -0.43569 -103 GLN 147 ARG 149 -1.16802 -104 GLN 147 ASN 150 -0.42983 -105 THR 148 ASN 150 -0.90289 -106 THR 148 GLN 151 -0.32600 -107 ARG 149 GLN 151 -1.41246 -108 ARG 149 GLY 152 -0.46334 -109 ASN 150 GLY 152 -1.03126 -110 ASN 150 ASP 153 -0.36720 -111 GLN 151 ASP 153 -1.15230 -112 GLN 151 HIS 154 -0.60028 -113 GLY 152 HIS 154 -1.78456 -114 GLY 152 LEU 155 -0.85038 -115 ASP 153 LEU 155 -1.41069 -116 ASP 153 LEU 156 -0.63749 -117 HIS 154 LEU 156 -1.11870 -118 HIS 154 HIS 157 -0.56790 -119 LEU 155 HIS 157 -1.01034 -120 LEU 155 SER 158 -0.46498 -121 LEU 156 SER 158 -0.86410 -122 LEU 156 THR 159 -0.46413 -123 HIS 157 THR 159 -0.92999 -124 SER 158 ARG 160 -0.58510 -125 SER 158 LYS 161 -0.42281 -126 THR 159 LYS 161 -1.41567 -127 THR 159 GLN 162 -0.37186 -128 ARG 160 GLN 162 -0.57640 -129 LYS 161 VAL 163 -1.23697 -130 LYS 161 GLU 164 -0.43606 -131 GLN 162 GLU 164 -0.96024 -132 GLN 162 GLU 165 -0.38223 -133 VAL 163 GLU 165 -1.24751 -134 VAL 163 ALA 166 -0.42046 -135 GLU 164 ALA 166 -1.12863 -136 ALA 166 ASP 168 -0.96957 -137 ALA 166 LYS 169 -0.47464 -138 GLY 167 LYS 169 -0.68206 -139 PRO 171 ASP 173 -1.22194 -140 PRO 171 ASP 174 -0.62854 -141 ALA 172 ASP 174 -1.32218 -142 ALA 172 LYS 175 -0.46591 -143 ASP 173 LYS 175 -0.87951 -144 ASP 173 THR 176 -0.30161 -145 ASP 174 THR 176 -0.85101 -146 ASP 174 ALA 177 -0.34473 -147 LYS 175 ALA 177 -0.92261 -148 LYS 175 ILE 178 -0.43543 -149 THR 176 ILE 178 -1.00202 -150 THR 176 GLU 179 -0.37431 -151 ALA 177 GLU 179 -0.94798 -152 ALA 177 SER 180 -0.47644 -153 ILE 178 SER 180 -1.28967 -154 ILE 178 ALA 181 -0.60367 -155 GLU 179 ALA 181 -1.15944 -156 GLU 179 LEU 182 -0.46317 -157 SER 180 LEU 182 -1.10641 -158 SER 180 THR 183 -0.43836 -159 ALA 181 THR 183 -1.07816 -160 ALA 181 ALA 184 -0.47667 -161 LEU 182 ALA 184 -1.12534 -162 LEU 182 LEU 185 -0.46789 -163 THR 183 LEU 185 -1.08974 -164 THR 183 GLU 186 -0.43462 -165 ALA 184 GLU 186 -1.13173 -166 ALA 184 THR 187 -0.61941 -167 LEU 185 THR 187 -1.44790 -168 LEU 185 ALA 188 -0.62016 -169 GLU 186 ALA 188 -1.17351 -170 GLU 186 LEU 189 -0.38509 -171 THR 187 LEU 189 -1.04336 -172 ALA 188 LYS 190 -0.68655 -173 ASP 193 ALA 195 -0.99926 -174 ASP 193 ALA 196 -0.40710 -175 LYS 194 ALA 196 -1.23124 -176 LYS 194 ILE 197 -0.61463 -177 ALA 195 ILE 197 -1.35056 -178 ALA 195 GLU 198 -0.78321 -179 ALA 196 GLU 198 -1.32602 -180 ALA 196 ALA 199 -0.50885 -181 ILE 197 ALA 199 -0.95547 -182 ILE 197 LYS 200 -0.52568 -183 GLU 198 LYS 200 -1.29052 -184 GLU 198 MET 201 -0.41425 -185 ALA 199 MET 201 -0.86379 -186 ALA 199 GLN 202 -0.38010 -187 LYS 200 GLN 202 -1.37042 -188 LYS 200 GLU 203 -0.49090 -189 MET 201 GLU 203 -1.19970 -190 MET 201 LEU 204 -0.56621 -191 GLN 202 LEU 204 -1.69119 -192 GLN 202 ALA 205 -0.84879 -193 GLU 203 ALA 205 -1.47647 -194 GLU 203 GLN 206 -0.40258 -195 LEU 204 GLN 206 -0.91042 -196 LEU 204 VAL 207 -0.34996 -197 ALA 205 VAL 207 -0.64817 -198 SER 208 LYS 210 -0.93380 -199 SER 208 LEU 211 -0.42032 -200 GLN 209 LEU 211 -0.96806 -201 GLN 209 MET 212 -0.39705 -202 LYS 210 MET 212 -1.24311 -203 LYS 210 GLU 213 -0.53135 -204 LEU 211 GLU 213 -1.35817 -205 LEU 211 ILE 214 -0.75900 -206 MET 212 ILE 214 -1.36523 -207 MET 212 ALA 215 -0.60099 -208 GLU 213 ALA 215 -0.98770 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 171 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 133 - helix 136 161 - helix 172 191 - helix 194 209 - helix 210 216 - roznica 0.369471475765845 1 - roznica 0.369139291726950 1 - roznica 0.368811602795790 1 - roznica 0.368488656312408 1 - roznica 0.368170687798002 1 - roznica 0.367857920428625 1 - roznica 0.367550564555268 1 - roznica 0.367248817296188 1 - roznica 0.366952862191229 1 - roznica 0.366662868931702 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 ASP 94 ILE 96 -162 GLY 95 LYS 115 -163 ILE 96 THR 113 -164 ILE 96 ILE 114 -165 ILE 96 LYS 115 -166 LEU 97 ILE 112 -167 LEU 97 THR 113 -168 HIS 98 LYS 111 -169 HIS 98 ILE 112 -170 HIS 98 THR 113 -171 VAL 99 GLN 110 -172 VAL 99 LYS 111 -173 SER 100 GLU 109 -174 SER 100 GLN 110 -175 ALA 101 LYS 108 -176 ALA 101 GLU 109 -177 LYS 102 LYS 104 -178 LYS 102 SER 106 -179 LYS 102 GLY 107 -180 LYS 102 LYS 108 -181 ASP 103 ASN 105 -182 ASP 103 SER 106 -183 LYS 104 SER 106 -184 ASN 105 GLY 107 -185 ILE 114 ALA 116 -186 LYS 115 SER 117 -187 ALA 116 SER 118 -188 LEU 120 GLU 122 -189 LEU 120 ASP 123 -190 LEU 120 GLU 124 -191 ASN 121 ASP 123 -192 ASN 121 GLU 124 -193 ASN 121 ILE 125 -194 GLU 122 GLU 124 -195 GLU 122 ILE 125 -196 GLU 122 GLN 126 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 174 -301 PRO 171 ASP 173 -302 PRO 171 ASP 174 -303 PRO 171 LYS 175 -304 ALA 172 ASP 174 -305 ALA 172 LYS 175 -306 ASP 173 LYS 175 -307 ASP 173 THR 176 -308 ASP 174 THR 176 -309 ASP 174 ALA 177 -310 LYS 175 ALA 177 -311 LYS 175 ILE 178 -312 THR 176 ILE 178 -313 THR 176 GLU 179 -314 ALA 177 GLU 179 -315 ALA 177 SER 180 -316 ALA 177 ALA 181 -317 ILE 178 SER 180 -318 ILE 178 ALA 181 -319 ILE 178 LEU 182 -320 GLU 179 ALA 181 -321 GLU 179 LEU 182 -322 SER 180 LEU 182 -323 SER 180 THR 183 -324 ALA 181 THR 183 -325 ALA 181 ALA 184 -326 LEU 182 ALA 184 -327 LEU 182 LEU 185 -328 THR 183 LEU 185 -329 THR 183 GLU 186 -330 THR 183 THR 187 -331 ALA 184 GLU 186 -332 ALA 184 THR 187 -333 ALA 184 ALA 188 -334 LEU 185 THR 187 -335 LEU 185 ALA 188 -336 GLU 186 ALA 188 -337 GLU 186 LEU 189 -338 THR 187 LEU 189 -339 THR 187 LYS 190 -340 ALA 188 LYS 190 -341 LEU 189 GLY 191 -342 GLY 191 ASP 193 -343 GLU 192 LYS 194 -344 ASP 193 ALA 195 -345 ASP 193 ALA 196 -346 LYS 194 ALA 196 -347 LYS 194 ILE 197 -348 LYS 194 GLU 198 -349 ALA 195 ILE 197 -350 ALA 195 GLU 198 -351 ALA 195 ALA 199 -352 ALA 196 GLU 198 -353 ALA 196 ALA 199 -354 ALA 196 LYS 200 -355 ILE 197 ALA 199 -356 ILE 197 LYS 200 -357 ILE 197 MET 201 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 MET 201 GLU 203 -365 MET 201 LEU 204 -366 MET 201 ALA 205 -367 GLN 202 LEU 204 -368 GLN 202 ALA 205 -369 GLN 202 GLN 206 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 ALA 205 SER 208 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.070577080147 - VDW energy between peptide-group centers: -392.015052652902 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.45906 - 2 VAL 7 ASN 28 -0.58416 - 3 VAL 7 THR 29 -0.58256 - 4 PRO 9 LYS 27 -0.37028 - 5 LEU 10 ALA 26 -0.40501 - 6 LEU 10 GLN 55 -0.50664 - 7 LEU 10 GLY 56 -0.31176 - 8 SER 11 ILE 25 -0.74926 - 9 SER 11 GLN 55 -0.82606 - 10 LEU 12 THR 23 -0.48821 - 11 LEU 12 LEU 24 -0.42046 - 12 LEU 12 LEU 54 -0.65133 - 13 GLY 13 MET 21 -0.33781 - 14 GLY 13 THR 22 -0.42643 - 15 GLY 13 VAL 53 -0.57104 - 16 ILE 14 MET 21 -0.42997 - 17 GLU 15 GLY 19 -0.47183 - 18 GLU 15 VAL 20 -0.91392 - 19 THR 16 GLY 18 -1.27942 - 20 GLY 19 ARG 60 -0.64459 - 21 VAL 20 LYS 59 -0.42685 - 22 VAL 20 ARG 60 -0.55307 - 23 ALA 26 ASN 28 -0.51953 - 24 PRO 32 ILE 91 -0.36010 - 25 THR 33 ASP 90 -0.46822 - 26 LYS 34 THR 88 -0.32662 - 27 LYS 34 PHE 89 -0.47887 - 28 HIS 35 THR 88 -0.45124 - 29 SER 36 VAL 87 -0.38328 - 30 PHE 39 ARG 219 -0.70912 - 31 SER 40 LEU 220 -0.32969 - 32 THR 41 ARG 80 -0.31048 - 33 THR 41 LEU 220 -0.31834 - 34 GLU 43 ASN 45 -0.77420 - 35 GLU 43 PRO 79 -0.48955 - 36 SER 47 ASP 73 -0.33465 - 37 SER 47 GLY 74 -0.34794 - 38 ALA 48 LEU 72 -0.48646 - 39 VAL 49 THR 223 -0.78015 - 40 SER 50 PHE 70 -0.82823 - 41 ILE 51 GLN 69 -1.06649 - 42 HIS 52 GLY 68 -0.60673 - 43 VAL 53 SER 66 -0.83765 - 44 LEU 54 ASN 64 -0.32817 - 45 LEU 54 LYS 65 -0.53874 - 46 GLN 55 ASN 64 -0.30725 - 47 ARG 60 ALA 62 -0.88667 - 48 ALA 61 ASP 63 -0.92796 - 49 ILE 85 ALA 101 -0.42534 - 50 GLU 86 ALA 101 -0.33168 - 51 PHE 89 HIS 98 -0.40267 - 52 ASP 90 LEU 97 -0.59708 - 53 ILE 91 GLY 95 -0.43239 - 54 ILE 91 ILE 96 -0.45146 - 55 ASP 92 ASP 94 -0.78985 - 56 GLY 95 LYS 115 -0.31564 - 57 ILE 96 ILE 114 -0.35039 - 58 LEU 97 THR 113 -0.59775 - 59 HIS 98 ILE 112 -0.61991 - 60 VAL 99 LYS 111 -0.49352 - 61 SER 100 GLU 109 -0.35891 - 62 SER 100 GLN 110 -0.54122 - 63 LYS 102 GLY 107 -0.44508 - 64 ASP 103 ASN 105 -0.72836 - 65 LYS 115 SER 117 -0.92903 - 66 LEU 120 GLU 124 -0.43258 - 67 ASN 121 ASP 123 -1.06696 - 68 ASN 121 GLU 124 -0.58602 - 69 GLU 122 GLU 124 -1.40220 - 70 GLU 122 ILE 125 -0.58034 - 71 ASP 123 ILE 125 -1.24916 - 72 ASP 123 GLN 126 -0.56622 - 73 GLU 124 GLN 126 -1.60961 - 74 GLU 124 LYS 127 -0.68554 - 75 ILE 125 LYS 127 -1.37931 - 76 ILE 125 MET 128 -0.40119 - 77 GLN 126 MET 128 -1.12750 - 78 GLN 126 VAL 129 -0.61629 - 79 LYS 127 VAL 129 -1.51417 - 80 LYS 127 ARG 130 -0.47952 - 81 MET 128 ARG 130 -0.75264 - 82 MET 128 ASP 131 -0.40734 - 83 VAL 129 ASP 131 -1.03338 - 84 ARG 130 ALA 132 -0.60495 - 85 ARG 130 GLU 133 -0.31920 - 86 ASP 131 GLU 133 -1.47124 - 87 ASP 131 ALA 134 -0.46146 - 88 ALA 132 ALA 134 -0.92811 - 89 ALA 132 ASN 135 -0.53518 - 90 GLU 133 ASN 135 -1.21645 - 91 ASN 135 GLU 137 -1.44561 - 92 ASN 135 ALA 138 -0.56669 - 93 ALA 136 ALA 138 -1.04286 - 94 ALA 136 ASP 139 -0.49476 - 95 GLU 137 ASP 139 -1.49646 - 96 GLU 137 ARG 140 -0.51084 - 97 ALA 138 ARG 140 -1.13731 - 98 ALA 138 LYS 141 -0.55644 - 99 ASP 139 LYS 141 -1.21068 -100 ASP 139 PHE 142 -0.48008 -101 ARG 140 PHE 142 -0.87313 -102 ARG 140 GLU 143 -0.55807 -103 LYS 141 GLU 143 -1.64135 -104 LYS 141 GLU 144 -0.41255 -105 PHE 142 GLU 144 -0.78341 -106 PHE 142 LEU 145 -0.35407 -107 GLU 143 LEU 145 -1.33844 -108 GLU 143 VAL 146 -0.37802 -109 GLU 144 VAL 146 -0.75950 -110 GLU 144 GLN 147 -0.35618 -111 LEU 145 GLN 147 -1.06908 -112 LEU 145 THR 148 -0.39082 -113 VAL 146 THR 148 -0.71463 -114 VAL 146 ARG 149 -0.43923 -115 GLN 147 ARG 149 -1.17570 -116 GLN 147 ASN 150 -0.42668 -117 THR 148 ASN 150 -0.89428 -118 THR 148 GLN 151 -0.32250 -119 ARG 149 GLN 151 -1.37521 -120 ARG 149 GLY 152 -0.45663 -121 ASN 150 GLY 152 -1.04517 -122 ASN 150 ASP 153 -0.37376 -123 GLN 151 ASP 153 -1.17471 -124 GLN 151 HIS 154 -0.60675 -125 GLY 152 HIS 154 -1.78291 -126 GLY 152 LEU 155 -0.85152 -127 ASP 153 LEU 155 -1.41813 -128 ASP 153 LEU 156 -0.63601 -129 HIS 154 LEU 156 -1.11962 -130 HIS 154 HIS 157 -0.56920 -131 LEU 155 HIS 157 -1.01957 -132 LEU 155 SER 158 -0.46770 -133 LEU 156 SER 158 -0.86512 -134 LEU 156 THR 159 -0.46132 -135 HIS 157 THR 159 -0.93277 -136 SER 158 ARG 160 -0.60050 -137 SER 158 LYS 161 -0.43187 -138 THR 159 LYS 161 -1.42281 -139 THR 159 GLN 162 -0.37449 -140 ARG 160 GLN 162 -0.58140 -141 LYS 161 VAL 163 -1.20120 -142 LYS 161 GLU 164 -0.43390 -143 GLN 162 GLU 164 -0.97863 -144 GLN 162 GLU 165 -0.38874 -145 VAL 163 GLU 165 -1.25953 -146 VAL 163 ALA 166 -0.42157 -147 GLU 164 ALA 166 -1.10413 -148 ALA 166 ASP 168 -0.95502 -149 ALA 166 LYS 169 -0.47304 -150 GLY 167 LYS 169 -0.68307 -151 PRO 171 ASP 173 -1.22370 -152 PRO 171 ASP 174 -0.63172 -153 ALA 172 ASP 174 -1.33416 -154 ALA 172 LYS 175 -0.46802 -155 ASP 173 LYS 175 -0.87860 -156 ASP 173 THR 176 -0.30323 -157 ASP 174 THR 176 -0.85669 -158 ASP 174 ALA 177 -0.34665 -159 LYS 175 ALA 177 -0.92977 -160 LYS 175 ILE 178 -0.43675 -161 THR 176 ILE 178 -1.00233 -162 THR 176 GLU 179 -0.37482 -163 ALA 177 GLU 179 -0.94995 -164 ALA 177 SER 180 -0.47345 -165 ILE 178 SER 180 -1.28132 -166 ILE 178 ALA 181 -0.60376 -167 GLU 179 ALA 181 -1.16699 -168 GLU 179 LEU 182 -0.46414 -169 SER 180 LEU 182 -1.09764 -170 SER 180 THR 183 -0.43815 -171 ALA 181 THR 183 -1.07963 -172 ALA 181 ALA 184 -0.47756 -173 LEU 182 ALA 184 -1.12547 -174 LEU 182 LEU 185 -0.46589 -175 THR 183 LEU 185 -1.08185 -176 THR 183 GLU 186 -0.43440 -177 ALA 184 GLU 186 -1.14091 -178 ALA 184 THR 187 -0.62372 -179 LEU 185 THR 187 -1.45678 -180 LEU 185 ALA 188 -0.62771 -181 GLU 186 ALA 188 -1.18531 -182 GLU 186 LEU 189 -0.38636 -183 THR 187 LEU 189 -1.03860 -184 ALA 188 LYS 190 -0.68375 -185 ASP 193 ALA 195 -0.99701 -186 ASP 193 ALA 196 -0.40952 -187 LYS 194 ALA 196 -1.24778 -188 LYS 194 ILE 197 -0.61643 -189 ALA 195 ILE 197 -1.34340 -190 ALA 195 GLU 198 -0.77917 -191 ALA 196 GLU 198 -1.31360 -192 ALA 196 ALA 199 -0.51219 -193 ILE 197 ALA 199 -0.96558 -194 ILE 197 LYS 200 -0.53144 -195 GLU 198 LYS 200 -1.29445 -196 GLU 198 MET 201 -0.41578 -197 ALA 199 MET 201 -0.86053 -198 ALA 199 GLN 202 -0.37801 -199 LYS 200 GLN 202 -1.35856 -200 LYS 200 GLU 203 -0.48846 -201 MET 201 GLU 203 -1.20277 -202 MET 201 LEU 204 -0.56599 -203 GLN 202 LEU 204 -1.69469 -204 GLN 202 ALA 205 -0.84892 -205 GLU 203 ALA 205 -1.46633 -206 GLU 203 GLN 206 -0.40338 -207 LEU 204 GLN 206 -0.91603 -208 LEU 204 VAL 207 -0.34937 -209 ALA 205 VAL 207 -0.64705 -210 SER 208 LYS 210 -0.93416 -211 SER 208 LEU 211 -0.42516 -212 GLN 209 LEU 211 -0.97566 -213 GLN 209 MET 212 -0.40023 -214 LYS 210 MET 212 -1.25330 -215 LYS 210 GLU 213 -0.53184 -216 LEU 211 GLU 213 -1.34799 -217 LEU 211 ILE 214 -0.75835 -218 MET 212 ILE 214 -1.37248 -219 MET 212 ALA 215 -0.59772 -220 GLU 213 ALA 215 -0.98673 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.45906 - 2 VAL 7 ASN 28 -0.58416 - 3 PRO 9 LYS 27 -0.37028 - 4 LEU 10 ALA 26 -0.40501 - 5 LEU 10 GLY 56 -0.31176 - 6 SER 11 ILE 25 -0.74926 - 7 SER 11 GLN 55 -0.82606 - 8 LEU 12 THR 23 -0.48821 - 9 LEU 12 LEU 54 -0.65133 - 10 GLY 13 THR 22 -0.42643 - 11 GLY 13 VAL 53 -0.57104 - 12 ILE 14 MET 21 -0.42997 - 13 GLU 15 VAL 20 -0.91392 - 14 THR 16 GLY 18 -1.27942 - 15 GLY 19 ARG 60 -0.64459 - 16 VAL 20 LYS 59 -0.42685 - 17 ALA 26 ASN 28 -0.51953 - 18 PRO 32 ILE 91 -0.36010 - 19 THR 33 ASP 90 -0.46822 - 20 LYS 34 PHE 89 -0.47887 - 21 HIS 35 THR 88 -0.45124 - 22 SER 36 VAL 87 -0.38328 - 23 PHE 39 ARG 219 -0.70912 - 24 SER 40 LEU 220 -0.32969 - 25 THR 41 ARG 80 -0.31048 - 26 GLU 43 ASN 45 -0.77420 - 27 GLU 43 PRO 79 -0.48955 - 28 SER 47 GLY 74 -0.34794 - 29 ALA 48 LEU 72 -0.48646 - 30 VAL 49 THR 223 -0.78015 - 31 SER 50 PHE 70 -0.82823 - 32 ILE 51 GLN 69 -1.06649 - 33 HIS 52 GLY 68 -0.60673 - 34 VAL 53 SER 66 -0.83765 - 35 LEU 54 LYS 65 -0.53874 - 36 GLN 55 ASN 64 -0.30725 - 37 ARG 60 ALA 62 -0.88667 - 38 ALA 61 ASP 63 -0.92796 - 39 ILE 85 ALA 101 -0.42534 - 40 PHE 89 HIS 98 -0.40267 - 41 ASP 90 LEU 97 -0.59708 - 42 ILE 91 ILE 96 -0.45146 - 43 ASP 92 ASP 94 -0.78985 - 44 GLY 95 LYS 115 -0.31564 - 45 ILE 96 ILE 114 -0.35039 - 46 LEU 97 THR 113 -0.59775 - 47 HIS 98 ILE 112 -0.61991 - 48 VAL 99 LYS 111 -0.49352 - 49 SER 100 GLN 110 -0.54122 - 50 LYS 102 GLY 107 -0.44508 - 51 ASP 103 ASN 105 -0.72836 - 52 LYS 115 SER 117 -0.92903 - 53 LEU 120 GLU 124 -0.43258 - 54 ASN 121 ASP 123 -1.06696 - 55 ASN 121 GLU 124 -0.58602 - 56 GLU 122 GLU 124 -1.40220 - 57 GLU 122 ILE 125 -0.58034 - 58 ASP 123 ILE 125 -1.24916 - 59 ASP 123 GLN 126 -0.56622 - 60 GLU 124 GLN 126 -1.60961 - 61 GLU 124 LYS 127 -0.68554 - 62 ILE 125 LYS 127 -1.37931 - 63 ILE 125 MET 128 -0.40119 - 64 GLN 126 MET 128 -1.12750 - 65 GLN 126 VAL 129 -0.61629 - 66 LYS 127 VAL 129 -1.51417 - 67 LYS 127 ARG 130 -0.47952 - 68 MET 128 ARG 130 -0.75264 - 69 MET 128 ASP 131 -0.40734 - 70 VAL 129 ASP 131 -1.03338 - 71 ARG 130 ALA 132 -0.60495 - 72 ARG 130 GLU 133 -0.31920 - 73 ASP 131 GLU 133 -1.47124 - 74 ASP 131 ALA 134 -0.46146 - 75 ALA 132 ALA 134 -0.92811 - 76 ALA 132 ASN 135 -0.53518 - 77 GLU 133 ASN 135 -1.21645 - 78 ASN 135 GLU 137 -1.44561 - 79 ASN 135 ALA 138 -0.56669 - 80 ALA 136 ALA 138 -1.04286 - 81 ALA 136 ASP 139 -0.49476 - 82 GLU 137 ASP 139 -1.49646 - 83 GLU 137 ARG 140 -0.51084 - 84 ALA 138 ARG 140 -1.13731 - 85 ALA 138 LYS 141 -0.55644 - 86 ASP 139 LYS 141 -1.21068 - 87 ASP 139 PHE 142 -0.48008 - 88 ARG 140 PHE 142 -0.87313 - 89 ARG 140 GLU 143 -0.55807 - 90 LYS 141 GLU 143 -1.64135 - 91 LYS 141 GLU 144 -0.41255 - 92 PHE 142 GLU 144 -0.78341 - 93 PHE 142 LEU 145 -0.35407 - 94 GLU 143 LEU 145 -1.33844 - 95 GLU 143 VAL 146 -0.37802 - 96 GLU 144 VAL 146 -0.75950 - 97 GLU 144 GLN 147 -0.35618 - 98 LEU 145 GLN 147 -1.06908 - 99 LEU 145 THR 148 -0.39082 -100 VAL 146 THR 148 -0.71463 -101 VAL 146 ARG 149 -0.43923 -102 GLN 147 ARG 149 -1.17570 -103 GLN 147 ASN 150 -0.42668 -104 THR 148 ASN 150 -0.89428 -105 THR 148 GLN 151 -0.32250 -106 ARG 149 GLN 151 -1.37521 -107 ARG 149 GLY 152 -0.45663 -108 ASN 150 GLY 152 -1.04517 -109 ASN 150 ASP 153 -0.37376 -110 GLN 151 ASP 153 -1.17471 -111 GLN 151 HIS 154 -0.60675 -112 GLY 152 HIS 154 -1.78291 -113 GLY 152 LEU 155 -0.85152 -114 ASP 153 LEU 155 -1.41813 -115 ASP 153 LEU 156 -0.63601 -116 HIS 154 LEU 156 -1.11962 -117 HIS 154 HIS 157 -0.56920 -118 LEU 155 HIS 157 -1.01957 -119 LEU 155 SER 158 -0.46770 -120 LEU 156 SER 158 -0.86512 -121 LEU 156 THR 159 -0.46132 -122 HIS 157 THR 159 -0.93277 -123 SER 158 ARG 160 -0.60050 -124 SER 158 LYS 161 -0.43187 -125 THR 159 LYS 161 -1.42281 -126 THR 159 GLN 162 -0.37449 -127 ARG 160 GLN 162 -0.58140 -128 LYS 161 VAL 163 -1.20120 -129 LYS 161 GLU 164 -0.43390 -130 GLN 162 GLU 164 -0.97863 -131 GLN 162 GLU 165 -0.38874 -132 VAL 163 GLU 165 -1.25953 -133 VAL 163 ALA 166 -0.42157 -134 GLU 164 ALA 166 -1.10413 -135 ALA 166 ASP 168 -0.95502 -136 ALA 166 LYS 169 -0.47304 -137 GLY 167 LYS 169 -0.68307 -138 PRO 171 ASP 173 -1.22370 -139 PRO 171 ASP 174 -0.63172 -140 ALA 172 ASP 174 -1.33416 -141 ALA 172 LYS 175 -0.46802 -142 ASP 173 LYS 175 -0.87860 -143 ASP 173 THR 176 -0.30323 -144 ASP 174 THR 176 -0.85669 -145 ASP 174 ALA 177 -0.34665 -146 LYS 175 ALA 177 -0.92977 -147 LYS 175 ILE 178 -0.43675 -148 THR 176 ILE 178 -1.00233 -149 THR 176 GLU 179 -0.37482 -150 ALA 177 GLU 179 -0.94995 -151 ALA 177 SER 180 -0.47345 -152 ILE 178 SER 180 -1.28132 -153 ILE 178 ALA 181 -0.60376 -154 GLU 179 ALA 181 -1.16699 -155 GLU 179 LEU 182 -0.46414 -156 SER 180 LEU 182 -1.09764 -157 SER 180 THR 183 -0.43815 -158 ALA 181 THR 183 -1.07963 -159 ALA 181 ALA 184 -0.47756 -160 LEU 182 ALA 184 -1.12547 -161 LEU 182 LEU 185 -0.46589 -162 THR 183 LEU 185 -1.08185 -163 THR 183 GLU 186 -0.43440 -164 ALA 184 GLU 186 -1.14091 -165 ALA 184 THR 187 -0.62372 -166 LEU 185 THR 187 -1.45678 -167 LEU 185 ALA 188 -0.62771 -168 GLU 186 ALA 188 -1.18531 -169 GLU 186 LEU 189 -0.38636 -170 THR 187 LEU 189 -1.03860 -171 ALA 188 LYS 190 -0.68375 -172 ASP 193 ALA 195 -0.99701 -173 ASP 193 ALA 196 -0.40952 -174 LYS 194 ALA 196 -1.24778 -175 LYS 194 ILE 197 -0.61643 -176 ALA 195 ILE 197 -1.34340 -177 ALA 195 GLU 198 -0.77917 -178 ALA 196 GLU 198 -1.31360 -179 ALA 196 ALA 199 -0.51219 -180 ILE 197 ALA 199 -0.96558 -181 ILE 197 LYS 200 -0.53144 -182 GLU 198 LYS 200 -1.29445 -183 GLU 198 MET 201 -0.41578 -184 ALA 199 MET 201 -0.86053 -185 ALA 199 GLN 202 -0.37801 -186 LYS 200 GLN 202 -1.35856 -187 LYS 200 GLU 203 -0.48846 -188 MET 201 GLU 203 -1.20277 -189 MET 201 LEU 204 -0.56599 -190 GLN 202 LEU 204 -1.69469 -191 GLN 202 ALA 205 -0.84892 -192 GLU 203 ALA 205 -1.46633 -193 GLU 203 GLN 206 -0.40338 -194 LEU 204 GLN 206 -0.91603 -195 LEU 204 VAL 207 -0.34937 -196 ALA 205 VAL 207 -0.64705 -197 SER 208 LYS 210 -0.93416 -198 SER 208 LEU 211 -0.42516 -199 GLN 209 LEU 211 -0.97566 -200 GLN 209 MET 212 -0.40023 -201 LYS 210 MET 212 -1.25330 -202 LYS 210 GLU 213 -0.53184 -203 LEU 211 GLU 213 -1.34799 -204 LEU 211 ILE 214 -0.75835 -205 MET 212 ILE 214 -1.37248 -206 MET 212 ALA 215 -0.59772 -207 GLU 213 ALA 215 -0.98673 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 171 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 133 - helix 136 161 - helix 172 191 - helix 194 209 - helix 210 216 - roznica 0.366379053946607 1 - roznica 0.366101497755658 1 - roznica 0.365830327715117 1 - roznica 0.365565657194791 1 - roznica 0.365307585777562 1 - roznica 0.365056199573357 1 - roznica 0.364811571623060 1 - roznica 0.364573762414948 1 - roznica 0.364342820483197 1 - roznica 0.364118783106557 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 ASP 94 ILE 96 -162 GLY 95 LYS 115 -163 ILE 96 THR 113 -164 ILE 96 ILE 114 -165 ILE 96 LYS 115 -166 LEU 97 ILE 112 -167 LEU 97 THR 113 -168 HIS 98 LYS 111 -169 HIS 98 ILE 112 -170 HIS 98 THR 113 -171 VAL 99 GLN 110 -172 VAL 99 LYS 111 -173 SER 100 GLU 109 -174 SER 100 GLN 110 -175 ALA 101 LYS 108 -176 ALA 101 GLU 109 -177 LYS 102 LYS 104 -178 LYS 102 SER 106 -179 LYS 102 GLY 107 -180 LYS 102 LYS 108 -181 ASP 103 ASN 105 -182 ASP 103 SER 106 -183 LYS 104 SER 106 -184 ASN 105 GLY 107 -185 ILE 114 ALA 116 -186 LYS 115 SER 117 -187 ALA 116 SER 118 -188 LEU 120 GLU 122 -189 LEU 120 ASP 123 -190 LEU 120 GLU 124 -191 ASN 121 ASP 123 -192 ASN 121 GLU 124 -193 ASN 121 ILE 125 -194 GLU 122 GLU 124 -195 GLU 122 ILE 125 -196 GLU 122 GLN 126 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 174 -300 PRO 171 ASP 173 -301 PRO 171 ASP 174 -302 PRO 171 LYS 175 -303 ALA 172 ASP 174 -304 ALA 172 LYS 175 -305 ASP 173 LYS 175 -306 ASP 173 THR 176 -307 ASP 174 THR 176 -308 ASP 174 ALA 177 -309 LYS 175 ALA 177 -310 LYS 175 ILE 178 -311 THR 176 ILE 178 -312 THR 176 GLU 179 -313 ALA 177 GLU 179 -314 ALA 177 SER 180 -315 ALA 177 ALA 181 -316 ILE 178 SER 180 -317 ILE 178 ALA 181 -318 ILE 178 LEU 182 -319 GLU 179 ALA 181 -320 GLU 179 LEU 182 -321 SER 180 LEU 182 -322 SER 180 THR 183 -323 ALA 181 THR 183 -324 ALA 181 ALA 184 -325 LEU 182 ALA 184 -326 LEU 182 LEU 185 -327 THR 183 LEU 185 -328 THR 183 GLU 186 -329 THR 183 THR 187 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ALA 196 LYS 200 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 ILE 197 MET 201 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLN 202 GLN 206 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.988695238443 - VDW energy between peptide-group centers: -392.232954280826 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.45140 - 2 VAL 7 ASN 28 -0.58386 - 3 VAL 7 THR 29 -0.57772 - 4 PRO 9 LYS 27 -0.37010 - 5 LEU 10 ALA 26 -0.40120 - 6 LEU 10 GLN 55 -0.50481 - 7 LEU 10 GLY 56 -0.31239 - 8 SER 11 ILE 25 -0.75175 - 9 SER 11 GLN 55 -0.82278 - 10 LEU 12 THR 23 -0.48838 - 11 LEU 12 LEU 24 -0.42153 - 12 LEU 12 LEU 54 -0.64730 - 13 GLY 13 MET 21 -0.33787 - 14 GLY 13 THR 22 -0.42833 - 15 GLY 13 VAL 53 -0.57466 - 16 ILE 14 MET 21 -0.43155 - 17 GLU 15 GLY 19 -0.47013 - 18 GLU 15 VAL 20 -0.92746 - 19 THR 16 GLY 18 -1.26469 - 20 GLY 19 ARG 60 -0.64050 - 21 VAL 20 LYS 59 -0.42238 - 22 VAL 20 ARG 60 -0.54930 - 23 ALA 26 ASN 28 -0.51738 - 24 PRO 32 ILE 91 -0.35915 - 25 THR 33 ASP 90 -0.46753 - 26 LYS 34 THR 88 -0.32710 - 27 LYS 34 PHE 89 -0.48422 - 28 HIS 35 THR 88 -0.45248 - 29 SER 36 VAL 87 -0.37977 - 30 PHE 39 ARG 219 -0.69938 - 31 SER 40 LEU 220 -0.33155 - 32 THR 41 ARG 80 -0.31122 - 33 THR 41 LEU 220 -0.31483 - 34 GLU 43 ASN 45 -0.78432 - 35 GLU 43 PRO 79 -0.46839 - 36 SER 47 ASP 73 -0.33606 - 37 SER 47 GLY 74 -0.34397 - 38 ALA 48 LEU 72 -0.48909 - 39 VAL 49 THR 223 -0.77215 - 40 SER 50 PHE 70 -0.83781 - 41 ILE 51 GLN 69 -1.07140 - 42 HIS 52 GLY 68 -0.60159 - 43 VAL 53 SER 66 -0.83447 - 44 LEU 54 ASN 64 -0.32903 - 45 LEU 54 LYS 65 -0.53723 - 46 GLN 55 ASN 64 -0.30688 - 47 ARG 60 ALA 62 -0.88073 - 48 ALA 61 ASP 63 -0.92965 - 49 ILE 85 ALA 101 -0.42380 - 50 GLU 86 ALA 101 -0.33086 - 51 PHE 89 HIS 98 -0.40003 - 52 ASP 90 LEU 97 -0.59715 - 53 ILE 91 GLY 95 -0.43121 - 54 ILE 91 ILE 96 -0.45113 - 55 ASP 92 ASP 94 -0.78463 - 56 GLY 95 LYS 115 -0.31875 - 57 ILE 96 ILE 114 -0.35150 - 58 LEU 97 THR 113 -0.59697 - 59 HIS 98 ILE 112 -0.62086 - 60 VAL 99 LYS 111 -0.49607 - 61 SER 100 GLU 109 -0.35559 - 62 SER 100 GLN 110 -0.53573 - 63 LYS 102 GLY 107 -0.44252 - 64 ASP 103 ASN 105 -0.72904 - 65 LYS 115 SER 117 -0.93670 - 66 LEU 120 GLU 124 -0.42927 - 67 ASN 121 ASP 123 -1.05703 - 68 ASN 121 GLU 124 -0.57013 - 69 GLU 122 GLU 124 -1.35669 - 70 GLU 122 ILE 125 -0.57972 - 71 ASP 123 ILE 125 -1.28854 - 72 ASP 123 GLN 126 -0.57964 - 73 GLU 124 GLN 126 -1.63097 - 74 GLU 124 LYS 127 -0.68794 - 75 ILE 125 LYS 127 -1.34373 - 76 ILE 125 MET 128 -0.39709 - 77 GLN 126 MET 128 -1.11681 - 78 GLN 126 VAL 129 -0.60789 - 79 LYS 127 VAL 129 -1.49849 - 80 LYS 127 ARG 130 -0.48027 - 81 MET 128 ARG 130 -0.76014 - 82 MET 128 ASP 131 -0.41112 - 83 VAL 129 ASP 131 -1.03090 - 84 ARG 130 ALA 132 -0.62365 - 85 ARG 130 GLU 133 -0.32718 - 86 ASP 131 GLU 133 -1.46946 - 87 ASP 131 ALA 134 -0.46090 - 88 ALA 132 ALA 134 -0.92223 - 89 ALA 132 ASN 135 -0.51998 - 90 GLU 133 ASN 135 -1.17267 - 91 ASN 135 GLU 137 -1.46505 - 92 ASN 135 ALA 138 -0.57386 - 93 ALA 136 ALA 138 -1.03838 - 94 ALA 136 ASP 139 -0.48843 - 95 GLU 137 ASP 139 -1.45218 - 96 GLU 137 ARG 140 -0.49812 - 97 ALA 138 ARG 140 -1.12687 - 98 ALA 138 LYS 141 -0.55091 - 99 ASP 139 LYS 141 -1.21654 -100 ASP 139 PHE 142 -0.49482 -101 ARG 140 PHE 142 -0.89654 -102 ARG 140 GLU 143 -0.56908 -103 LYS 141 GLU 143 -1.65495 -104 LYS 141 GLU 144 -0.41179 -105 PHE 142 GLU 144 -0.77748 -106 PHE 142 LEU 145 -0.35008 -107 GLU 143 LEU 145 -1.30840 -108 GLU 143 VAL 146 -0.37253 -109 GLU 144 VAL 146 -0.76743 -110 GLU 144 GLN 147 -0.35654 -111 LEU 145 GLN 147 -1.07234 -112 LEU 145 THR 148 -0.39894 -113 VAL 146 THR 148 -0.72709 -114 VAL 146 ARG 149 -0.44292 -115 GLN 147 ARG 149 -1.18226 -116 GLN 147 ASN 150 -0.42329 -117 THR 148 ASN 150 -0.88260 -118 THR 148 GLN 151 -0.31874 -119 ARG 149 GLN 151 -1.34120 -120 ARG 149 GLY 152 -0.45021 -121 ASN 150 GLY 152 -1.05492 -122 ASN 150 ASP 153 -0.37985 -123 GLN 151 ASP 153 -1.19387 -124 GLN 151 HIS 154 -0.61270 -125 GLY 152 HIS 154 -1.78713 -126 GLY 152 LEU 155 -0.85328 -127 ASP 153 LEU 155 -1.42276 -128 ASP 153 LEU 156 -0.63455 -129 HIS 154 LEU 156 -1.12277 -130 HIS 154 HIS 157 -0.57051 -131 LEU 155 HIS 157 -1.02888 -132 LEU 155 SER 158 -0.47044 -133 LEU 156 SER 158 -0.86634 -134 LEU 156 THR 159 -0.45944 -135 HIS 157 THR 159 -0.93566 -136 SER 158 ARG 160 -0.61361 -137 SER 158 LYS 161 -0.43836 -138 THR 159 LYS 161 -1.42232 -139 THR 159 GLN 162 -0.37645 -140 ARG 160 GLN 162 -0.58679 -141 LYS 161 VAL 163 -1.17731 -142 LYS 161 GLU 164 -0.43365 -143 GLN 162 GLU 164 -0.99469 -144 GLN 162 GLU 165 -0.39463 -145 VAL 163 GLU 165 -1.27025 -146 VAL 163 ALA 166 -0.42328 -147 GLU 164 ALA 166 -1.08398 -148 ALA 166 ASP 168 -0.93913 -149 ALA 166 LYS 169 -0.47108 -150 GLY 167 LYS 169 -0.68442 -151 PRO 171 ASP 173 -1.22302 -152 PRO 171 ASP 174 -0.63444 -153 ALA 172 ASP 174 -1.34037 -154 ALA 172 LYS 175 -0.46986 -155 ASP 173 LYS 175 -0.87908 -156 ASP 173 THR 176 -0.30424 -157 ASP 174 THR 176 -0.85970 -158 ASP 174 ALA 177 -0.34819 -159 LYS 175 ALA 177 -0.93794 -160 LYS 175 ILE 178 -0.43784 -161 THR 176 ILE 178 -1.00260 -162 THR 176 GLU 179 -0.37594 -163 ALA 177 GLU 179 -0.95465 -164 ALA 177 SER 180 -0.47211 -165 ILE 178 SER 180 -1.27479 -166 ILE 178 ALA 181 -0.60354 -167 GLU 179 ALA 181 -1.17048 -168 GLU 179 LEU 182 -0.46396 -169 SER 180 LEU 182 -1.08670 -170 SER 180 THR 183 -0.43775 -171 ALA 181 THR 183 -1.08319 -172 ALA 181 ALA 184 -0.47905 -173 LEU 182 ALA 184 -1.12749 -174 LEU 182 LEU 185 -0.46427 -175 THR 183 LEU 185 -1.07420 -176 THR 183 GLU 186 -0.43442 -177 ALA 184 GLU 186 -1.15044 -178 ALA 184 THR 187 -0.62759 -179 LEU 185 THR 187 -1.46575 -180 LEU 185 ALA 188 -0.63582 -181 GLU 186 ALA 188 -1.19655 -182 GLU 186 LEU 189 -0.38730 -183 THR 187 LEU 189 -1.03584 -184 ALA 188 LYS 190 -0.68063 -185 ASP 193 ALA 195 -0.99574 -186 ASP 193 ALA 196 -0.41137 -187 LYS 194 ALA 196 -1.25960 -188 LYS 194 ILE 197 -0.61758 -189 ALA 195 ILE 197 -1.33613 -190 ALA 195 GLU 198 -0.77677 -191 ALA 196 GLU 198 -1.30734 -192 ALA 196 ALA 199 -0.51657 -193 ILE 197 ALA 199 -0.97517 -194 ILE 197 LYS 200 -0.53600 -195 GLU 198 LYS 200 -1.29486 -196 GLU 198 MET 201 -0.41672 -197 ALA 199 MET 201 -0.85767 -198 ALA 199 GLN 202 -0.37652 -199 LYS 200 GLN 202 -1.35417 -200 LYS 200 GLU 203 -0.48723 -201 MET 201 GLU 203 -1.20445 -202 MET 201 LEU 204 -0.56588 -203 GLN 202 LEU 204 -1.69294 -204 GLN 202 ALA 205 -0.84704 -205 GLU 203 ALA 205 -1.45292 -206 GLU 203 GLN 206 -0.40373 -207 LEU 204 GLN 206 -0.91881 -208 LEU 204 VAL 207 -0.34876 -209 ALA 205 VAL 207 -0.64587 -210 SER 208 LYS 210 -0.93902 -211 SER 208 LEU 211 -0.43076 -212 GLN 209 LEU 211 -0.98045 -213 GLN 209 MET 212 -0.40312 -214 LYS 210 MET 212 -1.26328 -215 LYS 210 GLU 213 -0.53192 -216 LEU 211 GLU 213 -1.33874 -217 LEU 211 ILE 214 -0.75842 -218 MET 212 ILE 214 -1.37879 -219 MET 212 ALA 215 -0.59444 -220 GLU 213 ALA 215 -0.98586 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.45140 - 2 VAL 7 ASN 28 -0.58386 - 3 PRO 9 LYS 27 -0.37010 - 4 LEU 10 ALA 26 -0.40120 - 5 LEU 10 GLY 56 -0.31239 - 6 SER 11 ILE 25 -0.75175 - 7 SER 11 GLN 55 -0.82278 - 8 LEU 12 THR 23 -0.48838 - 9 LEU 12 LEU 54 -0.64730 - 10 GLY 13 THR 22 -0.42833 - 11 GLY 13 VAL 53 -0.57466 - 12 ILE 14 MET 21 -0.43155 - 13 GLU 15 VAL 20 -0.92746 - 14 THR 16 GLY 18 -1.26469 - 15 GLY 19 ARG 60 -0.64050 - 16 VAL 20 LYS 59 -0.42238 - 17 ALA 26 ASN 28 -0.51738 - 18 PRO 32 ILE 91 -0.35915 - 19 THR 33 ASP 90 -0.46753 - 20 LYS 34 PHE 89 -0.48422 - 21 HIS 35 THR 88 -0.45248 - 22 SER 36 VAL 87 -0.37977 - 23 PHE 39 ARG 219 -0.69938 - 24 SER 40 LEU 220 -0.33155 - 25 THR 41 ARG 80 -0.31122 - 26 GLU 43 ASN 45 -0.78432 - 27 GLU 43 PRO 79 -0.46839 - 28 SER 47 GLY 74 -0.34397 - 29 ALA 48 LEU 72 -0.48909 - 30 VAL 49 THR 223 -0.77215 - 31 SER 50 PHE 70 -0.83781 - 32 ILE 51 GLN 69 -1.07140 - 33 HIS 52 GLY 68 -0.60159 - 34 VAL 53 SER 66 -0.83447 - 35 LEU 54 LYS 65 -0.53723 - 36 GLN 55 ASN 64 -0.30688 - 37 ARG 60 ALA 62 -0.88073 - 38 ALA 61 ASP 63 -0.92965 - 39 ILE 85 ALA 101 -0.42380 - 40 PHE 89 HIS 98 -0.40003 - 41 ASP 90 LEU 97 -0.59715 - 42 ILE 91 ILE 96 -0.45113 - 43 ASP 92 ASP 94 -0.78463 - 44 GLY 95 LYS 115 -0.31875 - 45 ILE 96 ILE 114 -0.35150 - 46 LEU 97 THR 113 -0.59697 - 47 HIS 98 ILE 112 -0.62086 - 48 VAL 99 LYS 111 -0.49607 - 49 SER 100 GLN 110 -0.53573 - 50 LYS 102 GLY 107 -0.44252 - 51 ASP 103 ASN 105 -0.72904 - 52 LYS 115 SER 117 -0.93670 - 53 LEU 120 GLU 124 -0.42927 - 54 ASN 121 ASP 123 -1.05703 - 55 ASN 121 GLU 124 -0.57013 - 56 GLU 122 GLU 124 -1.35669 - 57 GLU 122 ILE 125 -0.57972 - 58 ASP 123 ILE 125 -1.28854 - 59 ASP 123 GLN 126 -0.57964 - 60 GLU 124 GLN 126 -1.63097 - 61 GLU 124 LYS 127 -0.68794 - 62 ILE 125 LYS 127 -1.34373 - 63 ILE 125 MET 128 -0.39709 - 64 GLN 126 MET 128 -1.11681 - 65 GLN 126 VAL 129 -0.60789 - 66 LYS 127 VAL 129 -1.49849 - 67 LYS 127 ARG 130 -0.48027 - 68 MET 128 ARG 130 -0.76014 - 69 MET 128 ASP 131 -0.41112 - 70 VAL 129 ASP 131 -1.03090 - 71 ARG 130 ALA 132 -0.62365 - 72 ARG 130 GLU 133 -0.32718 - 73 ASP 131 GLU 133 -1.46946 - 74 ASP 131 ALA 134 -0.46090 - 75 ALA 132 ALA 134 -0.92223 - 76 ALA 132 ASN 135 -0.51998 - 77 GLU 133 ASN 135 -1.17267 - 78 ASN 135 GLU 137 -1.46505 - 79 ASN 135 ALA 138 -0.57386 - 80 ALA 136 ALA 138 -1.03838 - 81 ALA 136 ASP 139 -0.48843 - 82 GLU 137 ASP 139 -1.45218 - 83 GLU 137 ARG 140 -0.49812 - 84 ALA 138 ARG 140 -1.12687 - 85 ALA 138 LYS 141 -0.55091 - 86 ASP 139 LYS 141 -1.21654 - 87 ASP 139 PHE 142 -0.49482 - 88 ARG 140 PHE 142 -0.89654 - 89 ARG 140 GLU 143 -0.56908 - 90 LYS 141 GLU 143 -1.65495 - 91 LYS 141 GLU 144 -0.41179 - 92 PHE 142 GLU 144 -0.77748 - 93 PHE 142 LEU 145 -0.35008 - 94 GLU 143 LEU 145 -1.30840 - 95 GLU 143 VAL 146 -0.37253 - 96 GLU 144 VAL 146 -0.76743 - 97 GLU 144 GLN 147 -0.35654 - 98 LEU 145 GLN 147 -1.07234 - 99 LEU 145 THR 148 -0.39894 -100 VAL 146 THR 148 -0.72709 -101 VAL 146 ARG 149 -0.44292 -102 GLN 147 ARG 149 -1.18226 -103 GLN 147 ASN 150 -0.42329 -104 THR 148 ASN 150 -0.88260 -105 THR 148 GLN 151 -0.31874 -106 ARG 149 GLN 151 -1.34120 -107 ARG 149 GLY 152 -0.45021 -108 ASN 150 GLY 152 -1.05492 -109 ASN 150 ASP 153 -0.37985 -110 GLN 151 ASP 153 -1.19387 -111 GLN 151 HIS 154 -0.61270 -112 GLY 152 HIS 154 -1.78713 -113 GLY 152 LEU 155 -0.85328 -114 ASP 153 LEU 155 -1.42276 -115 ASP 153 LEU 156 -0.63455 -116 HIS 154 LEU 156 -1.12277 -117 HIS 154 HIS 157 -0.57051 -118 LEU 155 HIS 157 -1.02888 -119 LEU 155 SER 158 -0.47044 -120 LEU 156 SER 158 -0.86634 -121 LEU 156 THR 159 -0.45944 -122 HIS 157 THR 159 -0.93566 -123 SER 158 ARG 160 -0.61361 -124 SER 158 LYS 161 -0.43836 -125 THR 159 LYS 161 -1.42232 -126 THR 159 GLN 162 -0.37645 -127 ARG 160 GLN 162 -0.58679 -128 LYS 161 VAL 163 -1.17731 -129 LYS 161 GLU 164 -0.43365 -130 GLN 162 GLU 164 -0.99469 -131 GLN 162 GLU 165 -0.39463 -132 VAL 163 GLU 165 -1.27025 -133 VAL 163 ALA 166 -0.42328 -134 GLU 164 ALA 166 -1.08398 -135 ALA 166 ASP 168 -0.93913 -136 ALA 166 LYS 169 -0.47108 -137 GLY 167 LYS 169 -0.68442 -138 PRO 171 ASP 173 -1.22302 -139 PRO 171 ASP 174 -0.63444 -140 ALA 172 ASP 174 -1.34037 -141 ALA 172 LYS 175 -0.46986 -142 ASP 173 LYS 175 -0.87908 -143 ASP 173 THR 176 -0.30424 -144 ASP 174 THR 176 -0.85970 -145 ASP 174 ALA 177 -0.34819 -146 LYS 175 ALA 177 -0.93794 -147 LYS 175 ILE 178 -0.43784 -148 THR 176 ILE 178 -1.00260 -149 THR 176 GLU 179 -0.37594 -150 ALA 177 GLU 179 -0.95465 -151 ALA 177 SER 180 -0.47211 -152 ILE 178 SER 180 -1.27479 -153 ILE 178 ALA 181 -0.60354 -154 GLU 179 ALA 181 -1.17048 -155 GLU 179 LEU 182 -0.46396 -156 SER 180 LEU 182 -1.08670 -157 SER 180 THR 183 -0.43775 -158 ALA 181 THR 183 -1.08319 -159 ALA 181 ALA 184 -0.47905 -160 LEU 182 ALA 184 -1.12749 -161 LEU 182 LEU 185 -0.46427 -162 THR 183 LEU 185 -1.07420 -163 THR 183 GLU 186 -0.43442 -164 ALA 184 GLU 186 -1.15044 -165 ALA 184 THR 187 -0.62759 -166 LEU 185 THR 187 -1.46575 -167 LEU 185 ALA 188 -0.63582 -168 GLU 186 ALA 188 -1.19655 -169 GLU 186 LEU 189 -0.38730 -170 THR 187 LEU 189 -1.03584 -171 ALA 188 LYS 190 -0.68063 -172 ASP 193 ALA 195 -0.99574 -173 ASP 193 ALA 196 -0.41137 -174 LYS 194 ALA 196 -1.25960 -175 LYS 194 ILE 197 -0.61758 -176 ALA 195 ILE 197 -1.33613 -177 ALA 195 GLU 198 -0.77677 -178 ALA 196 GLU 198 -1.30734 -179 ALA 196 ALA 199 -0.51657 -180 ILE 197 ALA 199 -0.97517 -181 ILE 197 LYS 200 -0.53600 -182 GLU 198 LYS 200 -1.29486 -183 GLU 198 MET 201 -0.41672 -184 ALA 199 MET 201 -0.85767 -185 ALA 199 GLN 202 -0.37652 -186 LYS 200 GLN 202 -1.35417 -187 LYS 200 GLU 203 -0.48723 -188 MET 201 GLU 203 -1.20445 -189 MET 201 LEU 204 -0.56588 -190 GLN 202 LEU 204 -1.69294 -191 GLN 202 ALA 205 -0.84704 -192 GLU 203 ALA 205 -1.45292 -193 GLU 203 GLN 206 -0.40373 -194 LEU 204 GLN 206 -0.91881 -195 LEU 204 VAL 207 -0.34876 -196 ALA 205 VAL 207 -0.64587 -197 SER 208 LYS 210 -0.93902 -198 SER 208 LEU 211 -0.43076 -199 GLN 209 LEU 211 -0.98045 -200 GLN 209 MET 212 -0.40312 -201 LYS 210 MET 212 -1.26328 -202 LYS 210 GLU 213 -0.53192 -203 LEU 211 GLU 213 -1.33874 -204 LEU 211 ILE 214 -0.75842 -205 MET 212 ILE 214 -1.37879 -206 MET 212 ALA 215 -0.59444 -207 GLU 213 ALA 215 -0.98586 -Helix 1 121 132 -Helix 2 135 160 -Helix 3 171 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 133 - helix 136 161 - helix 172 191 - helix 194 209 - helix 210 216 - roznica 0.363901693731076 1 - roznica 0.363691552825088 1 - roznica 0.363488368877017 1 - roznica 0.363292142731176 1 - roznica 0.363102868668402 1 - roznica 0.362920535548677 1 - roznica 0.362745127999101 1 - roznica 0.362576627627544 1 - roznica 0.362415014294101 1 - roznica 0.362260267353709 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 ASP 94 ILE 96 -162 GLY 95 LYS 115 -163 ILE 96 THR 113 -164 ILE 96 ILE 114 -165 ILE 96 LYS 115 -166 LEU 97 ILE 112 -167 LEU 97 THR 113 -168 HIS 98 LYS 111 -169 HIS 98 ILE 112 -170 HIS 98 THR 113 -171 VAL 99 GLN 110 -172 VAL 99 LYS 111 -173 SER 100 GLU 109 -174 SER 100 GLN 110 -175 ALA 101 LYS 108 -176 ALA 101 GLU 109 -177 LYS 102 LYS 104 -178 LYS 102 SER 106 -179 LYS 102 GLY 107 -180 LYS 102 LYS 108 -181 ASP 103 ASN 105 -182 ASP 103 SER 106 -183 LYS 104 SER 106 -184 ASN 105 GLY 107 -185 ILE 114 ALA 116 -186 LYS 115 SER 117 -187 ALA 116 SER 118 -188 LEU 120 GLU 122 -189 LEU 120 ASP 123 -190 LEU 120 GLU 124 -191 ASN 121 ASP 123 -192 ASN 121 GLU 124 -193 ASN 121 ILE 125 -194 GLU 122 GLU 124 -195 GLU 122 ILE 125 -196 GLU 122 GLN 126 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 174 -300 PRO 171 ASP 173 -301 PRO 171 ASP 174 -302 PRO 171 LYS 175 -303 ALA 172 ASP 174 -304 ALA 172 LYS 175 -305 ASP 173 LYS 175 -306 ASP 173 THR 176 -307 ASP 174 THR 176 -308 ASP 174 ALA 177 -309 LYS 175 ALA 177 -310 LYS 175 ILE 178 -311 THR 176 ILE 178 -312 THR 176 GLU 179 -313 ALA 177 GLU 179 -314 ALA 177 SER 180 -315 ALA 177 ALA 181 -316 ILE 178 SER 180 -317 ILE 178 ALA 181 -318 ILE 178 LEU 182 -319 GLU 179 ALA 181 -320 GLU 179 LEU 182 -321 SER 180 LEU 182 -322 SER 180 THR 183 -323 ALA 181 THR 183 -324 ALA 181 ALA 184 -325 LEU 182 ALA 184 -326 LEU 182 LEU 185 -327 THR 183 LEU 185 -328 THR 183 GLU 186 -329 THR 183 THR 187 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ALA 196 LYS 200 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 ILE 197 MET 201 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLN 202 GLN 206 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.927926485787 - VDW energy between peptide-group centers: -392.434240915430 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.44409 - 2 VAL 7 ASN 28 -0.58207 - 3 VAL 7 THR 29 -0.57301 - 4 PRO 9 LYS 27 -0.36949 - 5 LEU 10 ALA 26 -0.39782 - 6 LEU 10 GLN 55 -0.50220 - 7 LEU 10 GLY 56 -0.31212 - 8 SER 11 ILE 25 -0.75292 - 9 SER 11 GLN 55 -0.81940 - 10 LEU 12 THR 23 -0.48861 - 11 LEU 12 LEU 24 -0.42183 - 12 LEU 12 LEU 54 -0.64352 - 13 GLY 13 MET 21 -0.33949 - 14 GLY 13 THR 22 -0.43186 - 15 GLY 13 VAL 53 -0.57754 - 16 ILE 14 MET 21 -0.43434 - 17 GLU 15 GLY 19 -0.46731 - 18 GLU 15 VAL 20 -0.93840 - 19 THR 16 GLY 18 -1.24478 - 20 GLY 19 ARG 60 -0.63681 - 21 VAL 20 LYS 59 -0.41948 - 22 VAL 20 ARG 60 -0.54657 - 23 ALA 26 ASN 28 -0.51521 - 24 PRO 32 ILE 91 -0.35778 - 25 THR 33 ASP 90 -0.46776 - 26 LYS 34 THR 88 -0.32728 - 27 LYS 34 PHE 89 -0.48875 - 28 HIS 35 THR 88 -0.45352 - 29 SER 36 VAL 87 -0.37585 - 30 PHE 39 ARG 219 -0.68996 - 31 SER 40 LEU 220 -0.33419 - 32 THR 41 ARG 80 -0.31210 - 33 THR 41 LEU 220 -0.31203 - 34 GLU 43 ASN 45 -0.79255 - 35 GLU 43 PRO 79 -0.45386 - 36 SER 47 ASP 73 -0.33725 - 37 SER 47 GLY 74 -0.34011 - 38 ALA 48 LEU 72 -0.49069 - 39 VAL 49 THR 223 -0.76431 - 40 SER 50 PHE 70 -0.84715 - 41 ILE 51 GLN 69 -1.07412 - 42 HIS 52 GLY 68 -0.59696 - 43 VAL 53 SER 66 -0.83129 - 44 LEU 54 ASN 64 -0.32978 - 45 LEU 54 LYS 65 -0.53578 - 46 GLN 55 ASN 64 -0.30687 - 47 ARG 60 ALA 62 -0.87719 - 48 ALA 61 ASP 63 -0.93141 - 49 ILE 85 ALA 101 -0.42139 - 50 GLU 86 ALA 101 -0.32985 - 51 PHE 89 HIS 98 -0.39782 - 52 ASP 90 LEU 97 -0.59739 - 53 ILE 91 GLY 95 -0.43088 - 54 ILE 91 ILE 96 -0.45024 - 55 ASP 92 ASP 94 -0.78069 - 56 GLY 95 LYS 115 -0.32172 - 57 ILE 96 ILE 114 -0.35286 - 58 LEU 97 THR 113 -0.59658 - 59 HIS 98 ILE 112 -0.62282 - 60 VAL 99 LYS 111 -0.49804 - 61 SER 100 GLU 109 -0.35184 - 62 SER 100 GLN 110 -0.53286 - 63 LYS 102 GLY 107 -0.43852 - 64 ASP 103 ASN 105 -0.72810 - 65 LYS 115 SER 117 -0.94379 - 66 LEU 120 GLU 124 -0.42727 - 67 ASN 121 ASP 123 -1.04861 - 68 ASN 121 GLU 124 -0.56017 - 69 GLU 122 GLU 124 -1.32793 - 70 GLU 122 ILE 125 -0.58102 - 71 ASP 123 ILE 125 -1.31679 - 72 ASP 123 GLN 126 -0.59068 - 73 GLU 124 GLN 126 -1.64674 - 74 GLU 124 LYS 127 -0.69120 - 75 ILE 125 LYS 127 -1.31575 - 76 ILE 125 MET 128 -0.39381 - 77 GLN 126 MET 128 -1.11160 - 78 GLN 126 VAL 129 -0.60027 - 79 LYS 127 VAL 129 -1.47541 - 80 LYS 127 ARG 130 -0.47951 - 81 MET 128 ARG 130 -0.76509 - 82 MET 128 ASP 131 -0.41481 - 83 VAL 129 ASP 131 -1.03318 - 84 VAL 129 ALA 132 -0.30227 - 85 ARG 130 ALA 132 -0.63934 - 86 ARG 130 GLU 133 -0.33326 - 87 ASP 131 GLU 133 -1.46084 - 88 ASP 131 ALA 134 -0.45950 - 89 ALA 132 ALA 134 -0.91391 - 90 ALA 132 ASN 135 -0.50857 - 91 GLU 133 ASN 135 -1.14614 - 92 ASN 135 GLU 137 -1.47598 - 93 ASN 135 ALA 138 -0.57837 - 94 ALA 136 ALA 138 -1.03814 - 95 ALA 136 ASP 139 -0.48351 - 96 GLU 137 ASP 139 -1.42109 - 97 GLU 137 ARG 140 -0.48848 - 98 ALA 138 ARG 140 -1.12032 - 99 ALA 138 LYS 141 -0.54731 -100 ASP 139 LYS 141 -1.22412 -101 ASP 139 PHE 142 -0.50767 -102 ARG 140 PHE 142 -0.91780 -103 ARG 140 GLU 143 -0.57813 -104 LYS 141 GLU 143 -1.65576 -105 LYS 141 GLU 144 -0.41061 -106 PHE 142 GLU 144 -0.77507 -107 PHE 142 LEU 145 -0.34664 -108 GLU 143 LEU 145 -1.28300 -109 GLU 143 VAL 146 -0.36841 -110 GLU 144 VAL 146 -0.77415 -111 GLU 144 GLN 147 -0.35698 -112 LEU 145 GLN 147 -1.07753 -113 LEU 145 THR 148 -0.40719 -114 VAL 146 THR 148 -0.73937 -115 VAL 146 ARG 149 -0.44624 -116 GLN 147 ARG 149 -1.18664 -117 GLN 147 ASN 150 -0.41979 -118 THR 148 ASN 150 -0.86902 -119 THR 148 GLN 151 -0.31485 -120 ARG 149 GLN 151 -1.31154 -121 ARG 149 GLY 152 -0.44444 -122 ASN 150 GLY 152 -1.05943 -123 ASN 150 ASP 153 -0.38524 -124 GLN 151 ASP 153 -1.20754 -125 GLN 151 HIS 154 -0.61793 -126 GLY 152 HIS 154 -1.79519 -127 GLY 152 LEU 155 -0.85592 -128 ASP 153 LEU 155 -1.42326 -129 ASP 153 LEU 156 -0.63300 -130 HIS 154 LEU 156 -1.12691 -131 HIS 154 HIS 157 -0.57161 -132 LEU 155 HIS 157 -1.03695 -133 LEU 155 SER 158 -0.47307 -134 LEU 156 SER 158 -0.86775 -135 LEU 156 THR 159 -0.45864 -136 HIS 157 THR 159 -0.93866 -137 SER 158 ARG 160 -0.62276 -138 SER 158 LYS 161 -0.44203 -139 THR 159 LYS 161 -1.41734 -140 THR 159 GLN 162 -0.37777 -141 ARG 160 GLN 162 -0.59218 -142 LYS 161 VAL 163 -1.16420 -143 LYS 161 GLU 164 -0.43520 -144 GLN 162 GLU 164 -1.00864 -145 GLN 162 GLU 165 -0.39950 -146 VAL 163 GLU 165 -1.27913 -147 VAL 163 ALA 166 -0.42518 -148 GLU 164 ALA 166 -1.06991 -149 ALA 166 ASP 168 -0.92317 -150 ALA 166 LYS 169 -0.46820 -151 GLY 167 LYS 169 -0.68546 -152 PRO 171 ASP 173 -1.22170 -153 PRO 171 ASP 174 -0.63672 -154 ALA 172 ASP 174 -1.33882 -155 ALA 172 LYS 175 -0.47119 -156 ASP 173 LYS 175 -0.88101 -157 ASP 173 THR 176 -0.30459 -158 ASP 174 THR 176 -0.85996 -159 ASP 174 ALA 177 -0.34938 -160 LYS 175 ALA 177 -0.94669 -161 LYS 175 ILE 178 -0.43852 -162 THR 176 ILE 178 -1.00175 -163 THR 176 GLU 179 -0.37751 -164 ALA 177 GLU 179 -0.96166 -165 ALA 177 SER 180 -0.47239 -166 ILE 178 SER 180 -1.27092 -167 ILE 178 ALA 181 -0.60338 -168 GLU 179 ALA 181 -1.17160 -169 GLU 179 LEU 182 -0.46294 -170 SER 180 LEU 182 -1.07545 -171 SER 180 THR 183 -0.43710 -172 ALA 181 THR 183 -1.08891 -173 ALA 181 ALA 184 -0.48109 -174 LEU 182 ALA 184 -1.13095 -175 LEU 182 LEU 185 -0.46318 -176 THR 183 LEU 185 -1.06845 -177 THR 183 GLU 186 -0.43459 -178 ALA 184 GLU 186 -1.15755 -179 ALA 184 THR 187 -0.63089 -180 LEU 185 THR 187 -1.47526 -181 LEU 185 ALA 188 -0.64427 -182 GLU 186 ALA 188 -1.20749 -183 GLU 186 LEU 189 -0.38816 -184 THR 187 LEU 189 -1.03443 -185 ALA 188 LYS 190 -0.67736 -186 ASP 193 ALA 195 -0.99518 -187 ASP 193 ALA 196 -0.41250 -188 LYS 194 ALA 196 -1.26717 -189 LYS 194 ILE 197 -0.61844 -190 ALA 195 ILE 197 -1.32932 -191 ALA 195 GLU 198 -0.77565 -192 ALA 196 GLU 198 -1.30833 -193 ALA 196 ALA 199 -0.52201 -194 ILE 197 ALA 199 -0.98427 -195 ILE 197 LYS 200 -0.53985 -196 GLU 198 LYS 200 -1.29557 -197 GLU 198 MET 201 -0.41723 -198 ALA 199 MET 201 -0.85455 -199 ALA 199 GLN 202 -0.37562 -200 LYS 200 GLN 202 -1.35493 -201 LYS 200 GLU 203 -0.48675 -202 MET 201 GLU 203 -1.20509 -203 MET 201 LEU 204 -0.56609 -204 GLN 202 LEU 204 -1.68575 -205 GLN 202 ALA 205 -0.84402 -206 GLU 203 ALA 205 -1.44008 -207 GLU 203 GLN 206 -0.40355 -208 LEU 204 GLN 206 -0.91863 -209 LEU 204 VAL 207 -0.34837 -210 ALA 205 VAL 207 -0.64481 -211 SER 208 LYS 210 -0.94745 -212 SER 208 LEU 211 -0.43666 -213 GLN 209 LEU 211 -0.98359 -214 GLN 209 MET 212 -0.40586 -215 LYS 210 MET 212 -1.27131 -216 LYS 210 GLU 213 -0.53159 -217 LEU 211 GLU 213 -1.33175 -218 LEU 211 ILE 214 -0.75947 -219 MET 212 ILE 214 -1.38339 -220 MET 212 ALA 215 -0.59123 -221 GLU 213 ALA 215 -0.98485 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.44409 - 2 VAL 7 ASN 28 -0.58207 - 3 PRO 9 LYS 27 -0.36949 - 4 LEU 10 ALA 26 -0.39782 - 5 LEU 10 GLY 56 -0.31212 - 6 SER 11 ILE 25 -0.75292 - 7 SER 11 GLN 55 -0.81940 - 8 LEU 12 THR 23 -0.48861 - 9 LEU 12 LEU 54 -0.64352 - 10 GLY 13 THR 22 -0.43186 - 11 GLY 13 VAL 53 -0.57754 - 12 ILE 14 MET 21 -0.43434 - 13 GLU 15 VAL 20 -0.93840 - 14 THR 16 GLY 18 -1.24478 - 15 GLY 19 ARG 60 -0.63681 - 16 VAL 20 LYS 59 -0.41948 - 17 ALA 26 ASN 28 -0.51521 - 18 PRO 32 ILE 91 -0.35778 - 19 THR 33 ASP 90 -0.46776 - 20 LYS 34 PHE 89 -0.48875 - 21 HIS 35 THR 88 -0.45352 - 22 SER 36 VAL 87 -0.37585 - 23 PHE 39 ARG 219 -0.68996 - 24 SER 40 LEU 220 -0.33419 - 25 THR 41 ARG 80 -0.31210 - 26 GLU 43 ASN 45 -0.79255 - 27 GLU 43 PRO 79 -0.45386 - 28 SER 47 GLY 74 -0.34011 - 29 ALA 48 LEU 72 -0.49069 - 30 VAL 49 THR 223 -0.76431 - 31 SER 50 PHE 70 -0.84715 - 32 ILE 51 GLN 69 -1.07412 - 33 HIS 52 GLY 68 -0.59696 - 34 VAL 53 SER 66 -0.83129 - 35 LEU 54 LYS 65 -0.53578 - 36 GLN 55 ASN 64 -0.30687 - 37 ARG 60 ALA 62 -0.87719 - 38 ALA 61 ASP 63 -0.93141 - 39 ILE 85 ALA 101 -0.42139 - 40 PHE 89 HIS 98 -0.39782 - 41 ASP 90 LEU 97 -0.59739 - 42 ILE 91 ILE 96 -0.45024 - 43 ASP 92 ASP 94 -0.78069 - 44 GLY 95 LYS 115 -0.32172 - 45 ILE 96 ILE 114 -0.35286 - 46 LEU 97 THR 113 -0.59658 - 47 HIS 98 ILE 112 -0.62282 - 48 VAL 99 LYS 111 -0.49804 - 49 SER 100 GLN 110 -0.53286 - 50 LYS 102 GLY 107 -0.43852 - 51 ASP 103 ASN 105 -0.72810 - 52 LYS 115 SER 117 -0.94379 - 53 LEU 120 GLU 124 -0.42727 - 54 ASN 121 ASP 123 -1.04861 - 55 ASN 121 GLU 124 -0.56017 - 56 GLU 122 GLU 124 -1.32793 - 57 GLU 122 ILE 125 -0.58102 - 58 ASP 123 ILE 125 -1.31679 - 59 ASP 123 GLN 126 -0.59068 - 60 GLU 124 GLN 126 -1.64674 - 61 GLU 124 LYS 127 -0.69120 - 62 ILE 125 LYS 127 -1.31575 - 63 ILE 125 MET 128 -0.39381 - 64 GLN 126 MET 128 -1.11160 - 65 GLN 126 VAL 129 -0.60027 - 66 LYS 127 VAL 129 -1.47541 - 67 LYS 127 ARG 130 -0.47951 - 68 MET 128 ARG 130 -0.76509 - 69 MET 128 ASP 131 -0.41481 - 70 VAL 129 ASP 131 -1.03318 - 71 VAL 129 ALA 132 -0.30227 - 72 ARG 130 ALA 132 -0.63934 - 73 ARG 130 GLU 133 -0.33326 - 74 ASP 131 GLU 133 -1.46084 - 75 ASP 131 ALA 134 -0.45950 - 76 ALA 132 ALA 134 -0.91391 - 77 ALA 132 ASN 135 -0.50857 - 78 GLU 133 ASN 135 -1.14614 - 79 ASN 135 GLU 137 -1.47598 - 80 ASN 135 ALA 138 -0.57837 - 81 ALA 136 ALA 138 -1.03814 - 82 ALA 136 ASP 139 -0.48351 - 83 GLU 137 ASP 139 -1.42109 - 84 GLU 137 ARG 140 -0.48848 - 85 ALA 138 ARG 140 -1.12032 - 86 ALA 138 LYS 141 -0.54731 - 87 ASP 139 LYS 141 -1.22412 - 88 ASP 139 PHE 142 -0.50767 - 89 ARG 140 PHE 142 -0.91780 - 90 ARG 140 GLU 143 -0.57813 - 91 LYS 141 GLU 143 -1.65576 - 92 LYS 141 GLU 144 -0.41061 - 93 PHE 142 GLU 144 -0.77507 - 94 PHE 142 LEU 145 -0.34664 - 95 GLU 143 LEU 145 -1.28300 - 96 GLU 143 VAL 146 -0.36841 - 97 GLU 144 VAL 146 -0.77415 - 98 GLU 144 GLN 147 -0.35698 - 99 LEU 145 GLN 147 -1.07753 -100 LEU 145 THR 148 -0.40719 -101 VAL 146 THR 148 -0.73937 -102 VAL 146 ARG 149 -0.44624 -103 GLN 147 ARG 149 -1.18664 -104 GLN 147 ASN 150 -0.41979 -105 THR 148 ASN 150 -0.86902 -106 THR 148 GLN 151 -0.31485 -107 ARG 149 GLN 151 -1.31154 -108 ARG 149 GLY 152 -0.44444 -109 ASN 150 GLY 152 -1.05943 -110 ASN 150 ASP 153 -0.38524 -111 GLN 151 ASP 153 -1.20754 -112 GLN 151 HIS 154 -0.61793 -113 GLY 152 HIS 154 -1.79519 -114 GLY 152 LEU 155 -0.85592 -115 ASP 153 LEU 155 -1.42326 -116 ASP 153 LEU 156 -0.63300 -117 HIS 154 LEU 156 -1.12691 -118 HIS 154 HIS 157 -0.57161 -119 LEU 155 HIS 157 -1.03695 -120 LEU 155 SER 158 -0.47307 -121 LEU 156 SER 158 -0.86775 -122 LEU 156 THR 159 -0.45864 -123 HIS 157 THR 159 -0.93866 -124 SER 158 ARG 160 -0.62276 -125 SER 158 LYS 161 -0.44203 -126 THR 159 LYS 161 -1.41734 -127 THR 159 GLN 162 -0.37777 -128 ARG 160 GLN 162 -0.59218 -129 LYS 161 VAL 163 -1.16420 -130 LYS 161 GLU 164 -0.43520 -131 GLN 162 GLU 164 -1.00864 -132 GLN 162 GLU 165 -0.39950 -133 VAL 163 GLU 165 -1.27913 -134 VAL 163 ALA 166 -0.42518 -135 GLU 164 ALA 166 -1.06991 -136 ALA 166 ASP 168 -0.92317 -137 ALA 166 LYS 169 -0.46820 -138 GLY 167 LYS 169 -0.68546 -139 PRO 171 ASP 173 -1.22170 -140 PRO 171 ASP 174 -0.63672 -141 ALA 172 ASP 174 -1.33882 -142 ALA 172 LYS 175 -0.47119 -143 ASP 173 LYS 175 -0.88101 -144 ASP 173 THR 176 -0.30459 -145 ASP 174 THR 176 -0.85996 -146 ASP 174 ALA 177 -0.34938 -147 LYS 175 ALA 177 -0.94669 -148 LYS 175 ILE 178 -0.43852 -149 THR 176 ILE 178 -1.00175 -150 THR 176 GLU 179 -0.37751 -151 ALA 177 GLU 179 -0.96166 -152 ALA 177 SER 180 -0.47239 -153 ILE 178 SER 180 -1.27092 -154 ILE 178 ALA 181 -0.60338 -155 GLU 179 ALA 181 -1.17160 -156 GLU 179 LEU 182 -0.46294 -157 SER 180 LEU 182 -1.07545 -158 SER 180 THR 183 -0.43710 -159 ALA 181 THR 183 -1.08891 -160 ALA 181 ALA 184 -0.48109 -161 LEU 182 ALA 184 -1.13095 -162 LEU 182 LEU 185 -0.46318 -163 THR 183 LEU 185 -1.06845 -164 THR 183 GLU 186 -0.43459 -165 ALA 184 GLU 186 -1.15755 -166 ALA 184 THR 187 -0.63089 -167 LEU 185 THR 187 -1.47526 -168 LEU 185 ALA 188 -0.64427 -169 GLU 186 ALA 188 -1.20749 -170 GLU 186 LEU 189 -0.38816 -171 THR 187 LEU 189 -1.03443 -172 ALA 188 LYS 190 -0.67736 -173 ASP 193 ALA 195 -0.99518 -174 ASP 193 ALA 196 -0.41250 -175 LYS 194 ALA 196 -1.26717 -176 LYS 194 ILE 197 -0.61844 -177 ALA 195 ILE 197 -1.32932 -178 ALA 195 GLU 198 -0.77565 -179 ALA 196 GLU 198 -1.30833 -180 ALA 196 ALA 199 -0.52201 -181 ILE 197 ALA 199 -0.98427 -182 ILE 197 LYS 200 -0.53985 -183 GLU 198 LYS 200 -1.29557 -184 GLU 198 MET 201 -0.41723 -185 ALA 199 MET 201 -0.85455 -186 ALA 199 GLN 202 -0.37562 -187 LYS 200 GLN 202 -1.35493 -188 LYS 200 GLU 203 -0.48675 -189 MET 201 GLU 203 -1.20509 -190 MET 201 LEU 204 -0.56609 -191 GLN 202 LEU 204 -1.68575 -192 GLN 202 ALA 205 -0.84402 -193 GLU 203 ALA 205 -1.44008 -194 GLU 203 GLN 206 -0.40355 -195 LEU 204 GLN 206 -0.91863 -196 LEU 204 VAL 207 -0.34837 -197 ALA 205 VAL 207 -0.64481 -198 SER 208 LYS 210 -0.94745 -199 SER 208 LEU 211 -0.43666 -200 GLN 209 LEU 211 -0.98359 -201 GLN 209 MET 212 -0.40586 -202 LYS 210 MET 212 -1.27131 -203 LYS 210 GLU 213 -0.53159 -204 LEU 211 GLU 213 -1.33175 -205 LEU 211 ILE 214 -0.75947 -206 MET 212 ILE 214 -1.38339 -207 MET 212 ALA 215 -0.59123 -208 GLU 213 ALA 215 -0.98485 -Helix 1 121 135 -Helix 2 136 160 -Helix 3 171 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 136 - helix 137 161 - helix 172 191 - helix 194 209 - helix 210 216 - roznica 0.362112363171274 1 - roznica 0.361971287659548 1 - roznica 0.361837026181895 1 - roznica 0.361709568466401 1 - roznica 0.361588909653601 1 - roznica 0.361475051241692 1 - roznica 0.361368001872222 1 - roznica 0.361267777941806 1 - roznica 0.361174404038440 1 -Velocities reset to random values, time 8.00 -Momenta zeroed out, time 8.00 - roznica 0.361102586077706 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 ASP 94 ILE 96 -162 GLY 95 LYS 115 -163 ILE 96 THR 113 -164 ILE 96 ILE 114 -165 ILE 96 LYS 115 -166 LEU 97 ILE 112 -167 LEU 97 THR 113 -168 HIS 98 LYS 111 -169 HIS 98 ILE 112 -170 HIS 98 THR 113 -171 VAL 99 GLN 110 -172 VAL 99 LYS 111 -173 SER 100 GLU 109 -174 SER 100 GLN 110 -175 ALA 101 LYS 108 -176 ALA 101 GLU 109 -177 LYS 102 LYS 104 -178 LYS 102 SER 106 -179 LYS 102 GLY 107 -180 LYS 102 LYS 108 -181 ASP 103 ASN 105 -182 ASP 103 SER 106 -183 LYS 104 SER 106 -184 ASN 105 GLY 107 -185 ILE 114 ALA 116 -186 LYS 115 SER 117 -187 ALA 116 SER 118 -188 LEU 120 GLU 122 -189 LEU 120 ASP 123 -190 LEU 120 GLU 124 -191 ASN 121 ASP 123 -192 ASN 121 GLU 124 -193 ASN 121 ILE 125 -194 GLU 122 GLU 124 -195 GLU 122 ILE 125 -196 GLU 122 GLN 126 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 174 -300 PRO 171 ASP 173 -301 PRO 171 ASP 174 -302 PRO 171 LYS 175 -303 ALA 172 ASP 174 -304 ALA 172 LYS 175 -305 ASP 173 LYS 175 -306 ASP 173 THR 176 -307 ASP 174 THR 176 -308 ASP 174 ALA 177 -309 LYS 175 ALA 177 -310 LYS 175 ILE 178 -311 THR 176 ILE 178 -312 THR 176 GLU 179 -313 ALA 177 GLU 179 -314 ALA 177 SER 180 -315 ALA 177 ALA 181 -316 ILE 178 SER 180 -317 ILE 178 ALA 181 -318 ILE 178 LEU 182 -319 GLU 179 ALA 181 -320 GLU 179 LEU 182 -321 SER 180 LEU 182 -322 SER 180 THR 183 -323 ALA 181 THR 183 -324 ALA 181 ALA 184 -325 LEU 182 ALA 184 -326 LEU 182 LEU 185 -327 THR 183 LEU 185 -328 THR 183 GLU 186 -329 THR 183 THR 187 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ALA 196 LYS 200 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 ILE 197 MET 201 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLN 202 GLN 206 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.911170549033 - VDW energy between peptide-group centers: -392.587235882986 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.43749 - 2 VAL 7 ASN 28 -0.57874 - 3 VAL 7 THR 29 -0.56841 - 4 PRO 9 LYS 27 -0.36842 - 5 LEU 10 ALA 26 -0.39523 - 6 LEU 10 GLN 55 -0.49957 - 7 LEU 10 GLY 56 -0.31094 - 8 SER 11 ILE 25 -0.75250 - 9 SER 11 GLN 55 -0.81592 - 10 LEU 12 THR 23 -0.48881 - 11 LEU 12 LEU 24 -0.42171 - 12 LEU 12 LEU 54 -0.64084 - 13 GLY 13 MET 21 -0.34275 - 14 GLY 13 THR 22 -0.43669 - 15 GLY 13 VAL 53 -0.57891 - 16 ILE 14 MET 21 -0.43846 - 17 GLU 15 GLY 19 -0.46371 - 18 GLU 15 VAL 20 -0.94572 - 19 THR 16 GLY 18 -1.22224 - 20 GLY 19 ARG 60 -0.63478 - 21 VAL 20 LYS 59 -0.41849 - 22 VAL 20 ARG 60 -0.54562 - 23 ALA 26 ASN 28 -0.51344 - 24 PRO 32 ILE 91 -0.35609 - 25 THR 33 ASP 90 -0.46890 - 26 LYS 34 THR 88 -0.32719 - 27 LYS 34 PHE 89 -0.49230 - 28 HIS 35 THR 88 -0.45442 - 29 SER 36 VAL 87 -0.37168 - 30 PHE 39 ARG 219 -0.68099 - 31 SER 40 LEU 220 -0.33741 - 32 THR 41 ARG 80 -0.31313 - 33 THR 41 LEU 220 -0.31030 - 34 GLU 43 ASN 45 -0.79741 - 35 GLU 43 PRO 79 -0.44593 - 36 SER 47 ASP 73 -0.33792 - 37 SER 47 GLY 74 -0.33658 - 38 ALA 48 LEU 72 -0.49126 - 39 VAL 49 ASN 71 -0.30118 - 40 VAL 49 THR 223 -0.75699 - 41 SER 50 PHE 70 -0.85568 - 42 ILE 51 GLN 69 -1.07491 - 43 HIS 52 GLY 68 -0.59226 - 44 VAL 53 SER 66 -0.82777 - 45 LEU 54 ASN 64 -0.33005 - 46 LEU 54 LYS 65 -0.53482 - 47 GLN 55 ASN 64 -0.30704 - 48 ARG 60 ALA 62 -0.87480 - 49 ALA 61 ASP 63 -0.93345 - 50 ILE 85 ALA 101 -0.41732 - 51 GLU 86 ALA 101 -0.32920 - 52 PHE 89 HIS 98 -0.39636 - 53 ASP 90 LEU 97 -0.59743 - 54 ILE 91 GLY 95 -0.43103 - 55 ILE 91 ILE 96 -0.44903 - 56 ASP 92 ASP 94 -0.77751 - 57 GLY 95 LYS 115 -0.32438 - 58 ILE 96 ILE 114 -0.35450 - 59 LEU 97 THR 113 -0.59656 - 60 HIS 98 ILE 112 -0.62607 - 61 VAL 99 LYS 111 -0.49948 - 62 SER 100 GLU 109 -0.34757 - 63 SER 100 GLN 110 -0.53251 - 64 LYS 102 GLY 107 -0.43339 - 65 ASP 103 ASN 105 -0.72598 - 66 LYS 115 SER 117 -0.94829 - 67 LEU 120 GLU 124 -0.42687 - 68 ASN 121 ASP 123 -1.04276 - 69 ASN 121 GLU 124 -0.55634 - 70 GLU 122 GLU 124 -1.31728 - 71 GLU 122 ILE 125 -0.58433 - 72 ASP 123 ILE 125 -1.33140 - 73 ASP 123 GLN 126 -0.59901 - 74 GLU 124 GLN 126 -1.65633 - 75 GLU 124 LYS 127 -0.69459 - 76 ILE 125 LYS 127 -1.29693 - 77 ILE 125 MET 128 -0.39157 - 78 GLN 126 MET 128 -1.11140 - 79 GLN 126 VAL 129 -0.59439 - 80 LYS 127 VAL 129 -1.45326 - 81 LYS 127 ARG 130 -0.47799 - 82 MET 128 ARG 130 -0.76719 - 83 MET 128 ASP 131 -0.41793 - 84 VAL 129 ASP 131 -1.04095 - 85 VAL 129 ALA 132 -0.30919 - 86 ARG 130 ALA 132 -0.65067 - 87 ARG 130 GLU 133 -0.33730 - 88 ASP 131 GLU 133 -1.45293 - 89 ASP 131 ALA 134 -0.45814 - 90 ALA 132 ALA 134 -0.90528 - 91 ALA 132 ASN 135 -0.50065 - 92 GLU 133 ASN 135 -1.13382 - 93 ASN 135 GLU 137 -1.48292 - 94 ASN 135 ALA 138 -0.58110 - 95 ALA 136 ALA 138 -1.04229 - 96 ALA 136 ASP 139 -0.48017 - 97 GLU 137 ASP 139 -1.40217 - 98 GLU 137 ARG 140 -0.48190 - 99 ALA 138 ARG 140 -1.11779 -100 ALA 138 LYS 141 -0.54579 -101 ASP 139 LYS 141 -1.23351 -102 ASP 139 PHE 142 -0.51789 -103 ARG 140 PHE 142 -0.93529 -104 ARG 140 GLU 143 -0.58502 -105 LYS 141 GLU 143 -1.64646 -106 LYS 141 GLU 144 -0.40912 -107 PHE 142 GLU 144 -0.77554 -108 PHE 142 LEU 145 -0.34391 -109 GLU 143 LEU 145 -1.26420 -110 GLU 143 VAL 146 -0.36576 -111 GLU 144 VAL 146 -0.77848 -112 GLU 144 GLN 147 -0.35752 -113 LEU 145 GLN 147 -1.08476 -114 LEU 145 THR 148 -0.41517 -115 VAL 146 THR 148 -0.75017 -116 VAL 146 ARG 149 -0.44872 -117 GLN 147 ARG 149 -1.18804 -118 GLN 147 ASN 150 -0.41629 -119 THR 148 ASN 150 -0.85504 -120 THR 148 GLN 151 -0.31096 -121 ARG 149 GLN 151 -1.28731 -122 ARG 149 GLY 152 -0.43975 -123 ASN 150 GLY 152 -1.05910 -124 ASN 150 ASP 153 -0.38975 -125 GLN 151 ASP 153 -1.21455 -126 GLN 151 HIS 154 -0.62213 -127 GLY 152 HIS 154 -1.80382 -128 GLY 152 LEU 155 -0.85926 -129 ASP 153 LEU 155 -1.41929 -130 ASP 153 LEU 156 -0.63138 -131 HIS 154 LEU 156 -1.13084 -132 HIS 154 HIS 157 -0.57250 -133 LEU 155 HIS 157 -1.04284 -134 LEU 155 SER 158 -0.47550 -135 LEU 156 SER 158 -0.86932 -136 LEU 156 THR 159 -0.45900 -137 HIS 157 THR 159 -0.94171 -138 SER 158 ARG 160 -0.62674 -139 SER 158 LYS 161 -0.44291 -140 THR 159 LYS 161 -1.41107 -141 THR 159 GLN 162 -0.37854 -142 ARG 160 GLN 162 -0.59709 -143 LYS 161 VAL 163 -1.16006 -144 LYS 161 GLU 164 -0.43829 -145 GLN 162 GLU 164 -1.02055 -146 GLN 162 GLU 165 -0.40302 -147 VAL 163 GLU 165 -1.28584 -148 VAL 163 ALA 166 -0.42689 -149 GLU 164 ALA 166 -1.06295 -150 ALA 166 ASP 168 -0.90841 -151 ALA 166 LYS 169 -0.46411 -152 GLY 167 LYS 169 -0.68555 -153 PRO 171 ASP 173 -1.22191 -154 PRO 171 ASP 174 -0.63869 -155 ALA 172 ASP 174 -1.32960 -156 ALA 172 LYS 175 -0.47190 -157 ASP 173 LYS 175 -0.88410 -158 ASP 173 THR 176 -0.30435 -159 ASP 174 THR 176 -0.85806 -160 ASP 174 ALA 177 -0.35027 -161 LYS 175 ALA 177 -0.95500 -162 LYS 175 ILE 178 -0.43864 -163 THR 176 ILE 178 -0.99888 -164 THR 176 GLU 179 -0.37927 -165 ALA 177 GLU 179 -0.97024 -166 ALA 177 SER 180 -0.47409 -167 ILE 178 SER 180 -1.27026 -168 ILE 178 ALA 181 -0.60365 -169 GLU 179 ALA 181 -1.17246 -170 GLU 179 LEU 182 -0.46155 -171 SER 180 LEU 182 -1.06567 -172 SER 180 THR 183 -0.43621 -173 ALA 181 THR 183 -1.09620 -174 ALA 181 ALA 184 -0.48347 -175 LEU 182 ALA 184 -1.13473 -176 LEU 182 LEU 185 -0.46271 -177 THR 183 LEU 185 -1.06602 -178 THR 183 GLU 186 -0.43481 -179 ALA 184 GLU 186 -1.16013 -180 ALA 184 THR 187 -0.63370 -181 LEU 185 THR 187 -1.48573 -182 LEU 185 ALA 188 -0.65272 -183 GLU 186 ALA 188 -1.21820 -184 GLU 186 LEU 189 -0.38916 -185 THR 187 LEU 189 -1.03330 -186 ALA 188 LYS 190 -0.67414 -187 ASP 193 ALA 195 -0.99462 -188 ASP 193 ALA 196 -0.41288 -189 LYS 194 ALA 196 -1.27190 -190 LYS 194 ILE 197 -0.61936 -191 ALA 195 ILE 197 -1.32335 -192 ALA 195 GLU 198 -0.77557 -193 ALA 196 GLU 198 -1.31654 -194 ALA 196 ALA 199 -0.52838 -195 ILE 197 ALA 199 -0.99304 -196 ILE 197 LYS 200 -0.54346 -197 GLU 198 LYS 200 -1.29936 -198 GLU 198 MET 201 -0.41743 -199 ALA 199 MET 201 -0.85051 -200 ALA 199 GLN 202 -0.37518 -201 LYS 200 GLN 202 -1.35803 -202 LYS 200 GLU 203 -0.48658 -203 MET 201 GLU 203 -1.20540 -204 MET 201 LEU 204 -0.56675 -205 GLN 202 LEU 204 -1.67419 -206 GLN 202 ALA 205 -0.84088 -207 GLU 203 ALA 205 -1.43142 -208 GLU 203 GLN 206 -0.40287 -209 LEU 204 GLN 206 -0.91621 -210 LEU 204 VAL 207 -0.34820 -211 ALA 205 VAL 207 -0.64374 -212 SER 208 LYS 210 -0.95798 -213 SER 208 LEU 211 -0.44233 -214 GLN 209 LEU 211 -0.98635 -215 GLN 209 MET 212 -0.40857 -216 LYS 210 MET 212 -1.27592 -217 LYS 210 GLU 213 -0.53098 -218 LEU 211 GLU 213 -1.32806 -219 LEU 211 ILE 214 -0.76180 -220 MET 212 ILE 214 -1.38621 -221 MET 212 ALA 215 -0.58814 -222 GLU 213 ALA 215 -0.98307 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.43749 - 2 VAL 7 ASN 28 -0.57874 - 3 PRO 9 LYS 27 -0.36842 - 4 LEU 10 ALA 26 -0.39523 - 5 LEU 10 GLY 56 -0.31094 - 6 SER 11 ILE 25 -0.75250 - 7 SER 11 GLN 55 -0.81592 - 8 LEU 12 THR 23 -0.48881 - 9 LEU 12 LEU 54 -0.64084 - 10 GLY 13 THR 22 -0.43669 - 11 GLY 13 VAL 53 -0.57891 - 12 ILE 14 MET 21 -0.43846 - 13 GLU 15 VAL 20 -0.94572 - 14 THR 16 GLY 18 -1.22224 - 15 GLY 19 ARG 60 -0.63478 - 16 VAL 20 LYS 59 -0.41849 - 17 ALA 26 ASN 28 -0.51344 - 18 PRO 32 ILE 91 -0.35609 - 19 THR 33 ASP 90 -0.46890 - 20 LYS 34 PHE 89 -0.49230 - 21 HIS 35 THR 88 -0.45442 - 22 SER 36 VAL 87 -0.37168 - 23 PHE 39 ARG 219 -0.68099 - 24 SER 40 LEU 220 -0.33741 - 25 THR 41 ARG 80 -0.31313 - 26 GLU 43 ASN 45 -0.79741 - 27 GLU 43 PRO 79 -0.44593 - 28 SER 47 ASP 73 -0.33792 - 29 ALA 48 LEU 72 -0.49126 - 30 VAL 49 ASN 71 -0.30118 - 31 VAL 49 THR 223 -0.75699 - 32 SER 50 PHE 70 -0.85568 - 33 ILE 51 GLN 69 -1.07491 - 34 HIS 52 GLY 68 -0.59226 - 35 VAL 53 SER 66 -0.82777 - 36 LEU 54 LYS 65 -0.53482 - 37 GLN 55 ASN 64 -0.30704 - 38 ARG 60 ALA 62 -0.87480 - 39 ALA 61 ASP 63 -0.93345 - 40 ILE 85 ALA 101 -0.41732 - 41 PHE 89 HIS 98 -0.39636 - 42 ASP 90 LEU 97 -0.59743 - 43 ILE 91 ILE 96 -0.44903 - 44 ASP 92 ASP 94 -0.77751 - 45 GLY 95 LYS 115 -0.32438 - 46 ILE 96 ILE 114 -0.35450 - 47 LEU 97 THR 113 -0.59656 - 48 HIS 98 ILE 112 -0.62607 - 49 VAL 99 LYS 111 -0.49948 - 50 SER 100 GLN 110 -0.53251 - 51 LYS 102 GLY 107 -0.43339 - 52 ASP 103 ASN 105 -0.72598 - 53 LYS 115 SER 117 -0.94829 - 54 LEU 120 GLU 124 -0.42687 - 55 ASN 121 ASP 123 -1.04276 - 56 ASN 121 GLU 124 -0.55634 - 57 GLU 122 GLU 124 -1.31728 - 58 GLU 122 ILE 125 -0.58433 - 59 ASP 123 ILE 125 -1.33140 - 60 ASP 123 GLN 126 -0.59901 - 61 GLU 124 GLN 126 -1.65633 - 62 GLU 124 LYS 127 -0.69459 - 63 ILE 125 LYS 127 -1.29693 - 64 ILE 125 MET 128 -0.39157 - 65 GLN 126 MET 128 -1.11140 - 66 GLN 126 VAL 129 -0.59439 - 67 LYS 127 VAL 129 -1.45326 - 68 LYS 127 ARG 130 -0.47799 - 69 MET 128 ARG 130 -0.76719 - 70 MET 128 ASP 131 -0.41793 - 71 VAL 129 ASP 131 -1.04095 - 72 VAL 129 ALA 132 -0.30919 - 73 ARG 130 ALA 132 -0.65067 - 74 ARG 130 GLU 133 -0.33730 - 75 ASP 131 GLU 133 -1.45293 - 76 ASP 131 ALA 134 -0.45814 - 77 ALA 132 ALA 134 -0.90528 - 78 ALA 132 ASN 135 -0.50065 - 79 GLU 133 ASN 135 -1.13382 - 80 ASN 135 GLU 137 -1.48292 - 81 ASN 135 ALA 138 -0.58110 - 82 ALA 136 ALA 138 -1.04229 - 83 ALA 136 ASP 139 -0.48017 - 84 GLU 137 ASP 139 -1.40217 - 85 GLU 137 ARG 140 -0.48190 - 86 ALA 138 ARG 140 -1.11779 - 87 ALA 138 LYS 141 -0.54579 - 88 ASP 139 LYS 141 -1.23351 - 89 ASP 139 PHE 142 -0.51789 - 90 ARG 140 PHE 142 -0.93529 - 91 ARG 140 GLU 143 -0.58502 - 92 LYS 141 GLU 143 -1.64646 - 93 LYS 141 GLU 144 -0.40912 - 94 PHE 142 GLU 144 -0.77554 - 95 PHE 142 LEU 145 -0.34391 - 96 GLU 143 LEU 145 -1.26420 - 97 GLU 143 VAL 146 -0.36576 - 98 GLU 144 VAL 146 -0.77848 - 99 GLU 144 GLN 147 -0.35752 -100 LEU 145 GLN 147 -1.08476 -101 LEU 145 THR 148 -0.41517 -102 VAL 146 THR 148 -0.75017 -103 VAL 146 ARG 149 -0.44872 -104 GLN 147 ARG 149 -1.18804 -105 GLN 147 ASN 150 -0.41629 -106 THR 148 ASN 150 -0.85504 -107 THR 148 GLN 151 -0.31096 -108 ARG 149 GLN 151 -1.28731 -109 ARG 149 GLY 152 -0.43975 -110 ASN 150 GLY 152 -1.05910 -111 ASN 150 ASP 153 -0.38975 -112 GLN 151 ASP 153 -1.21455 -113 GLN 151 HIS 154 -0.62213 -114 GLY 152 HIS 154 -1.80382 -115 GLY 152 LEU 155 -0.85926 -116 ASP 153 LEU 155 -1.41929 -117 ASP 153 LEU 156 -0.63138 -118 HIS 154 LEU 156 -1.13084 -119 HIS 154 HIS 157 -0.57250 -120 LEU 155 HIS 157 -1.04284 -121 LEU 155 SER 158 -0.47550 -122 LEU 156 SER 158 -0.86932 -123 LEU 156 THR 159 -0.45900 -124 HIS 157 THR 159 -0.94171 -125 SER 158 ARG 160 -0.62674 -126 SER 158 LYS 161 -0.44291 -127 THR 159 LYS 161 -1.41107 -128 THR 159 GLN 162 -0.37854 -129 ARG 160 GLN 162 -0.59709 -130 LYS 161 VAL 163 -1.16006 -131 LYS 161 GLU 164 -0.43829 -132 GLN 162 GLU 164 -1.02055 -133 GLN 162 GLU 165 -0.40302 -134 VAL 163 GLU 165 -1.28584 -135 VAL 163 ALA 166 -0.42689 -136 GLU 164 ALA 166 -1.06295 -137 ALA 166 ASP 168 -0.90841 -138 ALA 166 LYS 169 -0.46411 -139 GLY 167 LYS 169 -0.68555 -140 PRO 171 ASP 173 -1.22191 -141 PRO 171 ASP 174 -0.63869 -142 ALA 172 ASP 174 -1.32960 -143 ALA 172 LYS 175 -0.47190 -144 ASP 173 LYS 175 -0.88410 -145 ASP 173 THR 176 -0.30435 -146 ASP 174 THR 176 -0.85806 -147 ASP 174 ALA 177 -0.35027 -148 LYS 175 ALA 177 -0.95500 -149 LYS 175 ILE 178 -0.43864 -150 THR 176 ILE 178 -0.99888 -151 THR 176 GLU 179 -0.37927 -152 ALA 177 GLU 179 -0.97024 -153 ALA 177 SER 180 -0.47409 -154 ILE 178 SER 180 -1.27026 -155 ILE 178 ALA 181 -0.60365 -156 GLU 179 ALA 181 -1.17246 -157 GLU 179 LEU 182 -0.46155 -158 SER 180 LEU 182 -1.06567 -159 SER 180 THR 183 -0.43621 -160 ALA 181 THR 183 -1.09620 -161 ALA 181 ALA 184 -0.48347 -162 LEU 182 ALA 184 -1.13473 -163 LEU 182 LEU 185 -0.46271 -164 THR 183 LEU 185 -1.06602 -165 THR 183 GLU 186 -0.43481 -166 ALA 184 GLU 186 -1.16013 -167 ALA 184 THR 187 -0.63370 -168 LEU 185 THR 187 -1.48573 -169 LEU 185 ALA 188 -0.65272 -170 GLU 186 ALA 188 -1.21820 -171 GLU 186 LEU 189 -0.38916 -172 THR 187 LEU 189 -1.03330 -173 ALA 188 LYS 190 -0.67414 -174 ASP 193 ALA 195 -0.99462 -175 ASP 193 ALA 196 -0.41288 -176 LYS 194 ALA 196 -1.27190 -177 LYS 194 ILE 197 -0.61936 -178 ALA 195 ILE 197 -1.32335 -179 ALA 195 GLU 198 -0.77557 -180 ALA 196 GLU 198 -1.31654 -181 ALA 196 ALA 199 -0.52838 -182 ILE 197 ALA 199 -0.99304 -183 ILE 197 LYS 200 -0.54346 -184 GLU 198 LYS 200 -1.29936 -185 GLU 198 MET 201 -0.41743 -186 ALA 199 MET 201 -0.85051 -187 ALA 199 GLN 202 -0.37518 -188 LYS 200 GLN 202 -1.35803 -189 LYS 200 GLU 203 -0.48658 -190 MET 201 GLU 203 -1.20540 -191 MET 201 LEU 204 -0.56675 -192 GLN 202 LEU 204 -1.67419 -193 GLN 202 ALA 205 -0.84088 -194 GLU 203 ALA 205 -1.43142 -195 GLU 203 GLN 206 -0.40287 -196 LEU 204 GLN 206 -0.91621 -197 LEU 204 VAL 207 -0.34820 -198 ALA 205 VAL 207 -0.64374 -199 SER 208 LYS 210 -0.95798 -200 SER 208 LEU 211 -0.44233 -201 GLN 209 LEU 211 -0.98635 -202 GLN 209 MET 212 -0.40857 -203 LYS 210 MET 212 -1.27592 -204 LYS 210 GLU 213 -0.53098 -205 LEU 211 GLU 213 -1.32806 -206 LEU 211 ILE 214 -0.76180 -207 MET 212 ILE 214 -1.38621 -208 MET 212 ALA 215 -0.58814 -209 GLU 213 ALA 215 -0.98307 -Helix 1 121 135 -Helix 2 136 160 -Helix 3 171 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 46 52 73 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 47 53 74 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 136 - helix 137 161 - helix 172 191 - helix 194 209 - helix 210 216 - roznica 0.361169683243530 1 - roznica 0.361243572423011 1 - roznica 0.361324193861515 1 - roznica 0.361411492504758 1 - roznica 0.361505417395374 1 - roznica 0.361605921080169 1 - roznica 0.361712959029380 1 - roznica 0.361826489063519 1 - roznica 0.361946470809567 1 - roznica 0.362072865115612 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 ASP 94 ILE 96 -162 GLY 95 LYS 115 -163 ILE 96 THR 113 -164 ILE 96 ILE 114 -165 ILE 96 LYS 115 -166 LEU 97 ILE 112 -167 LEU 97 THR 113 -168 HIS 98 LYS 111 -169 HIS 98 ILE 112 -170 HIS 98 THR 113 -171 VAL 99 GLN 110 -172 VAL 99 LYS 111 -173 SER 100 GLU 109 -174 SER 100 GLN 110 -175 ALA 101 LYS 108 -176 ALA 101 GLU 109 -177 LYS 102 LYS 104 -178 LYS 102 SER 106 -179 LYS 102 GLY 107 -180 LYS 102 LYS 108 -181 ASP 103 ASN 105 -182 ASP 103 SER 106 -183 LYS 104 SER 106 -184 ASN 105 GLY 107 -185 ILE 114 ALA 116 -186 LYS 115 SER 117 -187 ALA 116 SER 118 -188 LEU 120 GLU 122 -189 LEU 120 ASP 123 -190 LEU 120 GLU 124 -191 ASN 121 ASP 123 -192 ASN 121 GLU 124 -193 ASN 121 ILE 125 -194 GLU 122 GLU 124 -195 GLU 122 ILE 125 -196 GLU 122 GLN 126 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 174 -300 PRO 171 ASP 173 -301 PRO 171 ASP 174 -302 PRO 171 LYS 175 -303 ALA 172 ASP 174 -304 ALA 172 LYS 175 -305 ASP 173 LYS 175 -306 ASP 173 THR 176 -307 ASP 174 THR 176 -308 ASP 174 ALA 177 -309 LYS 175 ALA 177 -310 LYS 175 ILE 178 -311 THR 176 ILE 178 -312 THR 176 GLU 179 -313 ALA 177 GLU 179 -314 ALA 177 SER 180 -315 ALA 177 ALA 181 -316 ILE 178 SER 180 -317 ILE 178 ALA 181 -318 ILE 178 LEU 182 -319 GLU 179 ALA 181 -320 GLU 179 LEU 182 -321 SER 180 LEU 182 -322 SER 180 THR 183 -323 ALA 181 THR 183 -324 ALA 181 ALA 184 -325 LEU 182 ALA 184 -326 LEU 182 LEU 185 -327 THR 183 LEU 185 -328 THR 183 GLU 186 -329 THR 183 THR 187 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ALA 196 LYS 200 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 ILE 197 MET 201 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLN 202 GLN 206 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.751620405594 - VDW energy between peptide-group centers: -392.887936763252 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.43393 - 2 VAL 7 ASN 28 -0.57372 - 3 VAL 7 THR 29 -0.56365 - 4 PRO 9 LYS 27 -0.37029 - 5 LEU 10 ALA 26 -0.39531 - 6 LEU 10 GLN 55 -0.50010 - 7 LEU 10 GLY 56 -0.31167 - 8 SER 11 ILE 25 -0.75043 - 9 SER 11 GLN 55 -0.82134 - 10 LEU 12 THR 23 -0.48692 - 11 LEU 12 LEU 24 -0.41727 - 12 LEU 12 LEU 54 -0.64385 - 13 GLY 13 MET 21 -0.34380 - 14 GLY 13 THR 22 -0.43773 - 15 GLY 13 VAL 53 -0.57778 - 16 ILE 14 MET 21 -0.43836 - 17 GLU 15 GLY 19 -0.45941 - 18 GLU 15 VAL 20 -0.93658 - 19 THR 16 GLY 18 -1.20451 - 20 GLY 19 ARG 60 -0.63601 - 21 VAL 20 LYS 59 -0.41675 - 22 VAL 20 ARG 60 -0.54508 - 23 ALA 26 ASN 28 -0.51037 - 24 PRO 32 ILE 91 -0.35612 - 25 THR 33 ASP 90 -0.47039 - 26 LYS 34 THR 88 -0.32462 - 27 LYS 34 PHE 89 -0.49298 - 28 HIS 35 THR 88 -0.45436 - 29 SER 36 VAL 87 -0.37315 - 30 PHE 39 ARG 219 -0.68261 - 31 SER 40 LEU 220 -0.33958 - 32 THR 41 ARG 80 -0.31124 - 33 THR 41 LEU 220 -0.30960 - 34 GLU 43 ASN 45 -0.79605 - 35 GLU 43 PRO 79 -0.44754 - 36 SER 47 ASP 73 -0.33978 - 37 SER 47 GLY 74 -0.33543 - 38 ALA 48 LEU 72 -0.49139 - 39 VAL 49 ASN 71 -0.30170 - 40 VAL 49 THR 223 -0.75205 - 41 SER 50 PHE 70 -0.85592 - 42 ILE 51 GLN 69 -1.07227 - 43 HIS 52 GLY 68 -0.59052 - 44 VAL 53 SER 66 -0.83180 - 45 LEU 54 ASN 64 -0.32930 - 46 LEU 54 LYS 65 -0.53759 - 47 GLN 55 ASN 64 -0.30582 - 48 ARG 60 ALA 62 -0.87634 - 49 ALA 61 ASP 63 -0.93203 - 50 ILE 85 ALA 101 -0.41837 - 51 GLU 86 ALA 101 -0.32609 - 52 PHE 89 HIS 98 -0.39584 - 53 ASP 90 LEU 97 -0.59776 - 54 ILE 91 GLY 95 -0.43131 - 55 ILE 91 ILE 96 -0.44929 - 56 ASP 92 ASP 94 -0.77989 - 57 GLY 95 LYS 115 -0.32226 - 58 ILE 96 ILE 114 -0.35443 - 59 LEU 97 THR 113 -0.59704 - 60 HIS 98 ILE 112 -0.62472 - 61 VAL 99 LYS 111 -0.50012 - 62 SER 100 GLU 109 -0.34678 - 63 SER 100 GLN 110 -0.53374 - 64 LYS 102 GLY 107 -0.43875 - 65 ASP 103 ASN 105 -0.73028 - 66 LYS 115 SER 117 -0.94576 - 67 LEU 120 GLU 124 -0.42924 - 68 ASN 121 ASP 123 -1.04114 - 69 ASN 121 GLU 124 -0.55628 - 70 GLU 122 GLU 124 -1.32099 - 71 GLU 122 ILE 125 -0.58774 - 72 ASP 123 ILE 125 -1.32376 - 73 ASP 123 GLN 126 -0.59918 - 74 GLU 124 GLN 126 -1.65356 - 75 GLU 124 LYS 127 -0.69125 - 76 ILE 125 LYS 127 -1.28653 - 77 ILE 125 MET 128 -0.38679 - 78 GLN 126 MET 128 -1.11395 - 79 GLN 126 VAL 129 -0.59469 - 80 LYS 127 VAL 129 -1.45766 - 81 LYS 127 ARG 130 -0.48184 - 82 MET 128 ARG 130 -0.77517 - 83 MET 128 ASP 131 -0.42111 - 84 VAL 129 ASP 131 -1.04357 - 85 VAL 129 ALA 132 -0.31028 - 86 ARG 130 ALA 132 -0.64845 - 87 ARG 130 GLU 133 -0.33628 - 88 ASP 131 GLU 133 -1.45323 - 89 ASP 131 ALA 134 -0.45719 - 90 ALA 132 ALA 134 -0.90528 - 91 ALA 132 ASN 135 -0.50268 - 92 GLU 133 ASN 135 -1.13458 - 93 ASN 135 GLU 137 -1.46938 - 94 ASN 135 ALA 138 -0.57940 - 95 ALA 136 ALA 138 -1.04645 - 96 ALA 136 ASP 139 -0.47893 - 97 GLU 137 ASP 139 -1.39303 - 98 GLU 137 ARG 140 -0.48227 - 99 ALA 138 ARG 140 -1.11696 -100 ALA 138 LYS 141 -0.54468 -101 ASP 139 LYS 141 -1.23311 -102 ASP 139 PHE 142 -0.51293 -103 ARG 140 PHE 142 -0.92485 -104 ARG 140 GLU 143 -0.58051 -105 LYS 141 GLU 143 -1.65147 -106 LYS 141 GLU 144 -0.41248 -107 PHE 142 GLU 144 -0.77998 -108 PHE 142 LEU 145 -0.34670 -109 GLU 143 LEU 145 -1.28472 -110 GLU 143 VAL 146 -0.37011 -111 GLU 144 VAL 146 -0.77451 -112 GLU 144 GLN 147 -0.35749 -113 LEU 145 GLN 147 -1.08636 -114 LEU 145 THR 148 -0.41402 -115 VAL 146 THR 148 -0.74406 -116 VAL 146 ARG 149 -0.44897 -117 GLN 147 ARG 149 -1.19233 -118 GLN 147 ASN 150 -0.41710 -119 THR 148 ASN 150 -0.85224 -120 THR 148 GLN 151 -0.31228 -121 ARG 149 GLN 151 -1.29379 -122 ARG 149 GLY 152 -0.43853 -123 ASN 150 GLY 152 -1.04581 -124 ASN 150 ASP 153 -0.38555 -125 GLN 151 ASP 153 -1.19898 -126 GLN 151 HIS 154 -0.61570 -127 GLY 152 HIS 154 -1.79969 -128 GLY 152 LEU 155 -0.85527 -129 ASP 153 LEU 155 -1.41332 -130 ASP 153 LEU 156 -0.63117 -131 HIS 154 LEU 156 -1.13020 -132 HIS 154 HIS 157 -0.57717 -133 LEU 155 HIS 157 -1.05327 -134 LEU 155 SER 158 -0.48001 -135 LEU 156 SER 158 -0.87121 -136 LEU 156 THR 159 -0.46241 -137 HIS 157 THR 159 -0.94386 -138 SER 158 ARG 160 -0.62565 -139 SER 158 LYS 161 -0.43981 -140 THR 159 LYS 161 -1.39262 -141 THR 159 GLN 162 -0.37592 -142 ARG 160 GLN 162 -0.59641 -143 LYS 161 VAL 163 -1.16097 -144 LYS 161 GLU 164 -0.44100 -145 GLN 162 GLU 164 -1.01750 -146 GLN 162 GLU 165 -0.40395 -147 VAL 163 GLU 165 -1.28843 -148 VAL 163 ALA 166 -0.42841 -149 GLU 164 ALA 166 -1.06884 -150 ALA 166 ASP 168 -0.90097 -151 ALA 166 LYS 169 -0.45881 -152 GLY 167 LYS 169 -0.68396 -153 PRO 171 ASP 173 -1.23211 -154 PRO 171 ASP 174 -0.64223 -155 ALA 172 ASP 174 -1.32048 -156 ALA 172 LYS 175 -0.47186 -157 ASP 173 LYS 175 -0.88523 -158 ASP 173 THR 176 -0.30341 -159 ASP 174 THR 176 -0.85605 -160 ASP 174 ALA 177 -0.34904 -161 LYS 175 ALA 177 -0.94968 -162 LYS 175 ILE 178 -0.43511 -163 THR 176 ILE 178 -0.99215 -164 THR 176 GLU 179 -0.37723 -165 ALA 177 GLU 179 -0.96710 -166 ALA 177 SER 180 -0.47600 -167 ILE 178 SER 180 -1.28200 -168 ILE 178 ALA 181 -0.60741 -169 GLU 179 ALA 181 -1.16912 -170 GLU 179 LEU 182 -0.46278 -171 SER 180 LEU 182 -1.06857 -172 SER 180 THR 183 -0.43359 -173 ALA 181 THR 183 -1.08148 -174 ALA 181 ALA 184 -0.48006 -175 LEU 182 ALA 184 -1.12796 -176 LEU 182 LEU 185 -0.46613 -177 THR 183 LEU 185 -1.07820 -178 THR 183 GLU 186 -0.43787 -179 ALA 184 GLU 186 -1.15980 -180 ALA 184 THR 187 -0.63949 -181 LEU 185 THR 187 -1.48317 -182 LEU 185 ALA 188 -0.65015 -183 GLU 186 ALA 188 -1.21712 -184 GLU 186 LEU 189 -0.38726 -185 THR 187 LEU 189 -1.02356 -186 ALA 188 LYS 190 -0.67296 -187 ASP 193 ALA 195 -0.99388 -188 ASP 193 ALA 196 -0.41060 -189 LYS 194 ALA 196 -1.26102 -190 LYS 194 ILE 197 -0.61543 -191 ALA 195 ILE 197 -1.31429 -192 ALA 195 GLU 198 -0.78047 -193 ALA 196 GLU 198 -1.33234 -194 ALA 196 ALA 199 -0.53078 -195 ILE 197 ALA 199 -0.99437 -196 ILE 197 LYS 200 -0.54265 -197 GLU 198 LYS 200 -1.28588 -198 GLU 198 MET 201 -0.41125 -199 ALA 199 MET 201 -0.84261 -200 ALA 199 GLN 202 -0.37370 -201 LYS 200 GLN 202 -1.36213 -202 LYS 200 GLU 203 -0.49096 -203 MET 201 GLU 203 -1.21111 -204 MET 201 LEU 204 -0.57148 -205 GLN 202 LEU 204 -1.67698 -206 GLN 202 ALA 205 -0.84591 -207 GLU 203 ALA 205 -1.43366 -208 GLU 203 GLN 206 -0.40013 -209 LEU 204 GLN 206 -0.91013 -210 LEU 204 VAL 207 -0.34827 -211 ALA 205 VAL 207 -0.64911 -212 SER 208 LYS 210 -0.95857 -213 SER 208 LEU 211 -0.44181 -214 GLN 209 LEU 211 -0.98835 -215 GLN 209 MET 212 -0.40911 -216 LYS 210 MET 212 -1.26475 -217 LYS 210 GLU 213 -0.53200 -218 LEU 211 GLU 213 -1.32894 -219 LEU 211 ILE 214 -0.76101 -220 MET 212 ILE 214 -1.37764 -221 MET 212 ALA 215 -0.58582 -222 GLU 213 ALA 215 -0.97235 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.43393 - 2 VAL 7 ASN 28 -0.57372 - 3 PRO 9 LYS 27 -0.37029 - 4 LEU 10 ALA 26 -0.39531 - 5 LEU 10 GLY 56 -0.31167 - 6 SER 11 ILE 25 -0.75043 - 7 SER 11 GLN 55 -0.82134 - 8 LEU 12 THR 23 -0.48692 - 9 LEU 12 LEU 54 -0.64385 - 10 GLY 13 THR 22 -0.43773 - 11 GLY 13 VAL 53 -0.57778 - 12 ILE 14 MET 21 -0.43836 - 13 GLU 15 VAL 20 -0.93658 - 14 THR 16 GLY 18 -1.20451 - 15 GLY 19 ARG 60 -0.63601 - 16 VAL 20 LYS 59 -0.41675 - 17 ALA 26 ASN 28 -0.51037 - 18 PRO 32 ILE 91 -0.35612 - 19 THR 33 ASP 90 -0.47039 - 20 LYS 34 PHE 89 -0.49298 - 21 HIS 35 THR 88 -0.45436 - 22 SER 36 VAL 87 -0.37315 - 23 PHE 39 ARG 219 -0.68261 - 24 SER 40 LEU 220 -0.33958 - 25 THR 41 ARG 80 -0.31124 - 26 GLU 43 ASN 45 -0.79605 - 27 GLU 43 PRO 79 -0.44754 - 28 SER 47 ASP 73 -0.33978 - 29 ALA 48 LEU 72 -0.49139 - 30 VAL 49 ASN 71 -0.30170 - 31 VAL 49 THR 223 -0.75205 - 32 SER 50 PHE 70 -0.85592 - 33 ILE 51 GLN 69 -1.07227 - 34 HIS 52 GLY 68 -0.59052 - 35 VAL 53 SER 66 -0.83180 - 36 LEU 54 LYS 65 -0.53759 - 37 GLN 55 ASN 64 -0.30582 - 38 ARG 60 ALA 62 -0.87634 - 39 ALA 61 ASP 63 -0.93203 - 40 ILE 85 ALA 101 -0.41837 - 41 PHE 89 HIS 98 -0.39584 - 42 ASP 90 LEU 97 -0.59776 - 43 ILE 91 ILE 96 -0.44929 - 44 ASP 92 ASP 94 -0.77989 - 45 GLY 95 LYS 115 -0.32226 - 46 ILE 96 ILE 114 -0.35443 - 47 LEU 97 THR 113 -0.59704 - 48 HIS 98 ILE 112 -0.62472 - 49 VAL 99 LYS 111 -0.50012 - 50 SER 100 GLN 110 -0.53374 - 51 LYS 102 GLY 107 -0.43875 - 52 ASP 103 ASN 105 -0.73028 - 53 LYS 115 SER 117 -0.94576 - 54 LEU 120 GLU 124 -0.42924 - 55 ASN 121 ASP 123 -1.04114 - 56 ASN 121 GLU 124 -0.55628 - 57 GLU 122 GLU 124 -1.32099 - 58 GLU 122 ILE 125 -0.58774 - 59 ASP 123 ILE 125 -1.32376 - 60 ASP 123 GLN 126 -0.59918 - 61 GLU 124 GLN 126 -1.65356 - 62 GLU 124 LYS 127 -0.69125 - 63 ILE 125 LYS 127 -1.28653 - 64 ILE 125 MET 128 -0.38679 - 65 GLN 126 MET 128 -1.11395 - 66 GLN 126 VAL 129 -0.59469 - 67 LYS 127 VAL 129 -1.45766 - 68 LYS 127 ARG 130 -0.48184 - 69 MET 128 ARG 130 -0.77517 - 70 MET 128 ASP 131 -0.42111 - 71 VAL 129 ASP 131 -1.04357 - 72 VAL 129 ALA 132 -0.31028 - 73 ARG 130 ALA 132 -0.64845 - 74 ARG 130 GLU 133 -0.33628 - 75 ASP 131 GLU 133 -1.45323 - 76 ASP 131 ALA 134 -0.45719 - 77 ALA 132 ALA 134 -0.90528 - 78 ALA 132 ASN 135 -0.50268 - 79 GLU 133 ASN 135 -1.13458 - 80 ASN 135 GLU 137 -1.46938 - 81 ASN 135 ALA 138 -0.57940 - 82 ALA 136 ALA 138 -1.04645 - 83 ALA 136 ASP 139 -0.47893 - 84 GLU 137 ASP 139 -1.39303 - 85 GLU 137 ARG 140 -0.48227 - 86 ALA 138 ARG 140 -1.11696 - 87 ALA 138 LYS 141 -0.54468 - 88 ASP 139 LYS 141 -1.23311 - 89 ASP 139 PHE 142 -0.51293 - 90 ARG 140 PHE 142 -0.92485 - 91 ARG 140 GLU 143 -0.58051 - 92 LYS 141 GLU 143 -1.65147 - 93 LYS 141 GLU 144 -0.41248 - 94 PHE 142 GLU 144 -0.77998 - 95 PHE 142 LEU 145 -0.34670 - 96 GLU 143 LEU 145 -1.28472 - 97 GLU 143 VAL 146 -0.37011 - 98 GLU 144 VAL 146 -0.77451 - 99 GLU 144 GLN 147 -0.35749 -100 LEU 145 GLN 147 -1.08636 -101 LEU 145 THR 148 -0.41402 -102 VAL 146 THR 148 -0.74406 -103 VAL 146 ARG 149 -0.44897 -104 GLN 147 ARG 149 -1.19233 -105 GLN 147 ASN 150 -0.41710 -106 THR 148 ASN 150 -0.85224 -107 THR 148 GLN 151 -0.31228 -108 ARG 149 GLN 151 -1.29379 -109 ARG 149 GLY 152 -0.43853 -110 ASN 150 GLY 152 -1.04581 -111 ASN 150 ASP 153 -0.38555 -112 GLN 151 ASP 153 -1.19898 -113 GLN 151 HIS 154 -0.61570 -114 GLY 152 HIS 154 -1.79969 -115 GLY 152 LEU 155 -0.85527 -116 ASP 153 LEU 155 -1.41332 -117 ASP 153 LEU 156 -0.63117 -118 HIS 154 LEU 156 -1.13020 -119 HIS 154 HIS 157 -0.57717 -120 LEU 155 HIS 157 -1.05327 -121 LEU 155 SER 158 -0.48001 -122 LEU 156 SER 158 -0.87121 -123 LEU 156 THR 159 -0.46241 -124 HIS 157 THR 159 -0.94386 -125 SER 158 ARG 160 -0.62565 -126 SER 158 LYS 161 -0.43981 -127 THR 159 LYS 161 -1.39262 -128 THR 159 GLN 162 -0.37592 -129 ARG 160 GLN 162 -0.59641 -130 LYS 161 VAL 163 -1.16097 -131 LYS 161 GLU 164 -0.44100 -132 GLN 162 GLU 164 -1.01750 -133 GLN 162 GLU 165 -0.40395 -134 VAL 163 GLU 165 -1.28843 -135 VAL 163 ALA 166 -0.42841 -136 GLU 164 ALA 166 -1.06884 -137 ALA 166 ASP 168 -0.90097 -138 ALA 166 LYS 169 -0.45881 -139 GLY 167 LYS 169 -0.68396 -140 PRO 171 ASP 173 -1.23211 -141 PRO 171 ASP 174 -0.64223 -142 ALA 172 ASP 174 -1.32048 -143 ALA 172 LYS 175 -0.47186 -144 ASP 173 LYS 175 -0.88523 -145 ASP 173 THR 176 -0.30341 -146 ASP 174 THR 176 -0.85605 -147 ASP 174 ALA 177 -0.34904 -148 LYS 175 ALA 177 -0.94968 -149 LYS 175 ILE 178 -0.43511 -150 THR 176 ILE 178 -0.99215 -151 THR 176 GLU 179 -0.37723 -152 ALA 177 GLU 179 -0.96710 -153 ALA 177 SER 180 -0.47600 -154 ILE 178 SER 180 -1.28200 -155 ILE 178 ALA 181 -0.60741 -156 GLU 179 ALA 181 -1.16912 -157 GLU 179 LEU 182 -0.46278 -158 SER 180 LEU 182 -1.06857 -159 SER 180 THR 183 -0.43359 -160 ALA 181 THR 183 -1.08148 -161 ALA 181 ALA 184 -0.48006 -162 LEU 182 ALA 184 -1.12796 -163 LEU 182 LEU 185 -0.46613 -164 THR 183 LEU 185 -1.07820 -165 THR 183 GLU 186 -0.43787 -166 ALA 184 GLU 186 -1.15980 -167 ALA 184 THR 187 -0.63949 -168 LEU 185 THR 187 -1.48317 -169 LEU 185 ALA 188 -0.65015 -170 GLU 186 ALA 188 -1.21712 -171 GLU 186 LEU 189 -0.38726 -172 THR 187 LEU 189 -1.02356 -173 ALA 188 LYS 190 -0.67296 -174 ASP 193 ALA 195 -0.99388 -175 ASP 193 ALA 196 -0.41060 -176 LYS 194 ALA 196 -1.26102 -177 LYS 194 ILE 197 -0.61543 -178 ALA 195 ILE 197 -1.31429 -179 ALA 195 GLU 198 -0.78047 -180 ALA 196 GLU 198 -1.33234 -181 ALA 196 ALA 199 -0.53078 -182 ILE 197 ALA 199 -0.99437 -183 ILE 197 LYS 200 -0.54265 -184 GLU 198 LYS 200 -1.28588 -185 GLU 198 MET 201 -0.41125 -186 ALA 199 MET 201 -0.84261 -187 ALA 199 GLN 202 -0.37370 -188 LYS 200 GLN 202 -1.36213 -189 LYS 200 GLU 203 -0.49096 -190 MET 201 GLU 203 -1.21111 -191 MET 201 LEU 204 -0.57148 -192 GLN 202 LEU 204 -1.67698 -193 GLN 202 ALA 205 -0.84591 -194 GLU 203 ALA 205 -1.43366 -195 GLU 203 GLN 206 -0.40013 -196 LEU 204 GLN 206 -0.91013 -197 LEU 204 VAL 207 -0.34827 -198 ALA 205 VAL 207 -0.64911 -199 SER 208 LYS 210 -0.95857 -200 SER 208 LEU 211 -0.44181 -201 GLN 209 LEU 211 -0.98835 -202 GLN 209 MET 212 -0.40911 -203 LYS 210 MET 212 -1.26475 -204 LYS 210 GLU 213 -0.53200 -205 LEU 211 GLU 213 -1.32894 -206 LEU 211 ILE 214 -0.76101 -207 MET 212 ILE 214 -1.37764 -208 MET 212 ALA 215 -0.58582 -209 GLU 213 ALA 215 -0.97235 -Helix 1 121 135 -Helix 2 136 160 -Helix 3 171 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 46 52 73 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 47 53 74 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 136 - helix 137 161 - helix 172 191 - helix 194 209 - helix 210 216 - roznica 0.362205642893427 1 - roznica 0.362344756245033 1 - roznica 0.362490166088579 1 - roznica 0.362641832056805 1 - roznica 0.362799711791272 1 - roznica 0.362963760218977 1 - roznica 0.363133928808085 1 - roznica 0.363310164834237 1 - roznica 0.363492410646628 1 - roznica 0.363680602957036 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 GLY 95 LYS 115 -162 ILE 96 THR 113 -163 ILE 96 ILE 114 -164 ILE 96 LYS 115 -165 LEU 97 ILE 112 -166 LEU 97 THR 113 -167 HIS 98 LYS 111 -168 HIS 98 ILE 112 -169 HIS 98 THR 113 -170 VAL 99 GLN 110 -171 VAL 99 LYS 111 -172 SER 100 GLU 109 -173 SER 100 GLN 110 -174 ALA 101 LYS 108 -175 ALA 101 GLU 109 -176 LYS 102 LYS 104 -177 LYS 102 SER 106 -178 LYS 102 GLY 107 -179 LYS 102 LYS 108 -180 ASP 103 ASN 105 -181 ASP 103 SER 106 -182 LYS 104 SER 106 -183 ASN 105 GLY 107 -184 ILE 114 ALA 116 -185 LYS 115 SER 117 -186 ALA 116 SER 118 -187 LEU 120 GLU 122 -188 LEU 120 ASP 123 -189 LEU 120 GLU 124 -190 ASN 121 ASP 123 -191 ASN 121 GLU 124 -192 ASN 121 ILE 125 -193 GLU 122 GLU 124 -194 GLU 122 ILE 125 -195 GLU 122 GLN 126 -196 ASP 123 ILE 125 -197 ASP 123 GLN 126 -198 ASP 123 LYS 127 -199 GLU 124 GLN 126 -200 GLU 124 LYS 127 -201 ILE 125 LYS 127 -202 ILE 125 MET 128 -203 GLN 126 MET 128 -204 GLN 126 VAL 129 -205 GLN 126 ARG 130 -206 LYS 127 VAL 129 -207 LYS 127 ARG 130 -208 LYS 127 ASP 131 -209 MET 128 ARG 130 -210 MET 128 ASP 131 -211 VAL 129 ASP 131 -212 VAL 129 ALA 132 -213 ARG 130 ALA 132 -214 ARG 130 GLU 133 -215 ASP 131 GLU 133 -216 ASP 131 ALA 134 -217 ASP 131 ASN 135 -218 ALA 132 ALA 134 -219 ALA 132 ASN 135 -220 GLU 133 ASN 135 -221 ALA 134 ALA 136 -222 ASN 135 GLU 137 -223 ASN 135 ALA 138 -224 ASN 135 ASP 139 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 ALA 138 ARG 140 -230 ALA 138 LYS 141 -231 ALA 138 PHE 142 -232 ASP 139 LYS 141 -233 ASP 139 PHE 142 -234 ASP 139 GLU 143 -235 ARG 140 PHE 142 -236 ARG 140 GLU 143 -237 LYS 141 GLU 143 -238 LYS 141 GLU 144 -239 PHE 142 GLU 144 -240 PHE 142 LEU 145 -241 GLU 143 LEU 145 -242 GLU 143 VAL 146 -243 GLU 144 VAL 146 -244 GLU 144 GLN 147 -245 LEU 145 GLN 147 -246 LEU 145 THR 148 -247 LEU 145 ARG 149 -248 VAL 146 THR 148 -249 VAL 146 ARG 149 -250 VAL 146 ASN 150 -251 GLN 147 ARG 149 -252 GLN 147 ASN 150 -253 THR 148 ASN 150 -254 THR 148 GLN 151 -255 ARG 149 GLN 151 -256 ARG 149 GLY 152 -257 ASN 150 GLY 152 -258 ASN 150 ASP 153 -259 GLN 151 ASP 153 -260 GLN 151 HIS 154 -261 GLN 151 LEU 155 -262 GLY 152 HIS 154 -263 GLY 152 LEU 155 -264 GLY 152 LEU 156 -265 ASP 153 LEU 155 -266 ASP 153 LEU 156 -267 ASP 153 HIS 157 -268 HIS 154 LEU 156 -269 HIS 154 HIS 157 -270 HIS 154 SER 158 -271 LEU 155 HIS 157 -272 LEU 155 SER 158 -273 LEU 155 THR 159 -274 LEU 156 SER 158 -275 LEU 156 THR 159 -276 HIS 157 THR 159 -277 HIS 157 ARG 160 -278 SER 158 ARG 160 -279 SER 158 LYS 161 -280 SER 158 GLN 162 -281 THR 159 LYS 161 -282 THR 159 GLN 162 -283 ARG 160 GLN 162 -284 ARG 160 VAL 163 -285 LYS 161 VAL 163 -286 LYS 161 GLU 164 -287 GLN 162 GLU 164 -288 GLN 162 GLU 165 -289 VAL 163 GLU 165 -290 VAL 163 ALA 166 -291 GLU 164 ALA 166 -292 GLU 165 GLY 167 -293 ALA 166 ASP 168 -294 ALA 166 LYS 169 -295 GLY 167 LYS 169 -296 ASP 168 LEU 170 -297 LEU 170 ALA 172 -298 LEU 170 ASP 174 -299 PRO 171 ASP 173 -300 PRO 171 ASP 174 -301 PRO 171 LYS 175 -302 ALA 172 ASP 174 -303 ALA 172 LYS 175 -304 ASP 173 LYS 175 -305 ASP 173 THR 176 -306 ASP 174 THR 176 -307 ASP 174 ALA 177 -308 LYS 175 ALA 177 -309 LYS 175 ILE 178 -310 THR 176 ILE 178 -311 THR 176 GLU 179 -312 ALA 177 GLU 179 -313 ALA 177 SER 180 -314 ALA 177 ALA 181 -315 ILE 178 SER 180 -316 ILE 178 ALA 181 -317 ILE 178 LEU 182 -318 GLU 179 ALA 181 -319 GLU 179 LEU 182 -320 SER 180 LEU 182 -321 SER 180 THR 183 -322 ALA 181 THR 183 -323 ALA 181 ALA 184 -324 LEU 182 ALA 184 -325 LEU 182 LEU 185 -326 THR 183 LEU 185 -327 THR 183 GLU 186 -328 THR 183 THR 187 -329 ALA 184 GLU 186 -330 ALA 184 THR 187 -331 ALA 184 ALA 188 -332 LEU 185 THR 187 -333 LEU 185 ALA 188 -334 GLU 186 ALA 188 -335 GLU 186 LEU 189 -336 THR 187 LEU 189 -337 THR 187 LYS 190 -338 ALA 188 LYS 190 -339 LEU 189 GLY 191 -340 GLY 191 ASP 193 -341 GLU 192 LYS 194 -342 ASP 193 ALA 195 -343 ASP 193 ALA 196 -344 LYS 194 ALA 196 -345 LYS 194 ILE 197 -346 LYS 194 GLU 198 -347 ALA 195 ILE 197 -348 ALA 195 GLU 198 -349 ALA 195 ALA 199 -350 ALA 196 GLU 198 -351 ALA 196 ALA 199 -352 ALA 196 LYS 200 -353 ILE 197 ALA 199 -354 ILE 197 LYS 200 -355 ILE 197 MET 201 -356 GLU 198 LYS 200 -357 GLU 198 MET 201 -358 ALA 199 MET 201 -359 ALA 199 GLN 202 -360 LYS 200 GLN 202 -361 LYS 200 GLU 203 -362 MET 201 GLU 203 -363 MET 201 LEU 204 -364 MET 201 ALA 205 -365 GLN 202 LEU 204 -366 GLN 202 ALA 205 -367 GLN 202 GLN 206 -368 GLU 203 ALA 205 -369 GLU 203 GLN 206 -370 LEU 204 GLN 206 -371 LEU 204 VAL 207 -372 ALA 205 VAL 207 -373 ALA 205 SER 208 -374 GLN 206 SER 208 -375 VAL 207 GLN 209 -376 SER 208 LYS 210 -377 SER 208 LEU 211 -378 GLN 209 LEU 211 -379 GLN 209 MET 212 -380 LYS 210 MET 212 -381 LYS 210 GLU 213 -382 LYS 210 ILE 214 -383 LEU 211 GLU 213 -384 LEU 211 ILE 214 -385 LEU 211 ALA 215 -386 MET 212 ILE 214 -387 MET 212 ALA 215 -388 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.688538618998 - VDW energy between peptide-group centers: -393.020438338333 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.43093 - 2 VAL 7 ASN 28 -0.56789 - 3 VAL 7 THR 29 -0.55919 - 4 PRO 9 LYS 27 -0.37172 - 5 LEU 10 ALA 26 -0.39614 - 6 LEU 10 GLN 55 -0.50081 - 7 LEU 10 GLY 56 -0.31166 - 8 SER 11 ILE 25 -0.74640 - 9 SER 11 GLN 55 -0.82701 - 10 LEU 12 THR 23 -0.48507 - 11 LEU 12 LEU 24 -0.41273 - 12 LEU 12 LEU 54 -0.64801 - 13 GLY 13 MET 21 -0.34647 - 14 GLY 13 THR 22 -0.43956 - 15 GLY 13 VAL 53 -0.57507 - 16 ILE 14 MET 21 -0.43963 - 17 GLU 15 GLY 19 -0.45483 - 18 GLU 15 VAL 20 -0.92415 - 19 THR 16 GLY 18 -1.18768 - 20 GLY 19 ARG 60 -0.63877 - 21 VAL 20 LYS 59 -0.41707 - 22 VAL 20 ARG 60 -0.54661 - 23 ALA 26 ASN 28 -0.50826 - 24 PRO 32 ILE 91 -0.35573 - 25 THR 33 ASP 90 -0.47238 - 26 LYS 34 THR 88 -0.32195 - 27 LYS 34 PHE 89 -0.49272 - 28 HIS 35 THR 88 -0.45404 - 29 SER 36 VAL 87 -0.37435 - 30 PHE 39 ARG 219 -0.68434 - 31 SER 40 LEU 220 -0.34220 - 32 THR 41 ARG 80 -0.30930 - 33 THR 41 LEU 220 -0.31058 - 34 GLU 43 ASN 45 -0.79114 - 35 GLU 43 PRO 79 -0.45495 - 36 SER 47 ASP 73 -0.34041 - 37 SER 47 GLY 74 -0.33484 - 38 ALA 48 LEU 72 -0.49154 - 39 VAL 49 ASN 71 -0.30196 - 40 VAL 49 THR 223 -0.74817 - 41 SER 50 PHE 70 -0.85499 - 42 ILE 51 GLN 69 -1.06887 - 43 HIS 52 GLY 68 -0.58780 - 44 VAL 53 SER 66 -0.83442 - 45 LEU 54 ASN 64 -0.32803 - 46 LEU 54 LYS 65 -0.54062 - 47 GLN 55 ASN 64 -0.30454 - 48 ARG 60 ALA 62 -0.87775 - 49 ALA 61 ASP 63 -0.93215 - 50 ILE 85 ALA 101 -0.41614 - 51 GLU 86 ALA 101 -0.32392 - 52 PHE 89 HIS 98 -0.39603 - 53 ASP 90 LEU 97 -0.59761 - 54 ILE 91 GLY 95 -0.43194 - 55 ILE 91 ILE 96 -0.44963 - 56 ASP 92 ASP 94 -0.78223 - 57 GLY 95 LYS 115 -0.31987 - 58 ILE 96 ILE 114 -0.35455 - 59 LEU 97 THR 113 -0.59784 - 60 HIS 98 ILE 112 -0.62429 - 61 VAL 99 LYS 111 -0.50058 - 62 SER 100 GLU 109 -0.34566 - 63 SER 100 GLN 110 -0.53695 - 64 ALA 101 LYS 108 -0.30016 - 65 LYS 102 GLY 107 -0.44299 - 66 ASP 103 ASN 105 -0.73468 - 67 LYS 115 SER 117 -0.93956 - 68 LEU 120 GLU 124 -0.43297 - 69 ASN 121 ASP 123 -1.04110 - 70 ASN 121 GLU 124 -0.56243 - 71 GLU 122 GLU 124 -1.34392 - 72 GLU 122 ILE 125 -0.59274 - 73 ASP 123 ILE 125 -1.30308 - 74 ASP 123 GLN 126 -0.59687 - 75 GLU 124 GLN 126 -1.64545 - 76 GLU 124 LYS 127 -0.68775 - 77 ILE 125 LYS 127 -1.28709 - 78 ILE 125 MET 128 -0.38325 - 79 GLN 126 MET 128 -1.11953 - 80 GLN 126 VAL 129 -0.59708 - 81 LYS 127 VAL 129 -1.46730 - 82 LYS 127 ARG 130 -0.48519 - 83 MET 128 ARG 130 -0.77978 - 84 MET 128 ASP 131 -0.42368 - 85 VAL 129 ASP 131 -1.05187 - 86 VAL 129 ALA 132 -0.31011 - 87 ARG 130 ALA 132 -0.64195 - 88 ARG 130 GLU 133 -0.33298 - 89 ASP 131 GLU 133 -1.45556 - 90 ASP 131 ALA 134 -0.45654 - 91 ALA 132 ALA 134 -0.90643 - 92 ALA 132 ASN 135 -0.50731 - 93 GLU 133 ASN 135 -1.14839 - 94 ASN 135 GLU 137 -1.45719 - 95 ASN 135 ALA 138 -0.57606 - 96 ALA 136 ALA 138 -1.05170 - 97 ALA 136 ASP 139 -0.47933 - 98 GLU 137 ASP 139 -1.39936 - 99 GLU 137 ARG 140 -0.48552 -100 ALA 138 ARG 140 -1.11902 -101 ALA 138 LYS 141 -0.54593 -102 ASP 139 LYS 141 -1.23448 -103 ASP 139 PHE 142 -0.50505 -104 ARG 140 PHE 142 -0.91005 -105 ARG 140 GLU 143 -0.57412 -106 LYS 141 GLU 143 -1.64776 -107 LYS 141 GLU 144 -0.41528 -108 PHE 142 GLU 144 -0.78602 -109 PHE 142 LEU 145 -0.35023 -110 GLU 143 LEU 145 -1.31297 -111 GLU 143 VAL 146 -0.37578 -112 GLU 144 VAL 146 -0.76864 -113 GLU 144 GLN 147 -0.35757 -114 LEU 145 GLN 147 -1.08833 -115 LEU 145 THR 148 -0.41236 -116 VAL 146 THR 148 -0.73804 -117 VAL 146 ARG 149 -0.44850 -118 GLN 147 ARG 149 -1.19297 -119 GLN 147 ASN 150 -0.41747 -120 THR 148 ASN 150 -0.85048 -121 THR 148 GLN 151 -0.31335 -122 ARG 149 GLN 151 -1.30413 -123 ARG 149 GLY 152 -0.43894 -124 ASN 150 GLY 152 -1.03286 -125 ASN 150 ASP 153 -0.38087 -126 GLN 151 ASP 153 -1.17865 -127 GLN 151 HIS 154 -0.60838 -128 GLY 152 HIS 154 -1.79005 -129 GLY 152 LEU 155 -0.85109 -130 ASP 153 LEU 155 -1.40501 -131 ASP 153 LEU 156 -0.63138 -132 HIS 154 LEU 156 -1.12972 -133 HIS 154 HIS 157 -0.58165 -134 LEU 155 HIS 157 -1.06000 -135 LEU 155 SER 158 -0.48422 -136 LEU 156 SER 158 -0.87434 -137 LEU 156 THR 159 -0.46697 -138 HIS 157 THR 159 -0.94643 -139 SER 158 ARG 160 -0.61897 -140 SER 158 LYS 161 -0.43439 -141 THR 159 LYS 161 -1.37756 -142 THR 159 GLN 162 -0.37307 -143 ARG 160 GLN 162 -0.59470 -144 LYS 161 VAL 163 -1.17004 -145 LYS 161 GLU 164 -0.44498 -146 GLN 162 GLU 164 -1.01286 -147 GLN 162 GLU 165 -0.40348 -148 VAL 163 GLU 165 -1.28820 -149 VAL 163 ALA 166 -0.42913 -150 GLU 164 ALA 166 -1.08038 -151 ALA 166 ASP 168 -0.89662 -152 ALA 166 LYS 169 -0.45316 -153 GLY 167 LYS 169 -0.68111 -154 PRO 171 ASP 173 -1.24645 -155 PRO 171 ASP 174 -0.64582 -156 ALA 172 ASP 174 -1.30925 -157 ALA 172 LYS 175 -0.47157 -158 ASP 173 LYS 175 -0.88660 -159 ASP 173 THR 176 -0.30200 -160 ASP 174 THR 176 -0.85346 -161 ASP 174 ALA 177 -0.34757 -162 LYS 175 ALA 177 -0.94366 -163 LYS 175 ILE 178 -0.43119 -164 THR 176 ILE 178 -0.98293 -165 THR 176 GLU 179 -0.37528 -166 ALA 177 GLU 179 -0.96577 -167 ALA 177 SER 180 -0.47936 -168 ILE 178 SER 180 -1.29704 -169 ILE 178 ALA 181 -0.61203 -170 GLU 179 ALA 181 -1.16875 -171 GLU 179 LEU 182 -0.46378 -172 SER 180 LEU 182 -1.07209 -173 SER 180 THR 183 -0.43086 -174 ALA 181 THR 183 -1.06928 -175 ALA 181 ALA 184 -0.47736 -176 LEU 182 ALA 184 -1.12410 -177 LEU 182 LEU 185 -0.47017 -178 THR 183 LEU 185 -1.09272 -179 THR 183 GLU 186 -0.44074 -180 ALA 184 GLU 186 -1.15590 -181 ALA 184 THR 187 -0.64434 -182 LEU 185 THR 187 -1.48335 -183 LEU 185 ALA 188 -0.64756 -184 GLU 186 ALA 188 -1.21460 -185 GLU 186 LEU 189 -0.38552 -186 THR 187 LEU 189 -1.01461 -187 ALA 188 LYS 190 -0.67173 -188 ASP 193 ALA 195 -0.99383 -189 ASP 193 ALA 196 -0.40788 -190 LYS 194 ALA 196 -1.24846 -191 LYS 194 ILE 197 -0.61213 -192 ALA 195 ILE 197 -1.30878 -193 ALA 195 GLU 198 -0.78586 -194 ALA 196 GLU 198 -1.35205 -195 ALA 196 ALA 199 -0.53369 -196 ILE 197 ALA 199 -0.99583 -197 ILE 197 LYS 200 -0.54178 -198 GLU 198 LYS 200 -1.27694 -199 GLU 198 MET 201 -0.40550 -200 ALA 199 MET 201 -0.83477 -201 ALA 199 GLN 202 -0.37271 -202 LYS 200 GLN 202 -1.36692 -203 LYS 200 GLU 203 -0.49525 -204 MET 201 GLU 203 -1.21646 -205 MET 201 LEU 204 -0.57637 -206 GLN 202 LEU 204 -1.67715 -207 GLN 202 ALA 205 -0.85167 -208 GLU 203 ALA 205 -1.44254 -209 GLU 203 GLN 206 -0.39740 -210 LEU 204 GLN 206 -0.90345 -211 LEU 204 VAL 207 -0.34807 -212 ALA 205 VAL 207 -0.65293 -213 SER 208 LYS 210 -0.95933 -214 SER 208 LEU 211 -0.44090 -215 GLN 209 LEU 211 -0.99181 -216 GLN 209 MET 212 -0.40965 -217 LYS 210 MET 212 -1.25184 -218 LYS 210 GLU 213 -0.53289 -219 LEU 211 GLU 213 -1.33435 -220 LEU 211 ILE 214 -0.76211 -221 MET 212 ILE 214 -1.37066 -222 MET 212 ALA 215 -0.58410 -223 GLU 213 ALA 215 -0.96236 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.43093 - 2 VAL 7 ASN 28 -0.56789 - 3 PRO 9 LYS 27 -0.37172 - 4 LEU 10 ALA 26 -0.39614 - 5 LEU 10 GLY 56 -0.31166 - 6 SER 11 ILE 25 -0.74640 - 7 SER 11 GLN 55 -0.82701 - 8 LEU 12 THR 23 -0.48507 - 9 LEU 12 LEU 54 -0.64801 - 10 GLY 13 THR 22 -0.43956 - 11 GLY 13 VAL 53 -0.57507 - 12 ILE 14 MET 21 -0.43963 - 13 GLU 15 VAL 20 -0.92415 - 14 THR 16 GLY 18 -1.18768 - 15 GLY 19 ARG 60 -0.63877 - 16 VAL 20 LYS 59 -0.41707 - 17 ALA 26 ASN 28 -0.50826 - 18 PRO 32 ILE 91 -0.35573 - 19 THR 33 ASP 90 -0.47238 - 20 LYS 34 PHE 89 -0.49272 - 21 HIS 35 THR 88 -0.45404 - 22 SER 36 VAL 87 -0.37435 - 23 PHE 39 ARG 219 -0.68434 - 24 SER 40 LEU 220 -0.34220 - 25 THR 41 ARG 80 -0.30930 - 26 GLU 43 ASN 45 -0.79114 - 27 GLU 43 PRO 79 -0.45495 - 28 SER 47 ASP 73 -0.34041 - 29 ALA 48 LEU 72 -0.49154 - 30 VAL 49 ASN 71 -0.30196 - 31 VAL 49 THR 223 -0.74817 - 32 SER 50 PHE 70 -0.85499 - 33 ILE 51 GLN 69 -1.06887 - 34 HIS 52 GLY 68 -0.58780 - 35 VAL 53 SER 66 -0.83442 - 36 LEU 54 LYS 65 -0.54062 - 37 GLN 55 ASN 64 -0.30454 - 38 ARG 60 ALA 62 -0.87775 - 39 ALA 61 ASP 63 -0.93215 - 40 ILE 85 ALA 101 -0.41614 - 41 PHE 89 HIS 98 -0.39603 - 42 ASP 90 LEU 97 -0.59761 - 43 ILE 91 ILE 96 -0.44963 - 44 ASP 92 ASP 94 -0.78223 - 45 GLY 95 LYS 115 -0.31987 - 46 ILE 96 ILE 114 -0.35455 - 47 LEU 97 THR 113 -0.59784 - 48 HIS 98 ILE 112 -0.62429 - 49 VAL 99 LYS 111 -0.50058 - 50 SER 100 GLN 110 -0.53695 - 51 ALA 101 LYS 108 -0.30016 - 52 LYS 102 GLY 107 -0.44299 - 53 ASP 103 ASN 105 -0.73468 - 54 LYS 115 SER 117 -0.93956 - 55 LEU 120 GLU 124 -0.43297 - 56 ASN 121 ASP 123 -1.04110 - 57 ASN 121 GLU 124 -0.56243 - 58 GLU 122 GLU 124 -1.34392 - 59 GLU 122 ILE 125 -0.59274 - 60 ASP 123 ILE 125 -1.30308 - 61 ASP 123 GLN 126 -0.59687 - 62 GLU 124 GLN 126 -1.64545 - 63 GLU 124 LYS 127 -0.68775 - 64 ILE 125 LYS 127 -1.28709 - 65 ILE 125 MET 128 -0.38325 - 66 GLN 126 MET 128 -1.11953 - 67 GLN 126 VAL 129 -0.59708 - 68 LYS 127 VAL 129 -1.46730 - 69 LYS 127 ARG 130 -0.48519 - 70 MET 128 ARG 130 -0.77978 - 71 MET 128 ASP 131 -0.42368 - 72 VAL 129 ASP 131 -1.05187 - 73 VAL 129 ALA 132 -0.31011 - 74 ARG 130 ALA 132 -0.64195 - 75 ARG 130 GLU 133 -0.33298 - 76 ASP 131 GLU 133 -1.45556 - 77 ASP 131 ALA 134 -0.45654 - 78 ALA 132 ALA 134 -0.90643 - 79 ALA 132 ASN 135 -0.50731 - 80 GLU 133 ASN 135 -1.14839 - 81 ASN 135 GLU 137 -1.45719 - 82 ASN 135 ALA 138 -0.57606 - 83 ALA 136 ALA 138 -1.05170 - 84 ALA 136 ASP 139 -0.47933 - 85 GLU 137 ASP 139 -1.39936 - 86 GLU 137 ARG 140 -0.48552 - 87 ALA 138 ARG 140 -1.11902 - 88 ALA 138 LYS 141 -0.54593 - 89 ASP 139 LYS 141 -1.23448 - 90 ASP 139 PHE 142 -0.50505 - 91 ARG 140 PHE 142 -0.91005 - 92 ARG 140 GLU 143 -0.57412 - 93 LYS 141 GLU 143 -1.64776 - 94 LYS 141 GLU 144 -0.41528 - 95 PHE 142 GLU 144 -0.78602 - 96 PHE 142 LEU 145 -0.35023 - 97 GLU 143 LEU 145 -1.31297 - 98 GLU 143 VAL 146 -0.37578 - 99 GLU 144 VAL 146 -0.76864 -100 GLU 144 GLN 147 -0.35757 -101 LEU 145 GLN 147 -1.08833 -102 LEU 145 THR 148 -0.41236 -103 VAL 146 THR 148 -0.73804 -104 VAL 146 ARG 149 -0.44850 -105 GLN 147 ARG 149 -1.19297 -106 GLN 147 ASN 150 -0.41747 -107 THR 148 ASN 150 -0.85048 -108 THR 148 GLN 151 -0.31335 -109 ARG 149 GLN 151 -1.30413 -110 ARG 149 GLY 152 -0.43894 -111 ASN 150 GLY 152 -1.03286 -112 ASN 150 ASP 153 -0.38087 -113 GLN 151 ASP 153 -1.17865 -114 GLN 151 HIS 154 -0.60838 -115 GLY 152 HIS 154 -1.79005 -116 GLY 152 LEU 155 -0.85109 -117 ASP 153 LEU 155 -1.40501 -118 ASP 153 LEU 156 -0.63138 -119 HIS 154 LEU 156 -1.12972 -120 HIS 154 HIS 157 -0.58165 -121 LEU 155 HIS 157 -1.06000 -122 LEU 155 SER 158 -0.48422 -123 LEU 156 SER 158 -0.87434 -124 LEU 156 THR 159 -0.46697 -125 HIS 157 THR 159 -0.94643 -126 SER 158 ARG 160 -0.61897 -127 SER 158 LYS 161 -0.43439 -128 THR 159 LYS 161 -1.37756 -129 THR 159 GLN 162 -0.37307 -130 ARG 160 GLN 162 -0.59470 -131 LYS 161 VAL 163 -1.17004 -132 LYS 161 GLU 164 -0.44498 -133 GLN 162 GLU 164 -1.01286 -134 GLN 162 GLU 165 -0.40348 -135 VAL 163 GLU 165 -1.28820 -136 VAL 163 ALA 166 -0.42913 -137 GLU 164 ALA 166 -1.08038 -138 ALA 166 ASP 168 -0.89662 -139 ALA 166 LYS 169 -0.45316 -140 GLY 167 LYS 169 -0.68111 -141 PRO 171 ASP 173 -1.24645 -142 PRO 171 ASP 174 -0.64582 -143 ALA 172 ASP 174 -1.30925 -144 ALA 172 LYS 175 -0.47157 -145 ASP 173 LYS 175 -0.88660 -146 ASP 173 THR 176 -0.30200 -147 ASP 174 THR 176 -0.85346 -148 ASP 174 ALA 177 -0.34757 -149 LYS 175 ALA 177 -0.94366 -150 LYS 175 ILE 178 -0.43119 -151 THR 176 ILE 178 -0.98293 -152 THR 176 GLU 179 -0.37528 -153 ALA 177 GLU 179 -0.96577 -154 ALA 177 SER 180 -0.47936 -155 ILE 178 SER 180 -1.29704 -156 ILE 178 ALA 181 -0.61203 -157 GLU 179 ALA 181 -1.16875 -158 GLU 179 LEU 182 -0.46378 -159 SER 180 LEU 182 -1.07209 -160 SER 180 THR 183 -0.43086 -161 ALA 181 THR 183 -1.06928 -162 ALA 181 ALA 184 -0.47736 -163 LEU 182 ALA 184 -1.12410 -164 LEU 182 LEU 185 -0.47017 -165 THR 183 LEU 185 -1.09272 -166 THR 183 GLU 186 -0.44074 -167 ALA 184 GLU 186 -1.15590 -168 ALA 184 THR 187 -0.64434 -169 LEU 185 THR 187 -1.48335 -170 LEU 185 ALA 188 -0.64756 -171 GLU 186 ALA 188 -1.21460 -172 GLU 186 LEU 189 -0.38552 -173 THR 187 LEU 189 -1.01461 -174 ALA 188 LYS 190 -0.67173 -175 ASP 193 ALA 195 -0.99383 -176 ASP 193 ALA 196 -0.40788 -177 LYS 194 ALA 196 -1.24846 -178 LYS 194 ILE 197 -0.61213 -179 ALA 195 ILE 197 -1.30878 -180 ALA 195 GLU 198 -0.78586 -181 ALA 196 GLU 198 -1.35205 -182 ALA 196 ALA 199 -0.53369 -183 ILE 197 ALA 199 -0.99583 -184 ILE 197 LYS 200 -0.54178 -185 GLU 198 LYS 200 -1.27694 -186 GLU 198 MET 201 -0.40550 -187 ALA 199 MET 201 -0.83477 -188 ALA 199 GLN 202 -0.37271 -189 LYS 200 GLN 202 -1.36692 -190 LYS 200 GLU 203 -0.49525 -191 MET 201 GLU 203 -1.21646 -192 MET 201 LEU 204 -0.57637 -193 GLN 202 LEU 204 -1.67715 -194 GLN 202 ALA 205 -0.85167 -195 GLU 203 ALA 205 -1.44254 -196 GLU 203 GLN 206 -0.39740 -197 LEU 204 GLN 206 -0.90345 -198 LEU 204 VAL 207 -0.34807 -199 ALA 205 VAL 207 -0.65293 -200 SER 208 LYS 210 -0.95933 -201 SER 208 LEU 211 -0.44090 -202 GLN 209 LEU 211 -0.99181 -203 GLN 209 MET 212 -0.40965 -204 LYS 210 MET 212 -1.25184 -205 LYS 210 GLU 213 -0.53289 -206 LEU 211 GLU 213 -1.33435 -207 LEU 211 ILE 214 -0.76211 -208 MET 212 ILE 214 -1.37066 -209 MET 212 ALA 215 -0.58410 -210 GLU 213 ALA 215 -0.96236 -Helix 1 121 135 -Helix 2 136 160 -Helix 3 171 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 46 52 73 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 47 53 74 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 136 - helix 137 161 - helix 172 191 - helix 194 209 - helix 210 216 - roznica 0.363874726263391 1 - roznica 0.364074649791473 1 - roznica 0.364280289485751 1 - roznica 0.364491553302583 1 - roznica 0.364708340788203 1 - roznica 0.364930542745245 1 - roznica 0.365158040987415 1 - roznica 0.365390708184189 1 - roznica 0.365628407791203 1 - roznica 0.365870994087229 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 GLY 95 LYS 115 -162 ILE 96 THR 113 -163 ILE 96 ILE 114 -164 ILE 96 LYS 115 -165 LEU 97 ILE 112 -166 LEU 97 THR 113 -167 HIS 98 LYS 111 -168 HIS 98 ILE 112 -169 HIS 98 THR 113 -170 VAL 99 GLN 110 -171 VAL 99 LYS 111 -172 SER 100 GLU 109 -173 SER 100 GLN 110 -174 ALA 101 LYS 108 -175 ALA 101 GLU 109 -176 LYS 102 LYS 104 -177 LYS 102 SER 106 -178 LYS 102 GLY 107 -179 LYS 102 LYS 108 -180 ASP 103 ASN 105 -181 ASP 103 SER 106 -182 LYS 104 SER 106 -183 ASN 105 GLY 107 -184 ILE 114 ALA 116 -185 LYS 115 SER 117 -186 ALA 116 SER 118 -187 LEU 120 GLU 122 -188 LEU 120 ASP 123 -189 LEU 120 GLU 124 -190 ASN 121 ASP 123 -191 ASN 121 GLU 124 -192 ASN 121 ILE 125 -193 GLU 122 GLU 124 -194 GLU 122 ILE 125 -195 GLU 122 GLN 126 -196 ASP 123 ILE 125 -197 ASP 123 GLN 126 -198 ASP 123 LYS 127 -199 GLU 124 GLN 126 -200 GLU 124 LYS 127 -201 ILE 125 LYS 127 -202 ILE 125 MET 128 -203 GLN 126 MET 128 -204 GLN 126 VAL 129 -205 GLN 126 ARG 130 -206 LYS 127 VAL 129 -207 LYS 127 ARG 130 -208 LYS 127 ASP 131 -209 MET 128 ARG 130 -210 MET 128 ASP 131 -211 VAL 129 ASP 131 -212 VAL 129 ALA 132 -213 ARG 130 ALA 132 -214 ARG 130 GLU 133 -215 ASP 131 GLU 133 -216 ASP 131 ALA 134 -217 ASP 131 ASN 135 -218 ALA 132 ALA 134 -219 ALA 132 ASN 135 -220 GLU 133 ASN 135 -221 ALA 134 ALA 136 -222 ASN 135 GLU 137 -223 ASN 135 ALA 138 -224 ASN 135 ASP 139 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 ALA 138 ARG 140 -230 ALA 138 LYS 141 -231 ALA 138 PHE 142 -232 ASP 139 LYS 141 -233 ASP 139 PHE 142 -234 ASP 139 GLU 143 -235 ARG 140 PHE 142 -236 ARG 140 GLU 143 -237 LYS 141 GLU 143 -238 LYS 141 GLU 144 -239 PHE 142 GLU 144 -240 PHE 142 LEU 145 -241 GLU 143 LEU 145 -242 GLU 143 VAL 146 -243 GLU 144 VAL 146 -244 GLU 144 GLN 147 -245 LEU 145 GLN 147 -246 LEU 145 THR 148 -247 LEU 145 ARG 149 -248 VAL 146 THR 148 -249 VAL 146 ARG 149 -250 VAL 146 ASN 150 -251 GLN 147 ARG 149 -252 GLN 147 ASN 150 -253 THR 148 ASN 150 -254 THR 148 GLN 151 -255 ARG 149 GLN 151 -256 ARG 149 GLY 152 -257 ASN 150 GLY 152 -258 ASN 150 ASP 153 -259 GLN 151 ASP 153 -260 GLN 151 HIS 154 -261 GLN 151 LEU 155 -262 GLY 152 HIS 154 -263 GLY 152 LEU 155 -264 GLY 152 LEU 156 -265 ASP 153 LEU 155 -266 ASP 153 LEU 156 -267 ASP 153 HIS 157 -268 HIS 154 LEU 156 -269 HIS 154 HIS 157 -270 HIS 154 SER 158 -271 LEU 155 HIS 157 -272 LEU 155 SER 158 -273 LEU 155 THR 159 -274 LEU 156 SER 158 -275 LEU 156 THR 159 -276 HIS 157 THR 159 -277 HIS 157 ARG 160 -278 SER 158 ARG 160 -279 SER 158 LYS 161 -280 SER 158 GLN 162 -281 THR 159 LYS 161 -282 THR 159 GLN 162 -283 ARG 160 GLN 162 -284 ARG 160 VAL 163 -285 LYS 161 VAL 163 -286 LYS 161 GLU 164 -287 GLN 162 GLU 164 -288 GLN 162 GLU 165 -289 VAL 163 GLU 165 -290 VAL 163 ALA 166 -291 GLU 164 ALA 166 -292 GLU 165 GLY 167 -293 ALA 166 ASP 168 -294 ALA 166 LYS 169 -295 GLY 167 LYS 169 -296 ASP 168 LEU 170 -297 LEU 170 ALA 172 -298 LEU 170 ASP 174 -299 PRO 171 ASP 173 -300 PRO 171 ASP 174 -301 PRO 171 LYS 175 -302 ALA 172 ASP 174 -303 ALA 172 LYS 175 -304 ASP 173 LYS 175 -305 ASP 173 THR 176 -306 ASP 174 THR 176 -307 ASP 174 ALA 177 -308 LYS 175 ALA 177 -309 LYS 175 ILE 178 -310 THR 176 ILE 178 -311 THR 176 GLU 179 -312 ALA 177 GLU 179 -313 ALA 177 SER 180 -314 ALA 177 ALA 181 -315 ILE 178 SER 180 -316 ILE 178 ALA 181 -317 ILE 178 LEU 182 -318 GLU 179 ALA 181 -319 GLU 179 LEU 182 -320 SER 180 LEU 182 -321 SER 180 THR 183 -322 ALA 181 THR 183 -323 ALA 181 ALA 184 -324 LEU 182 ALA 184 -325 LEU 182 LEU 185 -326 THR 183 LEU 185 -327 THR 183 GLU 186 -328 THR 183 THR 187 -329 ALA 184 GLU 186 -330 ALA 184 THR 187 -331 ALA 184 ALA 188 -332 LEU 185 THR 187 -333 LEU 185 ALA 188 -334 GLU 186 ALA 188 -335 GLU 186 LEU 189 -336 THR 187 LEU 189 -337 THR 187 LYS 190 -338 ALA 188 LYS 190 -339 LEU 189 GLY 191 -340 GLY 191 ASP 193 -341 GLU 192 LYS 194 -342 ASP 193 ALA 195 -343 ASP 193 ALA 196 -344 LYS 194 ALA 196 -345 LYS 194 ILE 197 -346 LYS 194 GLU 198 -347 ALA 195 ILE 197 -348 ALA 195 GLU 198 -349 ALA 195 ALA 199 -350 ALA 196 GLU 198 -351 ALA 196 ALA 199 -352 ALA 196 LYS 200 -353 ILE 197 ALA 199 -354 ILE 197 LYS 200 -355 ILE 197 MET 201 -356 GLU 198 LYS 200 -357 GLU 198 MET 201 -358 ALA 199 MET 201 -359 ALA 199 GLN 202 -360 LYS 200 GLN 202 -361 LYS 200 GLU 203 -362 MET 201 GLU 203 -363 MET 201 LEU 204 -364 MET 201 ALA 205 -365 GLN 202 LEU 204 -366 GLN 202 ALA 205 -367 GLN 202 GLN 206 -368 GLU 203 ALA 205 -369 GLU 203 GLN 206 -370 LEU 204 GLN 206 -371 LEU 204 VAL 207 -372 ALA 205 VAL 207 -373 ALA 205 SER 208 -374 GLN 206 SER 208 -375 VAL 207 GLN 209 -376 SER 208 LYS 210 -377 SER 208 LEU 211 -378 GLN 209 LEU 211 -379 GLN 209 MET 212 -380 LYS 210 MET 212 -381 LYS 210 GLU 213 -382 LYS 210 ILE 214 -383 LEU 211 GLU 213 -384 LEU 211 ILE 214 -385 LEU 211 ALA 215 -386 MET 212 ILE 214 -387 MET 212 ALA 215 -388 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.729454353510 - VDW energy between peptide-group centers: -392.941765122749 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.42816 - 2 VAL 7 ASN 28 -0.56194 - 3 VAL 7 THR 29 -0.55520 - 4 PRO 9 LYS 27 -0.37281 - 5 LEU 10 ALA 26 -0.39735 - 6 LEU 10 GLN 55 -0.50117 - 7 LEU 10 GLY 56 -0.31117 - 8 SER 11 ILE 25 -0.74052 - 9 SER 11 GLN 55 -0.83313 - 10 LEU 12 THR 23 -0.48331 - 11 LEU 12 LEU 24 -0.40788 - 12 LEU 12 LEU 54 -0.65262 - 13 GLY 13 MET 21 -0.35057 - 14 GLY 13 THR 22 -0.44221 - 15 GLY 13 VAL 53 -0.57146 - 16 ILE 14 MET 21 -0.44193 - 17 GLU 15 GLY 19 -0.45001 - 18 GLU 15 VAL 20 -0.90967 - 19 THR 16 GLY 18 -1.17211 - 20 GLY 19 ARG 60 -0.64161 - 21 VAL 20 LYS 59 -0.41906 - 22 VAL 20 ARG 60 -0.54952 - 23 ALA 26 ASN 28 -0.50698 - 24 PRO 32 ILE 91 -0.35482 - 25 THR 33 ASP 90 -0.47460 - 26 LYS 34 THR 88 -0.31921 - 27 LYS 34 PHE 89 -0.49170 - 28 HIS 35 THR 88 -0.45337 - 29 SER 36 VAL 87 -0.37526 - 30 PHE 39 ARG 219 -0.68602 - 31 SER 40 LEU 220 -0.34531 - 32 THR 41 ARG 80 -0.30722 - 33 THR 41 LEU 220 -0.31329 - 34 GLU 43 ASN 45 -0.78419 - 35 GLU 43 PRO 79 -0.46734 - 36 SER 47 ASP 73 -0.33969 - 37 SER 47 GLY 74 -0.33482 - 38 ALA 48 LEU 72 -0.49238 - 39 VAL 49 ASN 71 -0.30189 - 40 VAL 49 THR 223 -0.74550 - 41 SER 50 PHE 70 -0.85319 - 42 ILE 51 GLN 69 -1.06513 - 43 HIS 52 GLY 68 -0.58422 - 44 VAL 53 SER 66 -0.83541 - 45 LEU 54 ASN 64 -0.32657 - 46 LEU 54 LYS 65 -0.54323 - 47 GLN 55 ASN 64 -0.30325 - 48 ARG 60 ALA 62 -0.87945 - 49 ALA 61 ASP 63 -0.93435 - 50 ILE 85 ALA 101 -0.41065 - 51 GLU 86 ALA 101 -0.32240 - 52 PHE 89 HIS 98 -0.39653 - 53 ASP 90 LEU 97 -0.59722 - 54 ILE 91 GLY 95 -0.43317 - 55 ILE 91 ILE 96 -0.45015 - 56 ASP 92 ASP 94 -0.78453 - 57 GLY 95 LYS 115 -0.31728 - 58 ILE 96 ILE 114 -0.35475 - 59 LEU 97 THR 113 -0.59894 - 60 HIS 98 ILE 112 -0.62411 - 61 VAL 99 LYS 111 -0.50100 - 62 SER 100 GLU 109 -0.34449 - 63 SER 100 GLN 110 -0.54187 - 64 ALA 101 LYS 108 -0.30211 - 65 LYS 102 GLY 107 -0.44597 - 66 ASP 103 ASN 105 -0.73957 - 67 LYS 115 SER 117 -0.93129 - 68 LEU 120 GLU 124 -0.43761 - 69 ASN 121 ASP 123 -1.04094 - 70 ASN 121 GLU 124 -0.57440 - 71 GLU 122 GLU 124 -1.38486 - 72 GLU 122 ILE 125 -0.59880 - 73 ASP 123 ILE 125 -1.27266 - 74 ASP 123 GLN 126 -0.59261 - 75 GLU 124 GLN 126 -1.63330 - 76 GLU 124 LYS 127 -0.68443 - 77 ILE 125 LYS 127 -1.29809 - 78 ILE 125 MET 128 -0.38079 - 79 GLN 126 MET 128 -1.12694 - 80 GLN 126 VAL 129 -0.60094 - 81 LYS 127 VAL 129 -1.47781 - 82 LYS 127 ARG 130 -0.48754 - 83 MET 128 ARG 130 -0.78111 - 84 MET 128 ASP 131 -0.42611 - 85 VAL 129 ASP 131 -1.06479 - 86 VAL 129 ALA 132 -0.30909 - 87 ARG 130 ALA 132 -0.63252 - 88 ARG 130 GLU 133 -0.32748 - 89 ASP 131 GLU 133 -1.45361 - 90 ASP 131 ALA 134 -0.45551 - 91 ALA 132 ALA 134 -0.90769 - 92 ALA 132 ASN 135 -0.51415 - 93 GLU 133 ASN 135 -1.17619 - 94 ASN 135 GLU 137 -1.44511 - 95 ASN 135 ALA 138 -0.57037 - 96 ALA 136 ALA 138 -1.05526 - 97 ALA 136 ASP 139 -0.48119 - 98 GLU 137 ASP 139 -1.42373 - 99 GLU 137 ARG 140 -0.49151 -100 ALA 138 ARG 140 -1.12279 -101 ALA 138 LYS 141 -0.54950 -102 ASP 139 LYS 141 -1.23740 -103 ASP 139 PHE 142 -0.49479 -104 ARG 140 PHE 142 -0.89207 -105 ARG 140 GLU 143 -0.56626 -106 LYS 141 GLU 143 -1.63471 -107 LYS 141 GLU 144 -0.41730 -108 PHE 142 GLU 144 -0.79319 -109 PHE 142 LEU 145 -0.35434 -110 GLU 143 LEU 145 -1.34795 -111 GLU 143 VAL 146 -0.38257 -112 GLU 144 VAL 146 -0.76233 -113 GLU 144 GLN 147 -0.35771 -114 LEU 145 GLN 147 -1.08946 -115 LEU 145 THR 148 -0.41043 -116 VAL 146 THR 148 -0.73424 -117 VAL 146 ARG 149 -0.44780 -118 GLN 147 ARG 149 -1.19037 -119 GLN 147 ASN 150 -0.41714 -120 THR 148 ASN 150 -0.84983 -121 THR 148 GLN 151 -0.31395 -122 ARG 149 GLN 151 -1.31672 -123 ARG 149 GLY 152 -0.44098 -124 ASN 150 GLY 152 -1.02309 -125 ASN 150 ASP 153 -0.37612 -126 GLN 151 ASP 153 -1.15597 -127 GLN 151 HIS 154 -0.60049 -128 GLY 152 HIS 154 -1.77408 -129 GLY 152 LEU 155 -0.84624 -130 ASP 153 LEU 155 -1.39650 -131 ASP 153 LEU 156 -0.63235 -132 HIS 154 LEU 156 -1.13072 -133 HIS 154 HIS 157 -0.58591 -134 LEU 155 HIS 157 -1.06297 -135 LEU 155 SER 158 -0.48813 -136 LEU 156 SER 158 -0.87946 -137 LEU 156 THR 159 -0.47257 -138 HIS 157 THR 159 -0.94964 -139 SER 158 ARG 160 -0.60783 -140 SER 158 LYS 161 -0.42704 -141 THR 159 LYS 161 -1.36571 -142 THR 159 GLN 162 -0.37010 -143 ARG 160 GLN 162 -0.59197 -144 LYS 161 VAL 163 -1.18791 -145 LYS 161 GLU 164 -0.45020 -146 GLN 162 GLU 164 -1.00672 -147 GLN 162 GLU 165 -0.40188 -148 VAL 163 GLU 165 -1.28498 -149 VAL 163 ALA 166 -0.42900 -150 GLU 164 ALA 166 -1.09516 -151 ALA 166 ASP 168 -0.89570 -152 ALA 166 LYS 169 -0.44809 -153 GLY 167 LYS 169 -0.67749 -154 PRO 171 ASP 173 -1.26432 -155 PRO 171 ASP 174 -0.64956 -156 ALA 172 ASP 174 -1.29997 -157 ALA 172 LYS 175 -0.47144 -158 ASP 173 LYS 175 -0.88783 -159 ASP 173 THR 176 -0.30017 -160 ASP 174 THR 176 -0.85088 -161 ASP 174 ALA 177 -0.34584 -162 LYS 175 ALA 177 -0.93757 -163 LYS 175 ILE 178 -0.42709 -164 THR 176 ILE 178 -0.97201 -165 THR 176 GLU 179 -0.37361 -166 ALA 177 GLU 179 -0.96691 -167 ALA 177 SER 180 -0.48432 -168 ILE 178 SER 180 -1.31479 -169 ILE 178 ALA 181 -0.61731 -170 GLU 179 ALA 181 -1.17098 -171 GLU 179 LEU 182 -0.46422 -172 SER 180 LEU 182 -1.07408 -173 SER 180 THR 183 -0.42812 -174 ALA 181 THR 183 -1.06041 -175 ALA 181 ALA 184 -0.47583 -176 LEU 182 ALA 184 -1.12574 -177 LEU 182 LEU 185 -0.47469 -178 THR 183 LEU 185 -1.10723 -179 THR 183 GLU 186 -0.44330 -180 ALA 184 GLU 186 -1.15130 -181 ALA 184 THR 187 -0.64780 -182 LEU 185 THR 187 -1.48655 -183 LEU 185 ALA 188 -0.64515 -184 GLU 186 ALA 188 -1.20970 -185 GLU 186 LEU 189 -0.38366 -186 THR 187 LEU 189 -1.00771 -187 ALA 188 LYS 190 -0.67028 -188 ASP 193 ALA 195 -0.99569 -189 ASP 193 ALA 196 -0.40499 -190 LYS 194 ALA 196 -1.23338 -191 LYS 194 ILE 197 -0.60943 -192 ALA 195 ILE 197 -1.30811 -193 ALA 195 GLU 198 -0.79154 -194 ALA 196 GLU 198 -1.37282 -195 ALA 196 ALA 199 -0.53693 -196 ILE 197 ALA 199 -0.99748 -197 ILE 197 LYS 200 -0.54043 -198 GLU 198 LYS 200 -1.27023 -199 GLU 198 MET 201 -0.40039 -200 ALA 199 MET 201 -0.82827 -201 ALA 199 GLN 202 -0.37235 -202 LYS 200 GLN 202 -1.37378 -203 LYS 200 GLU 203 -0.49957 -204 MET 201 GLU 203 -1.22076 -205 MET 201 LEU 204 -0.58109 -206 GLN 202 LEU 204 -1.67554 -207 GLN 202 ALA 205 -0.85786 -208 GLU 203 ALA 205 -1.45578 -209 GLU 203 GLN 206 -0.39500 -210 LEU 204 GLN 206 -0.89672 -211 LEU 204 VAL 207 -0.34727 -212 ALA 205 VAL 207 -0.65430 -213 SER 208 LYS 210 -0.96027 -214 SER 208 LEU 211 -0.44005 -215 GLN 209 LEU 211 -0.99678 -216 GLN 209 MET 212 -0.41011 -217 LYS 210 MET 212 -1.23963 -218 LYS 210 GLU 213 -0.53366 -219 LEU 211 GLU 213 -1.34403 -220 LEU 211 ILE 214 -0.76514 -221 MET 212 ILE 214 -1.36762 -222 MET 212 ALA 215 -0.58326 -223 GLU 213 ALA 215 -0.95445 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.42816 - 2 VAL 7 ASN 28 -0.56194 - 3 PRO 9 LYS 27 -0.37281 - 4 LEU 10 ALA 26 -0.39735 - 5 LEU 10 GLY 56 -0.31117 - 6 SER 11 ILE 25 -0.74052 - 7 SER 11 GLN 55 -0.83313 - 8 LEU 12 THR 23 -0.48331 - 9 LEU 12 LEU 54 -0.65262 - 10 GLY 13 THR 22 -0.44221 - 11 GLY 13 VAL 53 -0.57146 - 12 ILE 14 MET 21 -0.44193 - 13 GLU 15 VAL 20 -0.90967 - 14 THR 16 GLY 18 -1.17211 - 15 GLY 19 ARG 60 -0.64161 - 16 VAL 20 LYS 59 -0.41906 - 17 ALA 26 ASN 28 -0.50698 - 18 PRO 32 ILE 91 -0.35482 - 19 THR 33 ASP 90 -0.47460 - 20 LYS 34 PHE 89 -0.49170 - 21 HIS 35 THR 88 -0.45337 - 22 SER 36 VAL 87 -0.37526 - 23 PHE 39 ARG 219 -0.68602 - 24 SER 40 LEU 220 -0.34531 - 25 THR 41 ARG 80 -0.30722 - 26 GLU 43 ASN 45 -0.78419 - 27 GLU 43 PRO 79 -0.46734 - 28 SER 47 ASP 73 -0.33969 - 29 ALA 48 LEU 72 -0.49238 - 30 VAL 49 ASN 71 -0.30189 - 31 VAL 49 THR 223 -0.74550 - 32 SER 50 PHE 70 -0.85319 - 33 ILE 51 GLN 69 -1.06513 - 34 HIS 52 GLY 68 -0.58422 - 35 VAL 53 SER 66 -0.83541 - 36 LEU 54 LYS 65 -0.54323 - 37 GLN 55 ASN 64 -0.30325 - 38 ARG 60 ALA 62 -0.87945 - 39 ALA 61 ASP 63 -0.93435 - 40 ILE 85 ALA 101 -0.41065 - 41 PHE 89 HIS 98 -0.39653 - 42 ASP 90 LEU 97 -0.59722 - 43 ILE 91 ILE 96 -0.45015 - 44 ASP 92 ASP 94 -0.78453 - 45 GLY 95 LYS 115 -0.31728 - 46 ILE 96 ILE 114 -0.35475 - 47 LEU 97 THR 113 -0.59894 - 48 HIS 98 ILE 112 -0.62411 - 49 VAL 99 LYS 111 -0.50100 - 50 SER 100 GLN 110 -0.54187 - 51 ALA 101 LYS 108 -0.30211 - 52 LYS 102 GLY 107 -0.44597 - 53 ASP 103 ASN 105 -0.73957 - 54 LYS 115 SER 117 -0.93129 - 55 LEU 120 GLU 124 -0.43761 - 56 ASN 121 ASP 123 -1.04094 - 57 ASN 121 GLU 124 -0.57440 - 58 GLU 122 GLU 124 -1.38486 - 59 GLU 122 ILE 125 -0.59880 - 60 ASP 123 ILE 125 -1.27266 - 61 ASP 123 GLN 126 -0.59261 - 62 GLU 124 GLN 126 -1.63330 - 63 GLU 124 LYS 127 -0.68443 - 64 ILE 125 LYS 127 -1.29809 - 65 ILE 125 MET 128 -0.38079 - 66 GLN 126 MET 128 -1.12694 - 67 GLN 126 VAL 129 -0.60094 - 68 LYS 127 VAL 129 -1.47781 - 69 LYS 127 ARG 130 -0.48754 - 70 MET 128 ARG 130 -0.78111 - 71 MET 128 ASP 131 -0.42611 - 72 VAL 129 ASP 131 -1.06479 - 73 VAL 129 ALA 132 -0.30909 - 74 ARG 130 ALA 132 -0.63252 - 75 ARG 130 GLU 133 -0.32748 - 76 ASP 131 GLU 133 -1.45361 - 77 ASP 131 ALA 134 -0.45551 - 78 ALA 132 ALA 134 -0.90769 - 79 ALA 132 ASN 135 -0.51415 - 80 GLU 133 ASN 135 -1.17619 - 81 ASN 135 GLU 137 -1.44511 - 82 ASN 135 ALA 138 -0.57037 - 83 ALA 136 ALA 138 -1.05526 - 84 ALA 136 ASP 139 -0.48119 - 85 GLU 137 ASP 139 -1.42373 - 86 GLU 137 ARG 140 -0.49151 - 87 ALA 138 ARG 140 -1.12279 - 88 ALA 138 LYS 141 -0.54950 - 89 ASP 139 LYS 141 -1.23740 - 90 ASP 139 PHE 142 -0.49479 - 91 ARG 140 PHE 142 -0.89207 - 92 ARG 140 GLU 143 -0.56626 - 93 LYS 141 GLU 143 -1.63471 - 94 LYS 141 GLU 144 -0.41730 - 95 PHE 142 GLU 144 -0.79319 - 96 PHE 142 LEU 145 -0.35434 - 97 GLU 143 LEU 145 -1.34795 - 98 GLU 143 VAL 146 -0.38257 - 99 GLU 144 VAL 146 -0.76233 -100 GLU 144 GLN 147 -0.35771 -101 LEU 145 GLN 147 -1.08946 -102 LEU 145 THR 148 -0.41043 -103 VAL 146 THR 148 -0.73424 -104 VAL 146 ARG 149 -0.44780 -105 GLN 147 ARG 149 -1.19037 -106 GLN 147 ASN 150 -0.41714 -107 THR 148 ASN 150 -0.84983 -108 THR 148 GLN 151 -0.31395 -109 ARG 149 GLN 151 -1.31672 -110 ARG 149 GLY 152 -0.44098 -111 ASN 150 GLY 152 -1.02309 -112 ASN 150 ASP 153 -0.37612 -113 GLN 151 ASP 153 -1.15597 -114 GLN 151 HIS 154 -0.60049 -115 GLY 152 HIS 154 -1.77408 -116 GLY 152 LEU 155 -0.84624 -117 ASP 153 LEU 155 -1.39650 -118 ASP 153 LEU 156 -0.63235 -119 HIS 154 LEU 156 -1.13072 -120 HIS 154 HIS 157 -0.58591 -121 LEU 155 HIS 157 -1.06297 -122 LEU 155 SER 158 -0.48813 -123 LEU 156 SER 158 -0.87946 -124 LEU 156 THR 159 -0.47257 -125 HIS 157 THR 159 -0.94964 -126 SER 158 ARG 160 -0.60783 -127 SER 158 LYS 161 -0.42704 -128 THR 159 LYS 161 -1.36571 -129 THR 159 GLN 162 -0.37010 -130 ARG 160 GLN 162 -0.59197 -131 LYS 161 VAL 163 -1.18791 -132 LYS 161 GLU 164 -0.45020 -133 GLN 162 GLU 164 -1.00672 -134 GLN 162 GLU 165 -0.40188 -135 VAL 163 GLU 165 -1.28498 -136 VAL 163 ALA 166 -0.42900 -137 GLU 164 ALA 166 -1.09516 -138 ALA 166 ASP 168 -0.89570 -139 ALA 166 LYS 169 -0.44809 -140 GLY 167 LYS 169 -0.67749 -141 PRO 171 ASP 173 -1.26432 -142 PRO 171 ASP 174 -0.64956 -143 ALA 172 ASP 174 -1.29997 -144 ALA 172 LYS 175 -0.47144 -145 ASP 173 LYS 175 -0.88783 -146 ASP 173 THR 176 -0.30017 -147 ASP 174 THR 176 -0.85088 -148 ASP 174 ALA 177 -0.34584 -149 LYS 175 ALA 177 -0.93757 -150 LYS 175 ILE 178 -0.42709 -151 THR 176 ILE 178 -0.97201 -152 THR 176 GLU 179 -0.37361 -153 ALA 177 GLU 179 -0.96691 -154 ALA 177 SER 180 -0.48432 -155 ILE 178 SER 180 -1.31479 -156 ILE 178 ALA 181 -0.61731 -157 GLU 179 ALA 181 -1.17098 -158 GLU 179 LEU 182 -0.46422 -159 SER 180 LEU 182 -1.07408 -160 SER 180 THR 183 -0.42812 -161 ALA 181 THR 183 -1.06041 -162 ALA 181 ALA 184 -0.47583 -163 LEU 182 ALA 184 -1.12574 -164 LEU 182 LEU 185 -0.47469 -165 THR 183 LEU 185 -1.10723 -166 THR 183 GLU 186 -0.44330 -167 ALA 184 GLU 186 -1.15130 -168 ALA 184 THR 187 -0.64780 -169 LEU 185 THR 187 -1.48655 -170 LEU 185 ALA 188 -0.64515 -171 GLU 186 ALA 188 -1.20970 -172 GLU 186 LEU 189 -0.38366 -173 THR 187 LEU 189 -1.00771 -174 ALA 188 LYS 190 -0.67028 -175 ASP 193 ALA 195 -0.99569 -176 ASP 193 ALA 196 -0.40499 -177 LYS 194 ALA 196 -1.23338 -178 LYS 194 ILE 197 -0.60943 -179 ALA 195 ILE 197 -1.30811 -180 ALA 195 GLU 198 -0.79154 -181 ALA 196 GLU 198 -1.37282 -182 ALA 196 ALA 199 -0.53693 -183 ILE 197 ALA 199 -0.99748 -184 ILE 197 LYS 200 -0.54043 -185 GLU 198 LYS 200 -1.27023 -186 GLU 198 MET 201 -0.40039 -187 ALA 199 MET 201 -0.82827 -188 ALA 199 GLN 202 -0.37235 -189 LYS 200 GLN 202 -1.37378 -190 LYS 200 GLU 203 -0.49957 -191 MET 201 GLU 203 -1.22076 -192 MET 201 LEU 204 -0.58109 -193 GLN 202 LEU 204 -1.67554 -194 GLN 202 ALA 205 -0.85786 -195 GLU 203 ALA 205 -1.45578 -196 GLU 203 GLN 206 -0.39500 -197 LEU 204 GLN 206 -0.89672 -198 LEU 204 VAL 207 -0.34727 -199 ALA 205 VAL 207 -0.65430 -200 SER 208 LYS 210 -0.96027 -201 SER 208 LEU 211 -0.44005 -202 GLN 209 LEU 211 -0.99678 -203 GLN 209 MET 212 -0.41011 -204 LYS 210 MET 212 -1.23963 -205 LYS 210 GLU 213 -0.53366 -206 LEU 211 GLU 213 -1.34403 -207 LEU 211 ILE 214 -0.76514 -208 MET 212 ILE 214 -1.36762 -209 MET 212 ALA 215 -0.58326 -210 GLU 213 ALA 215 -0.95445 -Helix 1 121 135 -Helix 2 136 160 -Helix 3 171 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 46 52 73 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 47 53 74 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 136 - helix 137 161 - helix 172 191 - helix 194 209 - helix 210 216 - roznica 0.366118393793884 1 - roznica 0.366370361447628 1 - roznica 0.366626724750300 1 - roznica 0.366887303186626 1 - roznica 0.367151908439678 1 - roznica 0.367420344875902 1 - roznica 0.367692410069800 1 - roznica 0.367967895379016 1 - roznica 0.368246586537961 1 - roznica 0.368528264273509 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 GLY 95 LYS 115 -162 ILE 96 THR 113 -163 ILE 96 ILE 114 -164 ILE 96 LYS 115 -165 LEU 97 ILE 112 -166 LEU 97 THR 113 -167 HIS 98 LYS 111 -168 HIS 98 ILE 112 -169 HIS 98 THR 113 -170 VAL 99 GLN 110 -171 VAL 99 LYS 111 -172 SER 100 GLU 109 -173 SER 100 GLN 110 -174 ALA 101 LYS 108 -175 ALA 101 GLU 109 -176 LYS 102 LYS 104 -177 LYS 102 SER 106 -178 LYS 102 GLY 107 -179 LYS 102 LYS 108 -180 ASP 103 ASN 105 -181 ASP 103 SER 106 -182 LYS 104 SER 106 -183 ASN 105 GLY 107 -184 ILE 114 ALA 116 -185 LYS 115 SER 117 -186 ALA 116 SER 118 -187 LEU 120 GLU 122 -188 LEU 120 ASP 123 -189 LEU 120 GLU 124 -190 ASN 121 ASP 123 -191 ASN 121 GLU 124 -192 ASN 121 ILE 125 -193 GLU 122 GLU 124 -194 GLU 122 ILE 125 -195 GLU 122 GLN 126 -196 ASP 123 ILE 125 -197 ASP 123 GLN 126 -198 ASP 123 LYS 127 -199 GLU 124 GLN 126 -200 GLU 124 LYS 127 -201 ILE 125 LYS 127 -202 ILE 125 MET 128 -203 GLN 126 MET 128 -204 GLN 126 VAL 129 -205 GLN 126 ARG 130 -206 LYS 127 VAL 129 -207 LYS 127 ARG 130 -208 LYS 127 ASP 131 -209 MET 128 ARG 130 -210 MET 128 ASP 131 -211 VAL 129 ASP 131 -212 VAL 129 ALA 132 -213 ARG 130 ALA 132 -214 ARG 130 GLU 133 -215 ASP 131 GLU 133 -216 ASP 131 ALA 134 -217 ASP 131 ASN 135 -218 ALA 132 ALA 134 -219 ALA 132 ASN 135 -220 GLU 133 ASN 135 -221 ALA 134 ALA 136 -222 ASN 135 GLU 137 -223 ASN 135 ALA 138 -224 ASN 135 ASP 139 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 ALA 138 ARG 140 -230 ALA 138 LYS 141 -231 ALA 138 PHE 142 -232 ASP 139 LYS 141 -233 ASP 139 PHE 142 -234 ASP 139 GLU 143 -235 ARG 140 PHE 142 -236 ARG 140 GLU 143 -237 LYS 141 GLU 143 -238 LYS 141 GLU 144 -239 PHE 142 GLU 144 -240 PHE 142 LEU 145 -241 GLU 143 LEU 145 -242 GLU 143 VAL 146 -243 GLU 144 VAL 146 -244 GLU 144 GLN 147 -245 LEU 145 GLN 147 -246 LEU 145 THR 148 -247 LEU 145 ARG 149 -248 VAL 146 THR 148 -249 VAL 146 ARG 149 -250 VAL 146 ASN 150 -251 GLN 147 ARG 149 -252 GLN 147 ASN 150 -253 THR 148 ASN 150 -254 THR 148 GLN 151 -255 ARG 149 GLN 151 -256 ARG 149 GLY 152 -257 ASN 150 GLY 152 -258 ASN 150 ASP 153 -259 GLN 151 ASP 153 -260 GLN 151 HIS 154 -261 GLN 151 LEU 155 -262 GLY 152 HIS 154 -263 GLY 152 LEU 155 -264 GLY 152 LEU 156 -265 ASP 153 LEU 155 -266 ASP 153 LEU 156 -267 ASP 153 HIS 157 -268 HIS 154 LEU 156 -269 HIS 154 HIS 157 -270 HIS 154 SER 158 -271 LEU 155 HIS 157 -272 LEU 155 SER 158 -273 LEU 155 THR 159 -274 LEU 156 SER 158 -275 LEU 156 THR 159 -276 HIS 157 THR 159 -277 HIS 157 ARG 160 -278 SER 158 ARG 160 -279 SER 158 LYS 161 -280 SER 158 GLN 162 -281 THR 159 LYS 161 -282 THR 159 GLN 162 -283 ARG 160 GLN 162 -284 ARG 160 VAL 163 -285 LYS 161 VAL 163 -286 LYS 161 GLU 164 -287 GLN 162 GLU 164 -288 GLN 162 GLU 165 -289 VAL 163 GLU 165 -290 VAL 163 ALA 166 -291 GLU 164 ALA 166 -292 GLU 165 GLY 167 -293 ALA 166 ASP 168 -294 ALA 166 LYS 169 -295 GLY 167 LYS 169 -296 ASP 168 LEU 170 -297 LEU 170 ALA 172 -298 LEU 170 ASP 173 -299 LEU 170 ASP 174 -300 PRO 171 ASP 173 -301 PRO 171 ASP 174 -302 PRO 171 LYS 175 -303 ALA 172 ASP 174 -304 ALA 172 LYS 175 -305 ASP 173 LYS 175 -306 ASP 173 THR 176 -307 ASP 174 THR 176 -308 ASP 174 ALA 177 -309 LYS 175 ALA 177 -310 LYS 175 ILE 178 -311 THR 176 ILE 178 -312 THR 176 GLU 179 -313 ALA 177 GLU 179 -314 ALA 177 SER 180 -315 ALA 177 ALA 181 -316 ILE 178 SER 180 -317 ILE 178 ALA 181 -318 ILE 178 LEU 182 -319 GLU 179 ALA 181 -320 GLU 179 LEU 182 -321 SER 180 LEU 182 -322 SER 180 THR 183 -323 ALA 181 THR 183 -324 ALA 181 ALA 184 -325 LEU 182 ALA 184 -326 LEU 182 LEU 185 -327 THR 183 LEU 185 -328 THR 183 GLU 186 -329 THR 183 THR 187 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ALA 196 LYS 200 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 ILE 197 MET 201 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLN 202 GLN 206 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 ALA 205 SER 208 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -211.858251210068 - VDW energy between peptide-group centers: -392.650593254769 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.42524 - 2 VAL 7 ASN 28 -0.55656 - 3 VAL 7 THR 29 -0.55163 - 4 PRO 9 LYS 27 -0.37373 - 5 LEU 10 ALA 26 -0.39851 - 6 LEU 10 GLN 55 -0.50086 - 7 LEU 10 GLY 56 -0.31056 - 8 SER 11 ILE 25 -0.73335 - 9 SER 11 GLN 55 -0.83975 - 10 LEU 12 THR 23 -0.48163 - 11 LEU 12 LEU 24 -0.40259 - 12 LEU 12 LEU 54 -0.65696 - 13 GLY 13 MET 21 -0.35573 - 14 GLY 13 THR 22 -0.44602 - 15 GLY 13 VAL 53 -0.56784 - 16 ILE 14 MET 21 -0.44482 - 17 GLU 15 GLY 19 -0.44487 - 18 GLU 15 VAL 20 -0.89444 - 19 THR 16 GLY 18 -1.15705 - 20 GLY 19 ARG 60 -0.64294 - 21 VAL 20 LYS 59 -0.42205 - 22 VAL 20 ARG 60 -0.55281 - 23 ALA 26 ASN 28 -0.50613 - 24 PRO 32 ILE 91 -0.35338 - 25 THR 33 ASP 90 -0.47675 - 26 LYS 34 THR 88 -0.31643 - 27 LYS 34 PHE 89 -0.49020 - 28 HIS 35 THR 88 -0.45235 - 29 SER 36 VAL 87 -0.37587 - 30 PHE 39 ARG 219 -0.68749 - 31 SER 40 LEU 220 -0.34899 - 32 THR 41 ARG 80 -0.30498 - 33 THR 41 LEU 220 -0.31757 - 34 GLU 43 ASN 45 -0.77711 - 35 GLU 43 PRO 79 -0.48354 - 36 SER 47 ASP 73 -0.33788 - 37 SER 47 GLY 74 -0.33524 - 38 ALA 48 LEU 72 -0.49434 - 39 VAL 49 ASN 71 -0.30148 - 40 VAL 49 THR 223 -0.74401 - 41 SER 50 PHE 70 -0.85105 - 42 ILE 51 GLN 69 -1.06103 - 43 HIS 52 GLY 68 -0.58018 - 44 VAL 53 SER 66 -0.83483 - 45 LEU 54 ASN 64 -0.32522 - 46 LEU 54 LYS 65 -0.54466 - 47 GLN 55 ASN 64 -0.30210 - 48 ARG 60 ALA 62 -0.88183 - 49 ALA 61 ASP 63 -0.93825 - 50 ILE 85 ALA 101 -0.40276 - 51 GLU 86 ALA 101 -0.32106 - 52 PHE 89 HIS 98 -0.39697 - 53 ASP 90 LEU 97 -0.59681 - 54 ILE 91 GLY 95 -0.43509 - 55 ILE 91 ILE 96 -0.45094 - 56 ASP 92 ASP 94 -0.78731 - 57 GLY 95 LYS 115 -0.31460 - 58 ILE 96 ILE 114 -0.35491 - 59 LEU 97 THR 113 -0.60026 - 60 HIS 98 ILE 112 -0.62358 - 61 VAL 99 LYS 111 -0.50159 - 62 SER 100 GLU 109 -0.34355 - 63 SER 100 GLN 110 -0.54801 - 64 ALA 101 LYS 108 -0.30399 - 65 LYS 102 GLY 107 -0.44778 - 66 ASP 103 ASN 105 -0.74588 - 67 LYS 115 SER 117 -0.92310 - 68 LEU 120 GLU 124 -0.44265 - 69 ASN 121 ASP 123 -1.03949 - 70 ASN 121 GLU 124 -0.59137 - 71 GLU 122 GLU 124 -1.44122 - 72 GLU 122 ILE 125 -0.60551 - 73 ASP 123 ILE 125 -1.23727 - 74 ASP 123 GLN 126 -0.58699 - 75 GLU 124 GLN 126 -1.61775 - 76 GLU 124 LYS 127 -0.68165 - 77 ILE 125 LYS 127 -1.31824 - 78 ILE 125 MET 128 -0.37918 - 79 GLN 126 MET 128 -1.13514 - 80 GLN 126 VAL 129 -0.60545 - 81 LYS 127 VAL 129 -1.48374 - 82 LYS 127 ARG 130 -0.48840 - 83 MET 128 ARG 130 -0.77976 - 84 MET 128 ASP 131 -0.42895 - 85 VAL 129 ASP 131 -1.08076 - 86 VAL 129 ALA 132 -0.30775 - 87 ARG 130 ALA 132 -0.62171 - 88 ARG 130 GLU 133 -0.32013 - 89 ASP 131 GLU 133 -1.44100 - 90 ASP 131 ALA 134 -0.45325 - 91 ALA 132 ALA 134 -0.90760 - 92 ALA 132 ASN 135 -0.52283 - 93 GLU 133 ASN 135 -1.21799 - 94 ASN 135 GLU 137 -1.42978 - 95 ASN 135 ALA 138 -0.56202 - 96 ALA 136 ALA 138 -1.05503 - 97 ALA 136 ASP 139 -0.48407 - 98 GLU 137 ASP 139 -1.46588 - 99 GLU 137 ARG 140 -0.49987 -100 ALA 138 ARG 140 -1.12636 -101 ALA 138 LYS 141 -0.55498 -102 ASP 139 LYS 141 -1.24156 -103 ASP 139 PHE 142 -0.48301 -104 ARG 140 PHE 142 -0.87217 -105 ARG 140 GLU 143 -0.55745 -106 LYS 141 GLU 143 -1.61351 -107 LYS 141 GLU 144 -0.41847 -108 PHE 142 GLU 144 -0.80095 -109 PHE 142 LEU 145 -0.35873 -110 GLU 143 LEU 145 -1.38800 -111 GLU 143 VAL 146 -0.39015 -112 GLU 144 VAL 146 -0.75686 -113 GLU 144 GLN 147 -0.35801 -114 LEU 145 GLN 147 -1.08980 -115 LEU 145 THR 148 -0.40855 -116 VAL 146 THR 148 -0.73396 -117 VAL 146 ARG 149 -0.44728 -118 GLN 147 ARG 149 -1.18533 -119 GLN 147 ASN 150 -0.41591 -120 THR 148 ASN 150 -0.85003 -121 THR 148 GLN 151 -0.31391 -122 ARG 149 GLN 151 -1.33023 -123 ARG 149 GLY 152 -0.44445 -124 ASN 150 GLY 152 -1.01837 -125 ASN 150 ASP 153 -0.37163 -126 GLN 151 ASP 153 -1.13372 -127 GLN 151 HIS 154 -0.59245 -128 GLY 152 HIS 154 -1.75299 -129 GLY 152 LEU 155 -0.84046 -130 ASP 153 LEU 155 -1.38996 -131 ASP 153 LEU 156 -0.63427 -132 HIS 154 LEU 156 -1.13411 -133 HIS 154 HIS 157 -0.59005 -134 LEU 155 HIS 157 -1.06314 -135 LEU 155 SER 158 -0.49183 -136 LEU 156 SER 158 -0.88687 -137 LEU 156 THR 159 -0.47900 -138 HIS 157 THR 159 -0.95339 -139 SER 158 ARG 160 -0.59398 -140 SER 158 LYS 161 -0.41826 -141 THR 159 LYS 161 -1.35539 -142 THR 159 GLN 162 -0.36712 -143 ARG 160 GLN 162 -0.58850 -144 LYS 161 VAL 163 -1.21449 -145 LYS 161 GLU 164 -0.45658 -146 GLN 162 GLU 164 -0.99882 -147 GLN 162 GLU 165 -0.39945 -148 VAL 163 GLU 165 -1.27883 -149 VAL 163 ALA 166 -0.42817 -150 GLU 164 ALA 166 -1.11063 -151 ALA 166 ASP 168 -0.89780 -152 ALA 166 LYS 169 -0.44433 -153 GLY 167 LYS 169 -0.67375 -154 PRO 171 ASP 173 -1.28384 -155 PRO 171 ASP 174 -0.65340 -156 ALA 172 ASP 174 -1.29580 -157 ALA 172 LYS 175 -0.47188 -158 ASP 173 LYS 175 -0.88860 -159 ASP 174 THR 176 -0.84868 -160 ASP 174 ALA 177 -0.34382 -161 LYS 175 ALA 177 -0.93171 -162 LYS 175 ILE 178 -0.42305 -163 THR 176 ILE 178 -0.96075 -164 THR 176 GLU 179 -0.37249 -165 ALA 177 GLU 179 -0.97084 -166 ALA 177 SER 180 -0.49088 -167 ILE 178 SER 180 -1.33412 -168 ILE 178 ALA 181 -0.62274 -169 GLU 179 ALA 181 -1.17389 -170 GLU 179 LEU 182 -0.46385 -171 SER 180 LEU 182 -1.07286 -172 SER 180 THR 183 -0.42553 -173 ALA 181 THR 183 -1.05519 -174 ALA 181 ALA 184 -0.47568 -175 LEU 182 ALA 184 -1.13356 -176 LEU 182 LEU 185 -0.47946 -177 THR 183 LEU 185 -1.11949 -178 THR 183 GLU 186 -0.44550 -179 ALA 184 GLU 186 -1.14885 -180 ALA 184 THR 187 -0.64970 -181 LEU 185 THR 187 -1.49183 -182 LEU 185 ALA 188 -0.64300 -183 GLU 186 ALA 188 -1.20220 -184 GLU 186 LEU 189 -0.38143 -185 THR 187 LEU 189 -1.00368 -186 ALA 188 LYS 190 -0.66858 -187 ASP 193 ALA 195 -0.99997 -188 ASP 193 ALA 196 -0.40217 -189 LYS 194 ALA 196 -1.21540 -190 LYS 194 ILE 197 -0.60710 -191 ALA 195 ILE 197 -1.31211 -192 ALA 195 GLU 198 -0.79756 -193 ALA 196 GLU 198 -1.39198 -194 ALA 196 ALA 199 -0.54035 -195 ILE 197 ALA 199 -0.99929 -196 ILE 197 LYS 200 -0.53819 -197 GLU 198 LYS 200 -1.26224 -198 GLU 198 MET 201 -0.39594 -199 ALA 199 MET 201 -0.82407 -200 ALA 199 GLN 202 -0.37261 -201 LYS 200 GLN 202 -1.38406 -202 LYS 200 GLU 203 -0.50421 -203 MET 201 GLU 203 -1.22370 -204 MET 201 LEU 204 -0.58545 -205 GLN 202 LEU 204 -1.67337 -206 GLN 202 ALA 205 -0.86380 -207 GLU 203 ALA 205 -1.46932 -208 GLU 203 GLN 206 -0.39313 -209 LEU 204 GLN 206 -0.89062 -210 LEU 204 VAL 207 -0.34566 -211 ALA 205 VAL 207 -0.65275 -212 SER 208 LYS 210 -0.96188 -213 SER 208 LEU 211 -0.43970 -214 GLN 209 LEU 211 -1.00259 -215 GLN 209 MET 212 -0.41040 -216 LYS 210 MET 212 -1.23013 -217 LYS 210 GLU 213 -0.53435 -218 LEU 211 GLU 213 -1.35675 -219 LEU 211 ILE 214 -0.76998 -220 MET 212 ILE 214 -1.37024 -221 MET 212 ALA 215 -0.58338 -222 GLU 213 ALA 215 -0.94891 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.42524 - 2 VAL 7 ASN 28 -0.55656 - 3 PRO 9 LYS 27 -0.37373 - 4 LEU 10 ALA 26 -0.39851 - 5 LEU 10 GLY 56 -0.31056 - 6 SER 11 ILE 25 -0.73335 - 7 SER 11 GLN 55 -0.83975 - 8 LEU 12 THR 23 -0.48163 - 9 LEU 12 LEU 54 -0.65696 - 10 GLY 13 THR 22 -0.44602 - 11 GLY 13 VAL 53 -0.56784 - 12 ILE 14 MET 21 -0.44482 - 13 GLU 15 VAL 20 -0.89444 - 14 THR 16 GLY 18 -1.15705 - 15 GLY 19 ARG 60 -0.64294 - 16 VAL 20 LYS 59 -0.42205 - 17 ALA 26 ASN 28 -0.50613 - 18 PRO 32 ILE 91 -0.35338 - 19 THR 33 ASP 90 -0.47675 - 20 LYS 34 PHE 89 -0.49020 - 21 HIS 35 THR 88 -0.45235 - 22 SER 36 VAL 87 -0.37587 - 23 PHE 39 ARG 219 -0.68749 - 24 SER 40 LEU 220 -0.34899 - 25 THR 41 ARG 80 -0.30498 - 26 GLU 43 ASN 45 -0.77711 - 27 GLU 43 PRO 79 -0.48354 - 28 SER 47 ASP 73 -0.33788 - 29 ALA 48 LEU 72 -0.49434 - 30 VAL 49 ASN 71 -0.30148 - 31 VAL 49 THR 223 -0.74401 - 32 SER 50 PHE 70 -0.85105 - 33 ILE 51 GLN 69 -1.06103 - 34 HIS 52 GLY 68 -0.58018 - 35 VAL 53 SER 66 -0.83483 - 36 LEU 54 LYS 65 -0.54466 - 37 GLN 55 ASN 64 -0.30210 - 38 ARG 60 ALA 62 -0.88183 - 39 ALA 61 ASP 63 -0.93825 - 40 ILE 85 ALA 101 -0.40276 - 41 PHE 89 HIS 98 -0.39697 - 42 ASP 90 LEU 97 -0.59681 - 43 ILE 91 ILE 96 -0.45094 - 44 ASP 92 ASP 94 -0.78731 - 45 GLY 95 LYS 115 -0.31460 - 46 ILE 96 ILE 114 -0.35491 - 47 LEU 97 THR 113 -0.60026 - 48 HIS 98 ILE 112 -0.62358 - 49 VAL 99 LYS 111 -0.50159 - 50 SER 100 GLN 110 -0.54801 - 51 ALA 101 LYS 108 -0.30399 - 52 LYS 102 GLY 107 -0.44778 - 53 ASP 103 ASN 105 -0.74588 - 54 LYS 115 SER 117 -0.92310 - 55 LEU 120 GLU 124 -0.44265 - 56 ASN 121 ASP 123 -1.03949 - 57 ASN 121 GLU 124 -0.59137 - 58 GLU 122 GLU 124 -1.44122 - 59 GLU 122 ILE 125 -0.60551 - 60 ASP 123 ILE 125 -1.23727 - 61 ASP 123 GLN 126 -0.58699 - 62 GLU 124 GLN 126 -1.61775 - 63 GLU 124 LYS 127 -0.68165 - 64 ILE 125 LYS 127 -1.31824 - 65 ILE 125 MET 128 -0.37918 - 66 GLN 126 MET 128 -1.13514 - 67 GLN 126 VAL 129 -0.60545 - 68 LYS 127 VAL 129 -1.48374 - 69 LYS 127 ARG 130 -0.48840 - 70 MET 128 ARG 130 -0.77976 - 71 MET 128 ASP 131 -0.42895 - 72 VAL 129 ASP 131 -1.08076 - 73 VAL 129 ALA 132 -0.30775 - 74 ARG 130 ALA 132 -0.62171 - 75 ARG 130 GLU 133 -0.32013 - 76 ASP 131 GLU 133 -1.44100 - 77 ASP 131 ALA 134 -0.45325 - 78 ALA 132 ALA 134 -0.90760 - 79 ALA 132 ASN 135 -0.52283 - 80 GLU 133 ASN 135 -1.21799 - 81 ASN 135 GLU 137 -1.42978 - 82 ASN 135 ALA 138 -0.56202 - 83 ALA 136 ALA 138 -1.05503 - 84 ALA 136 ASP 139 -0.48407 - 85 GLU 137 ASP 139 -1.46588 - 86 GLU 137 ARG 140 -0.49987 - 87 ALA 138 ARG 140 -1.12636 - 88 ALA 138 LYS 141 -0.55498 - 89 ASP 139 LYS 141 -1.24156 - 90 ASP 139 PHE 142 -0.48301 - 91 ARG 140 PHE 142 -0.87217 - 92 ARG 140 GLU 143 -0.55745 - 93 LYS 141 GLU 143 -1.61351 - 94 LYS 141 GLU 144 -0.41847 - 95 PHE 142 GLU 144 -0.80095 - 96 PHE 142 LEU 145 -0.35873 - 97 GLU 143 LEU 145 -1.38800 - 98 GLU 143 VAL 146 -0.39015 - 99 GLU 144 VAL 146 -0.75686 -100 GLU 144 GLN 147 -0.35801 -101 LEU 145 GLN 147 -1.08980 -102 LEU 145 THR 148 -0.40855 -103 VAL 146 THR 148 -0.73396 -104 VAL 146 ARG 149 -0.44728 -105 GLN 147 ARG 149 -1.18533 -106 GLN 147 ASN 150 -0.41591 -107 THR 148 ASN 150 -0.85003 -108 THR 148 GLN 151 -0.31391 -109 ARG 149 GLN 151 -1.33023 -110 ARG 149 GLY 152 -0.44445 -111 ASN 150 GLY 152 -1.01837 -112 ASN 150 ASP 153 -0.37163 -113 GLN 151 ASP 153 -1.13372 -114 GLN 151 HIS 154 -0.59245 -115 GLY 152 HIS 154 -1.75299 -116 GLY 152 LEU 155 -0.84046 -117 ASP 153 LEU 155 -1.38996 -118 ASP 153 LEU 156 -0.63427 -119 HIS 154 LEU 156 -1.13411 -120 HIS 154 HIS 157 -0.59005 -121 LEU 155 HIS 157 -1.06314 -122 LEU 155 SER 158 -0.49183 -123 LEU 156 SER 158 -0.88687 -124 LEU 156 THR 159 -0.47900 -125 HIS 157 THR 159 -0.95339 -126 SER 158 ARG 160 -0.59398 -127 SER 158 LYS 161 -0.41826 -128 THR 159 LYS 161 -1.35539 -129 THR 159 GLN 162 -0.36712 -130 ARG 160 GLN 162 -0.58850 -131 LYS 161 VAL 163 -1.21449 -132 LYS 161 GLU 164 -0.45658 -133 GLN 162 GLU 164 -0.99882 -134 GLN 162 GLU 165 -0.39945 -135 VAL 163 GLU 165 -1.27883 -136 VAL 163 ALA 166 -0.42817 -137 GLU 164 ALA 166 -1.11063 -138 ALA 166 ASP 168 -0.89780 -139 ALA 166 LYS 169 -0.44433 -140 GLY 167 LYS 169 -0.67375 -141 PRO 171 ASP 173 -1.28384 -142 PRO 171 ASP 174 -0.65340 -143 ALA 172 ASP 174 -1.29580 -144 ALA 172 LYS 175 -0.47188 -145 ASP 173 LYS 175 -0.88860 -146 ASP 174 THR 176 -0.84868 -147 ASP 174 ALA 177 -0.34382 -148 LYS 175 ALA 177 -0.93171 -149 LYS 175 ILE 178 -0.42305 -150 THR 176 ILE 178 -0.96075 -151 THR 176 GLU 179 -0.37249 -152 ALA 177 GLU 179 -0.97084 -153 ALA 177 SER 180 -0.49088 -154 ILE 178 SER 180 -1.33412 -155 ILE 178 ALA 181 -0.62274 -156 GLU 179 ALA 181 -1.17389 -157 GLU 179 LEU 182 -0.46385 -158 SER 180 LEU 182 -1.07286 -159 SER 180 THR 183 -0.42553 -160 ALA 181 THR 183 -1.05519 -161 ALA 181 ALA 184 -0.47568 -162 LEU 182 ALA 184 -1.13356 -163 LEU 182 LEU 185 -0.47946 -164 THR 183 LEU 185 -1.11949 -165 THR 183 GLU 186 -0.44550 -166 ALA 184 GLU 186 -1.14885 -167 ALA 184 THR 187 -0.64970 -168 LEU 185 THR 187 -1.49183 -169 LEU 185 ALA 188 -0.64300 -170 GLU 186 ALA 188 -1.20220 -171 GLU 186 LEU 189 -0.38143 -172 THR 187 LEU 189 -1.00368 -173 ALA 188 LYS 190 -0.66858 -174 ASP 193 ALA 195 -0.99997 -175 ASP 193 ALA 196 -0.40217 -176 LYS 194 ALA 196 -1.21540 -177 LYS 194 ILE 197 -0.60710 -178 ALA 195 ILE 197 -1.31211 -179 ALA 195 GLU 198 -0.79756 -180 ALA 196 GLU 198 -1.39198 -181 ALA 196 ALA 199 -0.54035 -182 ILE 197 ALA 199 -0.99929 -183 ILE 197 LYS 200 -0.53819 -184 GLU 198 LYS 200 -1.26224 -185 GLU 198 MET 201 -0.39594 -186 ALA 199 MET 201 -0.82407 -187 ALA 199 GLN 202 -0.37261 -188 LYS 200 GLN 202 -1.38406 -189 LYS 200 GLU 203 -0.50421 -190 MET 201 GLU 203 -1.22370 -191 MET 201 LEU 204 -0.58545 -192 GLN 202 LEU 204 -1.67337 -193 GLN 202 ALA 205 -0.86380 -194 GLU 203 ALA 205 -1.46932 -195 GLU 203 GLN 206 -0.39313 -196 LEU 204 GLN 206 -0.89062 -197 LEU 204 VAL 207 -0.34566 -198 ALA 205 VAL 207 -0.65275 -199 SER 208 LYS 210 -0.96188 -200 SER 208 LEU 211 -0.43970 -201 GLN 209 LEU 211 -1.00259 -202 GLN 209 MET 212 -0.41040 -203 LYS 210 MET 212 -1.23013 -204 LYS 210 GLU 213 -0.53435 -205 LEU 211 GLU 213 -1.35675 -206 LEU 211 ILE 214 -0.76998 -207 MET 212 ILE 214 -1.37024 -208 MET 212 ALA 215 -0.58338 -209 GLU 213 ALA 215 -0.94891 -Helix 1 121 135 -Helix 2 136 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 46 52 73 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 47 53 74 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 136 - helix 137 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.368812772065203 1 - roznica 0.369099815123535 1 - roznica 0.369389162868398 1 - roznica 0.369680582184611 1 - roznica 0.369973838000481 1 - roznica 0.370268693815857 1 - roznica 0.370564912195000 1 - roznica 0.370862255204087 1 - roznica 0.371160484802292 1 - roznica 0.371459363153869 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 GLY 95 LYS 115 -162 ILE 96 THR 113 -163 ILE 96 ILE 114 -164 ILE 96 LYS 115 -165 LEU 97 ILE 112 -166 LEU 97 THR 113 -167 HIS 98 LYS 111 -168 HIS 98 ILE 112 -169 HIS 98 THR 113 -170 VAL 99 GLN 110 -171 VAL 99 LYS 111 -172 SER 100 GLU 109 -173 SER 100 GLN 110 -174 ALA 101 LYS 108 -175 ALA 101 GLU 109 -176 LYS 102 LYS 104 -177 LYS 102 SER 106 -178 LYS 102 GLY 107 -179 LYS 102 LYS 108 -180 ASP 103 ASN 105 -181 ASP 103 SER 106 -182 LYS 104 SER 106 -183 ASN 105 GLY 107 -184 ILE 114 ALA 116 -185 LYS 115 SER 117 -186 ALA 116 SER 118 -187 LEU 120 GLU 122 -188 LEU 120 ASP 123 -189 LEU 120 GLU 124 -190 ASN 121 ASP 123 -191 ASN 121 GLU 124 -192 ASN 121 ILE 125 -193 GLU 122 GLU 124 -194 GLU 122 ILE 125 -195 GLU 122 GLN 126 -196 ASP 123 ILE 125 -197 ASP 123 GLN 126 -198 ASP 123 LYS 127 -199 GLU 124 GLN 126 -200 GLU 124 LYS 127 -201 ILE 125 LYS 127 -202 ILE 125 MET 128 -203 GLN 126 MET 128 -204 GLN 126 VAL 129 -205 GLN 126 ARG 130 -206 LYS 127 VAL 129 -207 LYS 127 ARG 130 -208 LYS 127 ASP 131 -209 MET 128 ARG 130 -210 MET 128 ASP 131 -211 VAL 129 ASP 131 -212 VAL 129 ALA 132 -213 ARG 130 ALA 132 -214 ARG 130 GLU 133 -215 ASP 131 GLU 133 -216 ASP 131 ALA 134 -217 ASP 131 ASN 135 -218 ALA 132 ALA 134 -219 ALA 132 ASN 135 -220 GLU 133 ASN 135 -221 ALA 134 ALA 136 -222 ASN 135 GLU 137 -223 ASN 135 ALA 138 -224 ASN 135 ASP 139 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 GLU 137 LYS 141 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 173 -300 LEU 170 ASP 174 -301 PRO 171 ASP 173 -302 PRO 171 ASP 174 -303 PRO 171 LYS 175 -304 ALA 172 ASP 174 -305 ALA 172 LYS 175 -306 ASP 173 LYS 175 -307 ASP 173 THR 176 -308 ASP 174 THR 176 -309 ASP 174 ALA 177 -310 LYS 175 ALA 177 -311 LYS 175 ILE 178 -312 THR 176 ILE 178 -313 THR 176 GLU 179 -314 ALA 177 GLU 179 -315 ALA 177 SER 180 -316 ALA 177 ALA 181 -317 ILE 178 SER 180 -318 ILE 178 ALA 181 -319 ILE 178 LEU 182 -320 GLU 179 ALA 181 -321 GLU 179 LEU 182 -322 SER 180 LEU 182 -323 SER 180 THR 183 -324 ALA 181 THR 183 -325 ALA 181 ALA 184 -326 LEU 182 ALA 184 -327 LEU 182 LEU 185 -328 THR 183 LEU 185 -329 THR 183 GLU 186 -330 THR 183 THR 187 -331 ALA 184 GLU 186 -332 ALA 184 THR 187 -333 ALA 184 ALA 188 -334 LEU 185 THR 187 -335 LEU 185 ALA 188 -336 GLU 186 ALA 188 -337 GLU 186 LEU 189 -338 THR 187 LEU 189 -339 THR 187 LYS 190 -340 ALA 188 LYS 190 -341 LEU 189 GLY 191 -342 GLY 191 ASP 193 -343 GLU 192 LYS 194 -344 ASP 193 ALA 195 -345 ASP 193 ALA 196 -346 LYS 194 ALA 196 -347 LYS 194 ILE 197 -348 LYS 194 GLU 198 -349 ALA 195 ILE 197 -350 ALA 195 GLU 198 -351 ALA 195 ALA 199 -352 ALA 196 GLU 198 -353 ALA 196 ALA 199 -354 ALA 196 LYS 200 -355 ILE 197 ALA 199 -356 ILE 197 LYS 200 -357 ILE 197 MET 201 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 MET 201 GLU 203 -365 MET 201 LEU 204 -366 MET 201 ALA 205 -367 GLN 202 LEU 204 -368 GLN 202 ALA 205 -369 GLN 202 GLN 206 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.044116219814 - VDW energy between peptide-group centers: -392.174919241003 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.42190 - 2 VAL 7 ASN 28 -0.55232 - 3 VAL 7 THR 29 -0.54825 - 4 PRO 9 LYS 27 -0.37463 - 5 LEU 10 ALA 26 -0.39932 - 6 LEU 10 GLN 55 -0.49989 - 7 LEU 10 GLY 56 -0.31022 - 8 SER 11 ILE 25 -0.72555 - 9 SER 11 GLN 55 -0.84686 - 10 LEU 12 THR 23 -0.47996 - 11 LEU 12 LEU 24 -0.39684 - 12 LEU 12 LEU 54 -0.66057 - 13 GLY 13 MET 21 -0.36149 - 14 GLY 13 THR 22 -0.45139 - 15 GLY 13 VAL 53 -0.56488 - 16 ILE 14 MET 21 -0.44784 - 17 GLU 15 GLY 19 -0.43931 - 18 GLU 15 VAL 20 -0.87969 - 19 THR 16 GLY 18 -1.14133 - 20 GLY 19 ARG 60 -0.64166 - 21 VAL 20 LYS 59 -0.42519 - 22 VAL 20 ARG 60 -0.55543 - 23 ALA 26 ASN 28 -0.50519 - 24 PRO 32 ILE 91 -0.35155 - 25 THR 33 ASP 90 -0.47863 - 26 LYS 34 THR 88 -0.31358 - 27 LYS 34 PHE 89 -0.48852 - 28 HIS 35 THR 88 -0.45114 - 29 SER 36 VAL 87 -0.37616 - 30 PHE 39 ARG 219 -0.68855 - 31 SER 40 LEU 220 -0.35332 - 32 THR 41 ARG 80 -0.30270 - 33 THR 41 LEU 220 -0.32305 - 34 GLU 43 ASN 45 -0.77167 - 35 GLU 43 PRO 79 -0.50210 - 36 SER 47 ASP 73 -0.33555 - 37 SER 47 GLY 74 -0.33583 - 38 ALA 48 LEU 72 -0.49748 - 39 VAL 49 ASN 71 -0.30077 - 40 VAL 49 THR 223 -0.74349 - 41 SER 50 PHE 70 -0.84918 - 42 ILE 51 GLN 69 -1.05638 - 43 HIS 52 GLY 68 -0.57619 - 44 VAL 53 SER 66 -0.83292 - 45 LEU 54 ASN 64 -0.32421 - 46 LEU 54 LYS 65 -0.54442 - 47 GLN 55 ASN 64 -0.30126 - 48 ARG 60 ALA 62 -0.88503 - 49 ALA 61 ASP 63 -0.94280 - 50 ILE 85 ALA 101 -0.39373 - 51 GLU 86 ALA 101 -0.31951 - 52 PHE 89 HIS 98 -0.39710 - 53 ASP 90 LEU 97 -0.59651 - 54 ILE 91 GLY 95 -0.43759 - 55 ILE 91 ILE 96 -0.45206 - 56 ASP 92 ASP 94 -0.79127 - 57 GLY 95 LYS 115 -0.31190 - 58 ILE 96 ILE 114 -0.35504 - 59 LEU 97 THR 113 -0.60169 - 60 HIS 98 ILE 112 -0.62241 - 61 VAL 99 LYS 111 -0.50260 - 62 SER 100 GLU 109 -0.34298 - 63 SER 100 GLN 110 -0.55473 - 64 ALA 101 LYS 108 -0.30579 - 65 LYS 102 GLY 107 -0.44866 - 66 ASP 103 ASN 105 -0.75455 - 67 LYS 115 SER 117 -0.91689 - 68 LEU 120 GLU 124 -0.44765 - 69 ASN 121 ASP 123 -1.03642 - 70 ASN 121 GLU 124 -0.61202 - 71 GLU 122 GLU 124 -1.50900 - 72 GLU 122 ILE 125 -0.61259 - 73 ASP 123 ILE 125 -1.20195 - 74 ASP 123 GLN 126 -0.58071 - 75 GLU 124 GLN 126 -1.59914 - 76 GLU 124 LYS 127 -0.67964 - 77 ILE 125 LYS 127 -1.34566 - 78 ILE 125 MET 128 -0.37811 - 79 GLN 126 MET 128 -1.14340 - 80 GLN 126 VAL 129 -0.60980 - 81 LYS 127 VAL 129 -1.48080 - 82 LYS 127 ARG 130 -0.48754 - 83 MET 128 ARG 130 -0.77676 - 84 MET 128 ASP 131 -0.43259 - 85 VAL 129 ASP 131 -1.09797 - 86 VAL 129 ALA 132 -0.30653 - 87 ARG 130 ALA 132 -0.61089 - 88 ARG 130 GLU 133 -0.31155 - 89 ASP 131 GLU 133 -1.41423 - 90 ASP 131 ALA 134 -0.44911 - 91 ALA 132 ALA 134 -0.90470 - 92 ALA 132 ASN 135 -0.53288 - 93 GLU 133 ASN 135 -1.27229 - 94 ASN 135 GLU 137 -1.40788 - 95 ASN 135 ALA 138 -0.55133 - 96 ALA 136 ALA 138 -1.05026 - 97 ALA 136 ASP 139 -0.48728 - 98 GLU 137 ASP 139 -1.52209 - 99 GLU 137 ARG 140 -0.50996 -100 ALA 138 ARG 140 -1.12775 -101 ALA 138 LYS 141 -0.56167 -102 ASP 139 LYS 141 -1.24672 -103 ASP 139 PHE 142 -0.47076 -104 ARG 140 PHE 142 -0.85164 -105 ARG 140 GLU 143 -0.54832 -106 LYS 141 GLU 143 -1.58697 -107 LYS 141 GLU 144 -0.41885 -108 PHE 142 GLU 144 -0.80883 -109 PHE 142 LEU 145 -0.36299 -110 GLU 143 LEU 145 -1.43074 -111 GLU 143 VAL 146 -0.39809 -112 GLU 144 VAL 146 -0.75304 -113 GLU 144 GLN 147 -0.35860 -114 LEU 145 GLN 147 -1.09050 -115 LEU 145 THR 148 -0.40704 -116 VAL 146 THR 148 -0.73745 -117 VAL 146 ARG 149 -0.44721 -118 GLN 147 ARG 149 -1.17890 -119 GLN 147 ASN 150 -0.41373 -120 THR 148 ASN 150 -0.85051 -121 THR 148 GLN 151 -0.31314 -122 ARG 149 GLN 151 -1.34369 -123 ARG 149 GLY 152 -0.44896 -124 ASN 150 GLY 152 -1.01922 -125 ASN 150 ASP 153 -0.36761 -126 GLN 151 ASP 153 -1.11430 -127 GLN 151 HIS 154 -0.58468 -128 GLY 152 HIS 154 -1.72949 -129 GLY 152 LEU 155 -0.83387 -130 ASP 153 LEU 155 -1.38703 -131 ASP 153 LEU 156 -0.63708 -132 HIS 154 LEU 156 -1.14021 -133 HIS 154 HIS 157 -0.59424 -134 LEU 155 HIS 157 -1.06214 -135 LEU 155 SER 158 -0.49544 -136 LEU 156 SER 158 -0.89625 -137 LEU 156 THR 159 -0.48594 -138 HIS 157 THR 159 -0.95726 -139 SER 158 ARG 160 -0.57943 -140 SER 158 LYS 161 -0.40865 -141 THR 159 LYS 161 -1.34432 -142 THR 159 GLN 162 -0.36419 -143 ARG 160 GLN 162 -0.58476 -144 LYS 161 VAL 163 -1.24848 -145 LYS 161 GLU 164 -0.46388 -146 GLN 162 GLU 164 -0.98894 -147 GLN 162 GLU 165 -0.39646 -148 VAL 163 GLU 165 -1.27003 -149 VAL 163 ALA 166 -0.42691 -150 GLU 164 ALA 166 -1.12483 -151 ALA 166 ASP 168 -0.90171 -152 ALA 166 LYS 169 -0.44216 -153 GLY 167 LYS 169 -0.67051 -154 PRO 171 ASP 173 -1.30235 -155 PRO 171 ASP 174 -0.65725 -156 ALA 172 ASP 174 -1.29829 -157 ALA 172 LYS 175 -0.47319 -158 ASP 173 LYS 175 -0.88873 -159 ASP 174 THR 176 -0.84698 -160 ASP 174 ALA 177 -0.34152 -161 LYS 175 ALA 177 -0.92610 -162 LYS 175 ILE 178 -0.41932 -163 THR 176 ILE 178 -0.95075 -164 THR 176 GLU 179 -0.37214 -165 ALA 177 GLU 179 -0.97747 -166 ALA 177 SER 180 -0.49879 -167 ILE 178 SER 180 -1.35342 -168 ILE 178 ALA 181 -0.62761 -169 GLU 179 ALA 181 -1.17509 -170 GLU 179 LEU 182 -0.46262 -171 SER 180 LEU 182 -1.06776 -172 SER 180 THR 183 -0.42329 -173 ALA 181 THR 183 -1.05349 -174 ALA 181 ALA 184 -0.47689 -175 LEU 182 ALA 184 -1.14640 -176 LEU 182 LEU 185 -0.48421 -177 THR 183 LEU 185 -1.12799 -178 THR 183 GLU 186 -0.44735 -179 ALA 184 GLU 186 -1.15056 -180 ALA 184 THR 187 -0.65009 -181 LEU 185 THR 187 -1.49729 -182 LEU 185 ALA 188 -0.64102 -183 GLU 186 ALA 188 -1.19281 -184 GLU 186 LEU 189 -0.37872 -185 THR 187 LEU 189 -1.00275 -186 ALA 188 LYS 190 -0.66667 -187 ASP 193 ALA 195 -1.00642 -188 ASP 193 ALA 196 -0.39971 -189 LYS 194 ALA 196 -1.19526 -190 LYS 194 ILE 197 -0.60486 -191 ALA 195 ILE 197 -1.31932 -192 ALA 195 GLU 198 -0.80397 -193 ALA 196 GLU 198 -1.40749 -194 ALA 196 ALA 199 -0.54381 -195 ILE 197 ALA 199 -1.00118 -196 ILE 197 LYS 200 -0.53483 -197 GLU 198 LYS 200 -1.25001 -198 GLU 198 MET 201 -0.39204 -199 ALA 199 MET 201 -0.82256 -200 ALA 199 GLN 202 -0.37337 -201 LYS 200 GLN 202 -1.39854 -202 LYS 200 GLU 203 -0.50950 -203 MET 201 GLU 203 -1.22545 -204 MET 201 LEU 204 -0.58943 -205 GLN 202 LEU 204 -1.67182 -206 GLN 202 ALA 205 -0.86876 -207 GLU 203 ALA 205 -1.47872 -208 GLU 203 GLN 206 -0.39186 -209 LEU 204 GLN 206 -0.88576 -210 LEU 204 VAL 207 -0.34317 -211 ALA 205 VAL 207 -0.64835 -212 SER 208 LYS 210 -0.96493 -213 SER 208 LEU 211 -0.44021 -214 GLN 209 LEU 211 -1.00813 -215 GLN 209 MET 212 -0.41046 -216 LYS 210 MET 212 -1.22445 -217 LYS 210 GLU 213 -0.53493 -218 LEU 211 GLU 213 -1.37062 -219 LEU 211 ILE 214 -0.77639 -220 MET 212 ILE 214 -1.37929 -221 MET 212 ALA 215 -0.58432 -222 GLU 213 ALA 215 -0.94506 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.42190 - 2 VAL 7 ASN 28 -0.55232 - 3 PRO 9 LYS 27 -0.37463 - 4 LEU 10 ALA 26 -0.39932 - 5 LEU 10 GLY 56 -0.31022 - 6 SER 11 ILE 25 -0.72555 - 7 SER 11 GLN 55 -0.84686 - 8 LEU 12 THR 23 -0.47996 - 9 LEU 12 LEU 54 -0.66057 - 10 GLY 13 THR 22 -0.45139 - 11 GLY 13 VAL 53 -0.56488 - 12 ILE 14 MET 21 -0.44784 - 13 GLU 15 VAL 20 -0.87969 - 14 THR 16 GLY 18 -1.14133 - 15 GLY 19 ARG 60 -0.64166 - 16 VAL 20 LYS 59 -0.42519 - 17 ALA 26 ASN 28 -0.50519 - 18 PRO 32 ILE 91 -0.35155 - 19 THR 33 ASP 90 -0.47863 - 20 LYS 34 PHE 89 -0.48852 - 21 HIS 35 THR 88 -0.45114 - 22 SER 36 VAL 87 -0.37616 - 23 PHE 39 ARG 219 -0.68855 - 24 SER 40 LEU 220 -0.35332 - 25 THR 41 ARG 80 -0.30270 - 26 GLU 43 ASN 45 -0.77167 - 27 GLU 43 PRO 79 -0.50210 - 28 SER 47 GLY 74 -0.33583 - 29 ALA 48 LEU 72 -0.49748 - 30 VAL 49 ASN 71 -0.30077 - 31 VAL 49 THR 223 -0.74349 - 32 SER 50 PHE 70 -0.84918 - 33 ILE 51 GLN 69 -1.05638 - 34 HIS 52 GLY 68 -0.57619 - 35 VAL 53 SER 66 -0.83292 - 36 LEU 54 LYS 65 -0.54442 - 37 GLN 55 ASN 64 -0.30126 - 38 ARG 60 ALA 62 -0.88503 - 39 ALA 61 ASP 63 -0.94280 - 40 ILE 85 ALA 101 -0.39373 - 41 PHE 89 HIS 98 -0.39710 - 42 ASP 90 LEU 97 -0.59651 - 43 ILE 91 ILE 96 -0.45206 - 44 ASP 92 ASP 94 -0.79127 - 45 GLY 95 LYS 115 -0.31190 - 46 ILE 96 ILE 114 -0.35504 - 47 LEU 97 THR 113 -0.60169 - 48 HIS 98 ILE 112 -0.62241 - 49 VAL 99 LYS 111 -0.50260 - 50 SER 100 GLN 110 -0.55473 - 51 ALA 101 LYS 108 -0.30579 - 52 LYS 102 GLY 107 -0.44866 - 53 ASP 103 ASN 105 -0.75455 - 54 LYS 115 SER 117 -0.91689 - 55 LEU 120 GLU 124 -0.44765 - 56 ASN 121 ASP 123 -1.03642 - 57 ASN 121 GLU 124 -0.61202 - 58 GLU 122 GLU 124 -1.50900 - 59 GLU 122 ILE 125 -0.61259 - 60 ASP 123 ILE 125 -1.20195 - 61 ASP 123 GLN 126 -0.58071 - 62 GLU 124 GLN 126 -1.59914 - 63 GLU 124 LYS 127 -0.67964 - 64 ILE 125 LYS 127 -1.34566 - 65 ILE 125 MET 128 -0.37811 - 66 GLN 126 MET 128 -1.14340 - 67 GLN 126 VAL 129 -0.60980 - 68 LYS 127 VAL 129 -1.48080 - 69 LYS 127 ARG 130 -0.48754 - 70 MET 128 ARG 130 -0.77676 - 71 MET 128 ASP 131 -0.43259 - 72 VAL 129 ASP 131 -1.09797 - 73 VAL 129 ALA 132 -0.30653 - 74 ARG 130 ALA 132 -0.61089 - 75 ARG 130 GLU 133 -0.31155 - 76 ASP 131 GLU 133 -1.41423 - 77 ASP 131 ALA 134 -0.44911 - 78 ALA 132 ALA 134 -0.90470 - 79 ALA 132 ASN 135 -0.53288 - 80 GLU 133 ASN 135 -1.27229 - 81 ASN 135 GLU 137 -1.40788 - 82 ASN 135 ALA 138 -0.55133 - 83 ALA 136 ALA 138 -1.05026 - 84 ALA 136 ASP 139 -0.48728 - 85 GLU 137 ASP 139 -1.52209 - 86 GLU 137 ARG 140 -0.50996 - 87 ALA 138 ARG 140 -1.12775 - 88 ALA 138 LYS 141 -0.56167 - 89 ASP 139 LYS 141 -1.24672 - 90 ASP 139 PHE 142 -0.47076 - 91 ARG 140 PHE 142 -0.85164 - 92 ARG 140 GLU 143 -0.54832 - 93 LYS 141 GLU 143 -1.58697 - 94 LYS 141 GLU 144 -0.41885 - 95 PHE 142 GLU 144 -0.80883 - 96 PHE 142 LEU 145 -0.36299 - 97 GLU 143 LEU 145 -1.43074 - 98 GLU 143 VAL 146 -0.39809 - 99 GLU 144 VAL 146 -0.75304 -100 GLU 144 GLN 147 -0.35860 -101 LEU 145 GLN 147 -1.09050 -102 LEU 145 THR 148 -0.40704 -103 VAL 146 THR 148 -0.73745 -104 VAL 146 ARG 149 -0.44721 -105 GLN 147 ARG 149 -1.17890 -106 GLN 147 ASN 150 -0.41373 -107 THR 148 ASN 150 -0.85051 -108 THR 148 GLN 151 -0.31314 -109 ARG 149 GLN 151 -1.34369 -110 ARG 149 GLY 152 -0.44896 -111 ASN 150 GLY 152 -1.01922 -112 ASN 150 ASP 153 -0.36761 -113 GLN 151 ASP 153 -1.11430 -114 GLN 151 HIS 154 -0.58468 -115 GLY 152 HIS 154 -1.72949 -116 GLY 152 LEU 155 -0.83387 -117 ASP 153 LEU 155 -1.38703 -118 ASP 153 LEU 156 -0.63708 -119 HIS 154 LEU 156 -1.14021 -120 HIS 154 HIS 157 -0.59424 -121 LEU 155 HIS 157 -1.06214 -122 LEU 155 SER 158 -0.49544 -123 LEU 156 SER 158 -0.89625 -124 LEU 156 THR 159 -0.48594 -125 HIS 157 THR 159 -0.95726 -126 SER 158 ARG 160 -0.57943 -127 SER 158 LYS 161 -0.40865 -128 THR 159 LYS 161 -1.34432 -129 THR 159 GLN 162 -0.36419 -130 ARG 160 GLN 162 -0.58476 -131 LYS 161 VAL 163 -1.24848 -132 LYS 161 GLU 164 -0.46388 -133 GLN 162 GLU 164 -0.98894 -134 GLN 162 GLU 165 -0.39646 -135 VAL 163 GLU 165 -1.27003 -136 VAL 163 ALA 166 -0.42691 -137 GLU 164 ALA 166 -1.12483 -138 ALA 166 ASP 168 -0.90171 -139 ALA 166 LYS 169 -0.44216 -140 GLY 167 LYS 169 -0.67051 -141 PRO 171 ASP 173 -1.30235 -142 PRO 171 ASP 174 -0.65725 -143 ALA 172 ASP 174 -1.29829 -144 ALA 172 LYS 175 -0.47319 -145 ASP 173 LYS 175 -0.88873 -146 ASP 174 THR 176 -0.84698 -147 ASP 174 ALA 177 -0.34152 -148 LYS 175 ALA 177 -0.92610 -149 LYS 175 ILE 178 -0.41932 -150 THR 176 ILE 178 -0.95075 -151 THR 176 GLU 179 -0.37214 -152 ALA 177 GLU 179 -0.97747 -153 ALA 177 SER 180 -0.49879 -154 ILE 178 SER 180 -1.35342 -155 ILE 178 ALA 181 -0.62761 -156 GLU 179 ALA 181 -1.17509 -157 GLU 179 LEU 182 -0.46262 -158 SER 180 LEU 182 -1.06776 -159 SER 180 THR 183 -0.42329 -160 ALA 181 THR 183 -1.05349 -161 ALA 181 ALA 184 -0.47689 -162 LEU 182 ALA 184 -1.14640 -163 LEU 182 LEU 185 -0.48421 -164 THR 183 LEU 185 -1.12799 -165 THR 183 GLU 186 -0.44735 -166 ALA 184 GLU 186 -1.15056 -167 ALA 184 THR 187 -0.65009 -168 LEU 185 THR 187 -1.49729 -169 LEU 185 ALA 188 -0.64102 -170 GLU 186 ALA 188 -1.19281 -171 GLU 186 LEU 189 -0.37872 -172 THR 187 LEU 189 -1.00275 -173 ALA 188 LYS 190 -0.66667 -174 ASP 193 ALA 195 -1.00642 -175 ASP 193 ALA 196 -0.39971 -176 LYS 194 ALA 196 -1.19526 -177 LYS 194 ILE 197 -0.60486 -178 ALA 195 ILE 197 -1.31932 -179 ALA 195 GLU 198 -0.80397 -180 ALA 196 GLU 198 -1.40749 -181 ALA 196 ALA 199 -0.54381 -182 ILE 197 ALA 199 -1.00118 -183 ILE 197 LYS 200 -0.53483 -184 GLU 198 LYS 200 -1.25001 -185 GLU 198 MET 201 -0.39204 -186 ALA 199 MET 201 -0.82256 -187 ALA 199 GLN 202 -0.37337 -188 LYS 200 GLN 202 -1.39854 -189 LYS 200 GLU 203 -0.50950 -190 MET 201 GLU 203 -1.22545 -191 MET 201 LEU 204 -0.58943 -192 GLN 202 LEU 204 -1.67182 -193 GLN 202 ALA 205 -0.86876 -194 GLU 203 ALA 205 -1.47872 -195 GLU 203 GLN 206 -0.39186 -196 LEU 204 GLN 206 -0.88576 -197 LEU 204 VAL 207 -0.34317 -198 ALA 205 VAL 207 -0.64835 -199 SER 208 LYS 210 -0.96493 -200 SER 208 LEU 211 -0.44021 -201 GLN 209 LEU 211 -1.00813 -202 GLN 209 MET 212 -0.41046 -203 LYS 210 MET 212 -1.22445 -204 LYS 210 GLU 213 -0.53493 -205 LEU 211 GLU 213 -1.37062 -206 LEU 211 ILE 214 -0.77639 -207 MET 212 ILE 214 -1.37929 -208 MET 212 ALA 215 -0.58432 -209 GLU 213 ALA 215 -0.94506 -Helix 1 121 135 -Helix 2 136 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 47 52 72 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 48 53 73 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 136 - helix 137 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.371758680433722 1 - roznica 0.372058172293928 1 - roznica 0.372357602796787 1 - roznica 0.372656736852110 1 - roznica 0.372955340210742 1 - roznica 0.373253179391722 1 - roznica 0.373550021561790 1 - roznica 0.373845634345257 1 - roznica 0.374139785620385 1 - roznica 0.374432243234350 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 GLU 43 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 GLY 95 LYS 115 -162 ILE 96 THR 113 -163 ILE 96 ILE 114 -164 ILE 96 LYS 115 -165 LEU 97 ILE 112 -166 LEU 97 THR 113 -167 HIS 98 LYS 111 -168 HIS 98 ILE 112 -169 HIS 98 THR 113 -170 VAL 99 GLN 110 -171 VAL 99 LYS 111 -172 SER 100 GLU 109 -173 SER 100 GLN 110 -174 ALA 101 LYS 108 -175 ALA 101 GLU 109 -176 LYS 102 LYS 104 -177 LYS 102 SER 106 -178 LYS 102 GLY 107 -179 LYS 102 LYS 108 -180 ASP 103 ASN 105 -181 ASP 103 SER 106 -182 LYS 104 SER 106 -183 ASN 105 GLY 107 -184 ILE 114 ALA 116 -185 LYS 115 SER 117 -186 ALA 116 SER 118 -187 LEU 120 GLU 122 -188 LEU 120 ASP 123 -189 LEU 120 GLU 124 -190 ASN 121 ASP 123 -191 ASN 121 GLU 124 -192 ASN 121 ILE 125 -193 GLU 122 GLU 124 -194 GLU 122 ILE 125 -195 GLU 122 GLN 126 -196 ASP 123 ILE 125 -197 ASP 123 GLN 126 -198 ASP 123 LYS 127 -199 GLU 124 GLN 126 -200 GLU 124 LYS 127 -201 ILE 125 LYS 127 -202 ILE 125 MET 128 -203 GLN 126 MET 128 -204 GLN 126 VAL 129 -205 GLN 126 ARG 130 -206 LYS 127 VAL 129 -207 LYS 127 ARG 130 -208 LYS 127 ASP 131 -209 MET 128 ARG 130 -210 MET 128 ASP 131 -211 VAL 129 ASP 131 -212 VAL 129 ALA 132 -213 ARG 130 ALA 132 -214 ARG 130 GLU 133 -215 ASP 131 GLU 133 -216 ASP 131 ALA 134 -217 ASP 131 ASN 135 -218 ALA 132 ALA 134 -219 ALA 132 ASN 135 -220 GLU 133 ASN 135 -221 ALA 134 ALA 136 -222 ASN 135 GLU 137 -223 ASN 135 ALA 138 -224 ASN 135 ASP 139 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 GLU 137 LYS 141 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 173 -300 LEU 170 ASP 174 -301 PRO 171 ASP 173 -302 PRO 171 ASP 174 -303 PRO 171 LYS 175 -304 ALA 172 ASP 174 -305 ALA 172 LYS 175 -306 ASP 173 LYS 175 -307 ASP 173 THR 176 -308 ASP 174 THR 176 -309 ASP 174 ALA 177 -310 LYS 175 ALA 177 -311 LYS 175 ILE 178 -312 THR 176 ILE 178 -313 THR 176 GLU 179 -314 ALA 177 GLU 179 -315 ALA 177 SER 180 -316 ALA 177 ALA 181 -317 ILE 178 SER 180 -318 ILE 178 ALA 181 -319 ILE 178 LEU 182 -320 GLU 179 ALA 181 -321 GLU 179 LEU 182 -322 SER 180 LEU 182 -323 SER 180 THR 183 -324 ALA 181 THR 183 -325 ALA 181 ALA 184 -326 LEU 182 ALA 184 -327 LEU 182 LEU 185 -328 THR 183 LEU 185 -329 THR 183 GLU 186 -330 THR 183 THR 187 -331 ALA 184 GLU 186 -332 ALA 184 THR 187 -333 ALA 184 ALA 188 -334 LEU 185 THR 187 -335 LEU 185 ALA 188 -336 GLU 186 ALA 188 -337 GLU 186 LEU 189 -338 THR 187 LEU 189 -339 THR 187 LYS 190 -340 ALA 188 LYS 190 -341 LEU 189 GLY 191 -342 GLY 191 ASP 193 -343 GLU 192 LYS 194 -344 ASP 193 ALA 195 -345 ASP 193 ALA 196 -346 LYS 194 ALA 196 -347 LYS 194 ILE 197 -348 LYS 194 GLU 198 -349 ALA 195 ILE 197 -350 ALA 195 GLU 198 -351 ALA 195 ALA 199 -352 ALA 196 GLU 198 -353 ALA 196 ALA 199 -354 ALA 196 LYS 200 -355 ILE 197 ALA 199 -356 ILE 197 LYS 200 -357 ILE 197 MET 201 -358 GLU 198 LYS 200 -359 GLU 198 MET 201 -360 ALA 199 MET 201 -361 ALA 199 GLN 202 -362 LYS 200 GLN 202 -363 LYS 200 GLU 203 -364 MET 201 GLU 203 -365 MET 201 LEU 204 -366 MET 201 ALA 205 -367 GLN 202 LEU 204 -368 GLN 202 ALA 205 -369 GLN 202 GLN 206 -370 GLU 203 ALA 205 -371 GLU 203 GLN 206 -372 LEU 204 GLN 206 -373 LEU 204 VAL 207 -374 ALA 205 VAL 207 -375 GLN 206 SER 208 -376 VAL 207 GLN 209 -377 SER 208 LYS 210 -378 SER 208 LEU 211 -379 GLN 209 LEU 211 -380 GLN 209 MET 212 -381 LYS 210 MET 212 -382 LYS 210 GLU 213 -383 LYS 210 ILE 214 -384 LEU 211 GLU 213 -385 LEU 211 ILE 214 -386 LEU 211 ALA 215 -387 MET 212 ILE 214 -388 MET 212 ALA 215 -389 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.251393313650 - VDW energy between peptide-group centers: -391.562949548879 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.41809 - 2 VAL 7 ASN 28 -0.54940 - 3 VAL 7 THR 29 -0.54482 - 4 PRO 9 LYS 27 -0.37555 - 5 LEU 10 ALA 26 -0.39968 - 6 LEU 10 GLN 55 -0.49858 - 7 LEU 10 GLY 56 -0.31038 - 8 SER 11 ILE 25 -0.71764 - 9 SER 11 GLN 55 -0.85424 - 10 LEU 12 THR 23 -0.47822 - 11 LEU 12 LEU 24 -0.39087 - 12 LEU 12 LEU 54 -0.66350 - 13 GLY 13 MET 21 -0.36741 - 14 GLY 13 THR 22 -0.45849 - 15 GLY 13 VAL 53 -0.56289 - 16 ILE 14 MET 21 -0.45063 - 17 GLU 15 GLY 19 -0.43327 - 18 GLU 15 VAL 20 -0.86649 - 19 THR 16 GLY 18 -1.12394 - 20 GLY 19 ARG 60 -0.63749 - 21 VAL 20 LYS 59 -0.42768 - 22 VAL 20 ARG 60 -0.55657 - 23 ALA 26 ASN 28 -0.50373 - 24 PRO 32 ILE 91 -0.34957 - 25 THR 33 ASP 90 -0.48018 - 26 LYS 34 THR 88 -0.31067 - 27 LYS 34 PHE 89 -0.48695 - 28 HIS 35 THR 88 -0.45003 - 29 SER 36 VAL 87 -0.37612 - 30 PHE 39 ARG 219 -0.68903 - 31 SER 40 LEU 220 -0.35834 - 32 THR 41 ARG 80 -0.30053 - 33 THR 41 LEU 220 -0.32934 - 34 GLU 43 ASN 45 -0.76906 - 35 GLU 43 PRO 79 -0.52132 - 36 SER 47 ASP 73 -0.33337 - 37 SER 47 GLY 74 -0.33628 - 38 ALA 48 LEU 72 -0.50144 - 39 VAL 49 THR 223 -0.74356 - 40 SER 50 PHE 70 -0.84802 - 41 ILE 51 GLN 69 -1.05093 - 42 HIS 52 GLY 68 -0.57259 - 43 VAL 53 SER 66 -0.82994 - 44 LEU 54 ASN 64 -0.32363 - 45 LEU 54 LYS 65 -0.54251 - 46 GLN 55 ASN 64 -0.30083 - 47 ARG 60 ALA 62 -0.88889 - 48 ALA 61 ASP 63 -0.94675 - 49 ILE 85 ALA 101 -0.38469 - 50 GLU 86 ALA 101 -0.31763 - 51 PHE 89 HIS 98 -0.39686 - 52 ASP 90 LEU 97 -0.59636 - 53 ILE 91 GLY 95 -0.44036 - 54 ILE 91 ILE 96 -0.45351 - 55 ASP 92 ASP 94 -0.79699 - 56 GLY 95 LYS 115 -0.30926 - 57 ILE 96 ILE 114 -0.35525 - 58 LEU 97 THR 113 -0.60305 - 59 HIS 98 ILE 112 -0.62067 - 60 VAL 99 LYS 111 -0.50421 - 61 SER 100 GLU 109 -0.34277 - 62 SER 100 GLN 110 -0.56135 - 63 ALA 101 LYS 108 -0.30743 - 64 ALA 101 GLU 109 -0.30046 - 65 LYS 102 GLY 107 -0.44881 - 66 ASP 103 ASN 105 -0.76595 - 67 LYS 115 SER 117 -0.91360 - 68 LEU 120 GLU 124 -0.45225 - 69 ASN 121 ASP 123 -1.03216 - 70 ASN 121 GLU 124 -0.63447 - 71 GLU 122 GLU 124 -1.58251 - 72 GLU 122 ILE 125 -0.61989 - 73 ASP 123 ILE 125 -1.17108 - 74 ASP 123 GLN 126 -0.57452 - 75 GLU 124 GLN 126 -1.57813 - 76 GLU 124 LYS 127 -0.67846 - 77 ILE 125 LYS 127 -1.37772 - 78 ILE 125 MET 128 -0.37726 - 79 GLN 126 MET 128 -1.15139 - 80 GLN 126 VAL 129 -0.61335 - 81 LYS 127 VAL 129 -1.46759 - 82 LYS 127 ARG 130 -0.48514 - 83 MET 128 ARG 130 -0.77335 - 84 MET 128 ASP 131 -0.43712 - 85 VAL 129 ASP 131 -1.11461 - 86 VAL 129 ALA 132 -0.30578 - 87 ARG 130 ALA 132 -0.60111 - 88 ARG 130 GLU 133 -0.30248 - 89 ASP 131 GLU 133 -1.37431 - 90 ASP 131 ALA 134 -0.44289 - 91 ALA 132 ALA 134 -0.89803 - 92 ALA 132 ASN 135 -0.54363 - 93 GLU 133 ASN 135 -1.33548 - 94 ASN 135 GLU 137 -1.37816 - 95 ASN 135 ALA 138 -0.53931 - 96 ALA 136 ALA 138 -1.04172 - 97 ALA 136 ASP 139 -0.48998 - 98 GLU 137 ASP 139 -1.58498 - 99 GLU 137 ARG 140 -0.52081 -100 ALA 138 ARG 140 -1.12551 -101 ALA 138 LYS 141 -0.56869 -102 ASP 139 LYS 141 -1.25280 -103 ASP 139 PHE 142 -0.45916 -104 ARG 140 PHE 142 -0.83177 -105 ARG 140 GLU 143 -0.53956 -106 LYS 141 GLU 143 -1.55884 -107 LYS 141 GLU 144 -0.41867 -108 PHE 142 GLU 144 -0.81645 -109 PHE 142 LEU 145 -0.36666 -110 GLU 143 LEU 145 -1.47308 -111 GLU 143 VAL 146 -0.40583 -112 GLU 144 VAL 146 -0.75120 -113 GLU 144 GLN 147 -0.35972 -114 LEU 145 GLN 147 -1.09340 -115 LEU 145 THR 148 -0.40615 -116 VAL 146 THR 148 -0.74392 -117 VAL 146 ARG 149 -0.44766 -118 GLN 147 ARG 149 -1.17219 -119 GLN 147 ASN 150 -0.41068 -120 THR 148 ASN 150 -0.85054 -121 THR 148 GLN 151 -0.31166 -122 ARG 149 GLN 151 -1.35648 -123 ARG 149 GLY 152 -0.45396 -124 ASN 150 GLY 152 -1.02475 -125 ASN 150 ASP 153 -0.36411 -126 GLN 151 ASP 153 -1.09925 -127 GLN 151 HIS 154 -0.57757 -128 GLY 152 HIS 154 -1.70690 -129 GLY 152 LEU 155 -0.82692 -130 ASP 153 LEU 155 -1.38854 -131 ASP 153 LEU 156 -0.64059 -132 HIS 154 LEU 156 -1.14864 -133 HIS 154 HIS 157 -0.59866 -134 LEU 155 HIS 157 -1.06175 -135 LEU 155 SER 158 -0.49912 -136 LEU 156 SER 158 -0.90681 -137 LEU 156 THR 159 -0.49295 -138 HIS 157 THR 159 -0.96062 -139 SER 158 ARG 160 -0.56603 -140 SER 158 LYS 161 -0.39892 -141 THR 159 LYS 161 -1.33064 -142 THR 159 GLN 162 -0.36140 -143 ARG 160 GLN 162 -0.58139 -144 LYS 161 VAL 163 -1.28702 -145 LYS 161 GLU 164 -0.47166 -146 GLN 162 GLU 164 -0.97725 -147 GLN 162 GLU 165 -0.39321 -148 VAL 163 GLU 165 -1.25911 -149 VAL 163 ALA 166 -0.42559 -150 GLU 164 ALA 166 -1.13689 -151 ALA 166 ASP 168 -0.90573 -152 ALA 166 LYS 169 -0.44130 -153 GLY 167 LYS 169 -0.66816 -154 PRO 171 ASP 173 -1.31713 -155 PRO 171 ASP 174 -0.66097 -156 ALA 172 ASP 174 -1.30722 -157 ALA 172 LYS 175 -0.47551 -158 ASP 173 LYS 175 -0.88817 -159 ASP 174 THR 176 -0.84560 -160 ASP 174 ALA 177 -0.33905 -161 LYS 175 ALA 177 -0.92076 -162 LYS 175 ILE 178 -0.41611 -163 THR 176 ILE 178 -0.94333 -164 THR 176 GLU 179 -0.37270 -165 ALA 177 GLU 179 -0.98626 -166 ALA 177 SER 180 -0.50747 -167 ILE 178 SER 180 -1.37084 -168 ILE 178 ALA 181 -0.63122 -169 GLU 179 ALA 181 -1.17289 -170 GLU 179 LEU 182 -0.46071 -171 SER 180 LEU 182 -1.05934 -172 SER 180 THR 183 -0.42160 -173 ALA 181 THR 183 -1.05480 -174 ALA 181 ALA 184 -0.47923 -175 LEU 182 ALA 184 -1.16171 -176 LEU 182 LEU 185 -0.48870 -177 THR 183 LEU 185 -1.13238 -178 THR 183 GLU 186 -0.44893 -179 ALA 184 GLU 186 -1.15715 -180 ALA 184 THR 187 -0.64925 -181 LEU 185 THR 187 -1.50063 -182 LEU 185 ALA 188 -0.63905 -183 GLU 186 ALA 188 -1.18298 -184 GLU 186 LEU 189 -0.37562 -185 THR 187 LEU 189 -1.00440 -186 ALA 188 LYS 190 -0.66470 -187 ASP 193 ALA 195 -1.01400 -188 ASP 193 ALA 196 -0.39783 -189 LYS 194 ALA 196 -1.17491 -190 LYS 194 ILE 197 -0.60252 -191 ALA 195 ILE 197 -1.32744 -192 ALA 195 GLU 198 -0.81065 -193 ALA 196 GLU 198 -1.41832 -194 ALA 196 ALA 199 -0.54715 -195 ILE 197 ALA 199 -1.00315 -196 ILE 197 LYS 200 -0.53050 -197 GLU 198 LYS 200 -1.23241 -198 GLU 198 MET 201 -0.38862 -199 ALA 199 MET 201 -0.82350 -200 ALA 199 GLN 202 -0.37443 -201 LYS 200 GLN 202 -1.41700 -202 LYS 200 GLU 203 -0.51556 -203 MET 201 GLU 203 -1.22654 -204 MET 201 LEU 204 -0.59307 -205 GLN 202 LEU 204 -1.67169 -206 GLN 202 ALA 205 -0.87213 -207 GLU 203 ALA 205 -1.48082 -208 GLU 203 GLN 206 -0.39113 -209 LEU 204 GLN 206 -0.88252 -210 LEU 204 VAL 207 -0.34000 -211 ALA 205 VAL 207 -0.64170 -212 SER 208 LYS 210 -0.97019 -213 SER 208 LEU 211 -0.44171 -214 GLN 209 LEU 211 -1.01215 -215 GLN 209 MET 212 -0.41030 -216 LYS 210 MET 212 -1.22260 -217 LYS 210 GLU 213 -0.53532 -218 LEU 211 GLU 213 -1.38336 -219 LEU 211 ILE 214 -0.78403 -220 MET 212 ILE 214 -1.39444 -221 MET 212 ALA 215 -0.58581 -222 GLU 213 ALA 215 -0.94173 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.41809 - 2 VAL 7 ASN 28 -0.54940 - 3 PRO 9 LYS 27 -0.37555 - 4 LEU 10 ALA 26 -0.39968 - 5 LEU 10 GLY 56 -0.31038 - 6 SER 11 ILE 25 -0.71764 - 7 SER 11 GLN 55 -0.85424 - 8 LEU 12 THR 23 -0.47822 - 9 LEU 12 LEU 54 -0.66350 - 10 GLY 13 THR 22 -0.45849 - 11 GLY 13 VAL 53 -0.56289 - 12 ILE 14 MET 21 -0.45063 - 13 GLU 15 VAL 20 -0.86649 - 14 THR 16 GLY 18 -1.12394 - 15 GLY 19 ARG 60 -0.63749 - 16 VAL 20 LYS 59 -0.42768 - 17 ALA 26 ASN 28 -0.50373 - 18 PRO 32 ILE 91 -0.34957 - 19 THR 33 ASP 90 -0.48018 - 20 LYS 34 PHE 89 -0.48695 - 21 HIS 35 THR 88 -0.45003 - 22 SER 36 VAL 87 -0.37612 - 23 PHE 39 ARG 219 -0.68903 - 24 SER 40 LEU 220 -0.35834 - 25 THR 41 ARG 80 -0.30053 - 26 GLU 43 ASN 45 -0.76906 - 27 GLU 43 PRO 79 -0.52132 - 28 SER 47 GLY 74 -0.33628 - 29 ALA 48 LEU 72 -0.50144 - 30 VAL 49 THR 223 -0.74356 - 31 SER 50 PHE 70 -0.84802 - 32 ILE 51 GLN 69 -1.05093 - 33 HIS 52 GLY 68 -0.57259 - 34 VAL 53 SER 66 -0.82994 - 35 LEU 54 LYS 65 -0.54251 - 36 GLN 55 ASN 64 -0.30083 - 37 ARG 60 ALA 62 -0.88889 - 38 ALA 61 ASP 63 -0.94675 - 39 ILE 85 ALA 101 -0.38469 - 40 PHE 89 HIS 98 -0.39686 - 41 ASP 90 LEU 97 -0.59636 - 42 ILE 91 ILE 96 -0.45351 - 43 ASP 92 ASP 94 -0.79699 - 44 GLY 95 LYS 115 -0.30926 - 45 ILE 96 ILE 114 -0.35525 - 46 LEU 97 THR 113 -0.60305 - 47 HIS 98 ILE 112 -0.62067 - 48 VAL 99 LYS 111 -0.50421 - 49 SER 100 GLN 110 -0.56135 - 50 ALA 101 LYS 108 -0.30743 - 51 LYS 102 GLY 107 -0.44881 - 52 ASP 103 ASN 105 -0.76595 - 53 LYS 115 SER 117 -0.91360 - 54 LEU 120 GLU 124 -0.45225 - 55 ASN 121 ASP 123 -1.03216 - 56 ASN 121 GLU 124 -0.63447 - 57 GLU 122 GLU 124 -1.58251 - 58 GLU 122 ILE 125 -0.61989 - 59 ASP 123 ILE 125 -1.17108 - 60 ASP 123 GLN 126 -0.57452 - 61 GLU 124 GLN 126 -1.57813 - 62 GLU 124 LYS 127 -0.67846 - 63 ILE 125 LYS 127 -1.37772 - 64 ILE 125 MET 128 -0.37726 - 65 GLN 126 MET 128 -1.15139 - 66 GLN 126 VAL 129 -0.61335 - 67 LYS 127 VAL 129 -1.46759 - 68 LYS 127 ARG 130 -0.48514 - 69 MET 128 ARG 130 -0.77335 - 70 MET 128 ASP 131 -0.43712 - 71 VAL 129 ASP 131 -1.11461 - 72 VAL 129 ALA 132 -0.30578 - 73 ARG 130 ALA 132 -0.60111 - 74 ARG 130 GLU 133 -0.30248 - 75 ASP 131 GLU 133 -1.37431 - 76 ASP 131 ALA 134 -0.44289 - 77 ALA 132 ALA 134 -0.89803 - 78 ALA 132 ASN 135 -0.54363 - 79 GLU 133 ASN 135 -1.33548 - 80 ASN 135 GLU 137 -1.37816 - 81 ASN 135 ALA 138 -0.53931 - 82 ALA 136 ALA 138 -1.04172 - 83 ALA 136 ASP 139 -0.48998 - 84 GLU 137 ASP 139 -1.58498 - 85 GLU 137 ARG 140 -0.52081 - 86 ALA 138 ARG 140 -1.12551 - 87 ALA 138 LYS 141 -0.56869 - 88 ASP 139 LYS 141 -1.25280 - 89 ASP 139 PHE 142 -0.45916 - 90 ARG 140 PHE 142 -0.83177 - 91 ARG 140 GLU 143 -0.53956 - 92 LYS 141 GLU 143 -1.55884 - 93 LYS 141 GLU 144 -0.41867 - 94 PHE 142 GLU 144 -0.81645 - 95 PHE 142 LEU 145 -0.36666 - 96 GLU 143 LEU 145 -1.47308 - 97 GLU 143 VAL 146 -0.40583 - 98 GLU 144 VAL 146 -0.75120 - 99 GLU 144 GLN 147 -0.35972 -100 LEU 145 GLN 147 -1.09340 -101 LEU 145 THR 148 -0.40615 -102 VAL 146 THR 148 -0.74392 -103 VAL 146 ARG 149 -0.44766 -104 GLN 147 ARG 149 -1.17219 -105 GLN 147 ASN 150 -0.41068 -106 THR 148 ASN 150 -0.85054 -107 THR 148 GLN 151 -0.31166 -108 ARG 149 GLN 151 -1.35648 -109 ARG 149 GLY 152 -0.45396 -110 ASN 150 GLY 152 -1.02475 -111 ASN 150 ASP 153 -0.36411 -112 GLN 151 ASP 153 -1.09925 -113 GLN 151 HIS 154 -0.57757 -114 GLY 152 HIS 154 -1.70690 -115 GLY 152 LEU 155 -0.82692 -116 ASP 153 LEU 155 -1.38854 -117 ASP 153 LEU 156 -0.64059 -118 HIS 154 LEU 156 -1.14864 -119 HIS 154 HIS 157 -0.59866 -120 LEU 155 HIS 157 -1.06175 -121 LEU 155 SER 158 -0.49912 -122 LEU 156 SER 158 -0.90681 -123 LEU 156 THR 159 -0.49295 -124 HIS 157 THR 159 -0.96062 -125 SER 158 ARG 160 -0.56603 -126 SER 158 LYS 161 -0.39892 -127 THR 159 LYS 161 -1.33064 -128 THR 159 GLN 162 -0.36140 -129 ARG 160 GLN 162 -0.58139 -130 LYS 161 VAL 163 -1.28702 -131 LYS 161 GLU 164 -0.47166 -132 GLN 162 GLU 164 -0.97725 -133 GLN 162 GLU 165 -0.39321 -134 VAL 163 GLU 165 -1.25911 -135 VAL 163 ALA 166 -0.42559 -136 GLU 164 ALA 166 -1.13689 -137 ALA 166 ASP 168 -0.90573 -138 ALA 166 LYS 169 -0.44130 -139 GLY 167 LYS 169 -0.66816 -140 PRO 171 ASP 173 -1.31713 -141 PRO 171 ASP 174 -0.66097 -142 ALA 172 ASP 174 -1.30722 -143 ALA 172 LYS 175 -0.47551 -144 ASP 173 LYS 175 -0.88817 -145 ASP 174 THR 176 -0.84560 -146 ASP 174 ALA 177 -0.33905 -147 LYS 175 ALA 177 -0.92076 -148 LYS 175 ILE 178 -0.41611 -149 THR 176 ILE 178 -0.94333 -150 THR 176 GLU 179 -0.37270 -151 ALA 177 GLU 179 -0.98626 -152 ALA 177 SER 180 -0.50747 -153 ILE 178 SER 180 -1.37084 -154 ILE 178 ALA 181 -0.63122 -155 GLU 179 ALA 181 -1.17289 -156 GLU 179 LEU 182 -0.46071 -157 SER 180 LEU 182 -1.05934 -158 SER 180 THR 183 -0.42160 -159 ALA 181 THR 183 -1.05480 -160 ALA 181 ALA 184 -0.47923 -161 LEU 182 ALA 184 -1.16171 -162 LEU 182 LEU 185 -0.48870 -163 THR 183 LEU 185 -1.13238 -164 THR 183 GLU 186 -0.44893 -165 ALA 184 GLU 186 -1.15715 -166 ALA 184 THR 187 -0.64925 -167 LEU 185 THR 187 -1.50063 -168 LEU 185 ALA 188 -0.63905 -169 GLU 186 ALA 188 -1.18298 -170 GLU 186 LEU 189 -0.37562 -171 THR 187 LEU 189 -1.00440 -172 ALA 188 LYS 190 -0.66470 -173 ASP 193 ALA 195 -1.01400 -174 ASP 193 ALA 196 -0.39783 -175 LYS 194 ALA 196 -1.17491 -176 LYS 194 ILE 197 -0.60252 -177 ALA 195 ILE 197 -1.32744 -178 ALA 195 GLU 198 -0.81065 -179 ALA 196 GLU 198 -1.41832 -180 ALA 196 ALA 199 -0.54715 -181 ILE 197 ALA 199 -1.00315 -182 ILE 197 LYS 200 -0.53050 -183 GLU 198 LYS 200 -1.23241 -184 GLU 198 MET 201 -0.38862 -185 ALA 199 MET 201 -0.82350 -186 ALA 199 GLN 202 -0.37443 -187 LYS 200 GLN 202 -1.41700 -188 LYS 200 GLU 203 -0.51556 -189 MET 201 GLU 203 -1.22654 -190 MET 201 LEU 204 -0.59307 -191 GLN 202 LEU 204 -1.67169 -192 GLN 202 ALA 205 -0.87213 -193 GLU 203 ALA 205 -1.48082 -194 GLU 203 GLN 206 -0.39113 -195 LEU 204 GLN 206 -0.88252 -196 LEU 204 VAL 207 -0.34000 -197 ALA 205 VAL 207 -0.64170 -198 SER 208 LYS 210 -0.97019 -199 SER 208 LEU 211 -0.44171 -200 GLN 209 LEU 211 -1.01215 -201 GLN 209 MET 212 -0.41030 -202 LYS 210 MET 212 -1.22260 -203 LYS 210 GLU 213 -0.53532 -204 LEU 211 GLU 213 -1.38336 -205 LEU 211 ILE 214 -0.78403 -206 MET 212 ILE 214 -1.39444 -207 MET 212 ALA 215 -0.58581 -208 GLU 213 ALA 215 -0.94173 -Helix 1 121 135 -Helix 2 136 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 136 - helix 137 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.374722775477341 1 - roznica 0.375011148527478 1 - roznica 0.375297128382784 1 - roznica 0.375580479793740 1 - roznica 0.375860965963024 1 - roznica 0.376138348271239 1 - roznica 0.376412386045256 1 - roznica 0.376682836348403 1 - roznica 0.376949453854060 1 - roznica 0.377211990764834 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 ARG 80 - 86 THR 41 LEU 220 - 87 THR 41 LEU 221 - 88 ALA 42 ARG 80 - 89 GLU 43 ASN 45 - 90 GLU 43 PRO 79 - 91 ASP 44 GLN 46 - 92 ASP 44 PRO 77 - 93 ASP 44 ALA 78 - 94 ASP 44 PRO 79 - 95 ASN 45 SER 47 - 96 ASN 45 PRO 77 - 97 GLN 46 ALA 48 - 98 SER 47 ASP 73 - 99 SER 47 GLY 74 -100 ALA 48 ASN 71 -101 ALA 48 LEU 72 -102 ALA 48 ASP 73 -103 ALA 48 THR 223 -104 VAL 49 PHE 70 -105 VAL 49 ASN 71 -106 VAL 49 LEU 222 -107 VAL 49 THR 223 -108 SER 50 GLN 69 -109 SER 50 PHE 70 -110 SER 50 ASN 71 -111 ILE 51 GLY 68 -112 ILE 51 GLN 69 -113 ILE 51 PHE 70 -114 HIS 52 SER 66 -115 HIS 52 LEU 67 -116 HIS 52 GLY 68 -117 HIS 52 GLN 69 -118 VAL 53 LYS 65 -119 VAL 53 SER 66 -120 VAL 53 LEU 67 -121 LEU 54 ASN 64 -122 LEU 54 LYS 65 -123 LEU 54 SER 66 -124 GLN 55 ASN 64 -125 GLY 56 ARG 58 -126 GLU 57 LYS 59 -127 ARG 58 ARG 60 -128 LYS 59 ALA 61 -129 ARG 60 ALA 62 -130 ARG 60 ASP 63 -131 ALA 61 ASP 63 -132 ALA 62 ASN 64 -133 LYS 65 LEU 67 -134 SER 66 GLY 68 -135 ILE 75 PRO 77 -136 ALA 78 ARG 80 -137 PRO 79 GLY 81 -138 ARG 80 MET 82 -139 GLY 81 PRO 83 -140 ILE 85 ALA 101 -141 ILE 85 LYS 102 -142 GLU 86 SER 100 -143 GLU 86 ALA 101 -144 VAL 87 VAL 99 -145 VAL 87 SER 100 -146 THR 88 HIS 98 -147 THR 88 VAL 99 -148 PHE 89 LEU 97 -149 PHE 89 HIS 98 -150 ASP 90 ILE 96 -151 ASP 90 LEU 97 -152 ILE 91 ALA 93 -153 ILE 91 ASP 94 -154 ILE 91 GLY 95 -155 ILE 91 ILE 96 -156 ILE 91 LEU 97 -157 ASP 92 ASP 94 -158 ASP 92 GLY 95 -159 ALA 93 GLY 95 -160 GLY 95 LYS 115 -161 ILE 96 THR 113 -162 ILE 96 ILE 114 -163 ILE 96 LYS 115 -164 LEU 97 ILE 112 -165 LEU 97 THR 113 -166 HIS 98 LYS 111 -167 HIS 98 ILE 112 -168 HIS 98 THR 113 -169 VAL 99 GLN 110 -170 VAL 99 LYS 111 -171 SER 100 GLU 109 -172 SER 100 GLN 110 -173 ALA 101 LYS 108 -174 ALA 101 GLU 109 -175 LYS 102 LYS 104 -176 LYS 102 SER 106 -177 LYS 102 GLY 107 -178 LYS 102 LYS 108 -179 ASP 103 ASN 105 -180 ASP 103 SER 106 -181 LYS 104 SER 106 -182 ASN 105 GLY 107 -183 ILE 114 ALA 116 -184 LYS 115 SER 117 -185 ALA 116 SER 118 -186 LEU 120 GLU 122 -187 LEU 120 ASP 123 -188 LEU 120 GLU 124 -189 ASN 121 ASP 123 -190 ASN 121 GLU 124 -191 ASN 121 ILE 125 -192 GLU 122 GLU 124 -193 GLU 122 ILE 125 -194 GLU 122 GLN 126 -195 ASP 123 ILE 125 -196 ASP 123 GLN 126 -197 ASP 123 LYS 127 -198 GLU 124 GLN 126 -199 GLU 124 LYS 127 -200 ILE 125 LYS 127 -201 ILE 125 MET 128 -202 GLN 126 MET 128 -203 GLN 126 VAL 129 -204 GLN 126 ARG 130 -205 LYS 127 VAL 129 -206 LYS 127 ARG 130 -207 LYS 127 ASP 131 -208 MET 128 ARG 130 -209 MET 128 ASP 131 -210 VAL 129 ASP 131 -211 VAL 129 ALA 132 -212 ARG 130 ALA 132 -213 ARG 130 GLU 133 -214 ASP 131 GLU 133 -215 ASP 131 ALA 134 -216 ASP 131 ASN 135 -217 ALA 132 ALA 134 -218 ALA 132 ASN 135 -219 GLU 133 ASN 135 -220 ALA 134 ALA 136 -221 ASN 135 GLU 137 -222 ASN 135 ALA 138 -223 ALA 136 ALA 138 -224 ALA 136 ASP 139 -225 GLU 137 ASP 139 -226 GLU 137 ARG 140 -227 GLU 137 LYS 141 -228 ALA 138 ARG 140 -229 ALA 138 LYS 141 -230 ALA 138 PHE 142 -231 ASP 139 LYS 141 -232 ASP 139 PHE 142 -233 ASP 139 GLU 143 -234 ARG 140 PHE 142 -235 ARG 140 GLU 143 -236 ARG 140 GLU 144 -237 LYS 141 GLU 143 -238 LYS 141 GLU 144 -239 PHE 142 GLU 144 -240 PHE 142 LEU 145 -241 GLU 143 LEU 145 -242 GLU 143 VAL 146 -243 GLU 144 VAL 146 -244 GLU 144 GLN 147 -245 LEU 145 GLN 147 -246 LEU 145 THR 148 -247 LEU 145 ARG 149 -248 VAL 146 THR 148 -249 VAL 146 ARG 149 -250 VAL 146 ASN 150 -251 GLN 147 ARG 149 -252 GLN 147 ASN 150 -253 THR 148 ASN 150 -254 THR 148 GLN 151 -255 ARG 149 GLN 151 -256 ARG 149 GLY 152 -257 ASN 150 GLY 152 -258 ASN 150 ASP 153 -259 GLN 151 ASP 153 -260 GLN 151 HIS 154 -261 GLN 151 LEU 155 -262 GLY 152 HIS 154 -263 GLY 152 LEU 155 -264 GLY 152 LEU 156 -265 ASP 153 LEU 155 -266 ASP 153 LEU 156 -267 ASP 153 HIS 157 -268 HIS 154 LEU 156 -269 HIS 154 HIS 157 -270 HIS 154 SER 158 -271 LEU 155 HIS 157 -272 LEU 155 SER 158 -273 LEU 155 THR 159 -274 LEU 156 SER 158 -275 LEU 156 THR 159 -276 HIS 157 THR 159 -277 HIS 157 ARG 160 -278 SER 158 ARG 160 -279 SER 158 LYS 161 -280 SER 158 GLN 162 -281 THR 159 LYS 161 -282 THR 159 GLN 162 -283 ARG 160 GLN 162 -284 ARG 160 VAL 163 -285 LYS 161 VAL 163 -286 LYS 161 GLU 164 -287 GLN 162 GLU 164 -288 GLN 162 GLU 165 -289 VAL 163 GLU 165 -290 VAL 163 ALA 166 -291 GLU 164 ALA 166 -292 GLU 165 GLY 167 -293 ALA 166 ASP 168 -294 ALA 166 LYS 169 -295 GLY 167 LYS 169 -296 ASP 168 LEU 170 -297 LEU 170 ALA 172 -298 LEU 170 ASP 173 -299 LEU 170 ASP 174 -300 PRO 171 ASP 173 -301 PRO 171 ASP 174 -302 PRO 171 LYS 175 -303 ALA 172 ASP 174 -304 ALA 172 LYS 175 -305 ASP 173 LYS 175 -306 ASP 173 THR 176 -307 ASP 174 THR 176 -308 ASP 174 ALA 177 -309 LYS 175 ALA 177 -310 LYS 175 ILE 178 -311 THR 176 ILE 178 -312 THR 176 GLU 179 -313 ALA 177 GLU 179 -314 ALA 177 SER 180 -315 ALA 177 ALA 181 -316 ILE 178 SER 180 -317 ILE 178 ALA 181 -318 ILE 178 LEU 182 -319 GLU 179 ALA 181 -320 GLU 179 LEU 182 -321 SER 180 LEU 182 -322 SER 180 THR 183 -323 ALA 181 THR 183 -324 ALA 181 ALA 184 -325 LEU 182 ALA 184 -326 LEU 182 LEU 185 -327 THR 183 LEU 185 -328 THR 183 GLU 186 -329 THR 183 THR 187 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ALA 196 LYS 200 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 ILE 197 MET 201 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLN 202 GLN 206 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 GLN 206 SER 208 -375 VAL 207 GLN 209 -376 SER 208 LYS 210 -377 SER 208 LEU 211 -378 GLN 209 LEU 211 -379 GLN 209 MET 212 -380 LYS 210 MET 212 -381 LYS 210 GLU 213 -382 LYS 210 ILE 214 -383 LEU 211 GLU 213 -384 LEU 211 ILE 214 -385 LEU 211 ALA 215 -386 MET 212 ILE 214 -387 MET 212 ALA 215 -388 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.446690378143 - VDW energy between peptide-group centers: -390.888858092083 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.41397 - 2 VAL 7 ASN 28 -0.54759 - 3 VAL 7 THR 29 -0.54115 - 4 PRO 9 LYS 27 -0.37645 - 5 LEU 10 ALA 26 -0.39982 - 6 LEU 10 GLN 55 -0.49746 - 7 LEU 10 GLY 56 -0.31100 - 8 SER 11 ILE 25 -0.70980 - 9 SER 11 GLN 55 -0.86143 - 10 LEU 12 THR 23 -0.47637 - 11 LEU 12 LEU 24 -0.38507 - 12 LEU 12 LEU 54 -0.66634 - 13 GLY 13 MET 21 -0.37322 - 14 GLY 13 THR 22 -0.46705 - 15 GLY 13 VAL 53 -0.56174 - 16 ILE 14 MET 21 -0.45295 - 17 GLU 15 GLY 19 -0.42682 - 18 GLU 15 VAL 20 -0.85570 - 19 THR 16 GLY 18 -1.10454 - 20 GLY 19 ARG 60 -0.63105 - 21 VAL 20 LYS 59 -0.42889 - 22 VAL 20 ARG 60 -0.55581 - 23 ALA 26 ASN 28 -0.50153 - 24 PRO 32 ILE 91 -0.34776 - 25 THR 33 ASP 90 -0.48148 - 26 LYS 34 THR 88 -0.30775 - 27 LYS 34 PHE 89 -0.48568 - 28 HIS 35 THR 88 -0.44937 - 29 SER 36 VAL 87 -0.37575 - 30 PHE 39 ARG 219 -0.68878 - 31 SER 40 LEU 220 -0.36403 - 32 THR 41 LEU 220 -0.33608 - 33 GLU 43 ASN 45 -0.76972 - 34 GLU 43 PRO 79 -0.53925 - 35 SER 47 ASP 73 -0.33195 - 36 SER 47 GLY 74 -0.33635 - 37 ALA 48 LEU 72 -0.50555 - 38 VAL 49 THR 223 -0.74373 - 39 SER 50 PHE 70 -0.84780 - 40 ILE 51 GLN 69 -1.04461 - 41 HIS 52 GLY 68 -0.56946 - 42 VAL 53 SER 66 -0.82612 - 43 LEU 54 ASN 64 -0.32339 - 44 LEU 54 LYS 65 -0.53923 - 45 GLN 55 ASN 64 -0.30081 - 46 ARG 60 ALA 62 -0.89300 - 47 ALA 61 ASP 63 -0.94913 - 48 ILE 85 ALA 101 -0.37632 - 49 GLU 86 ALA 101 -0.31568 - 50 PHE 89 HIS 98 -0.39638 - 51 ASP 90 LEU 97 -0.59633 - 52 ILE 91 GLY 95 -0.44297 - 53 ILE 91 ILE 96 -0.45522 - 54 ASP 92 ASP 94 -0.80468 - 55 GLY 95 LYS 115 -0.30677 - 56 ILE 96 ILE 114 -0.35574 - 57 LEU 97 THR 113 -0.60420 - 58 HIS 98 ILE 112 -0.61877 - 59 VAL 99 LYS 111 -0.50653 - 60 SER 100 GLU 109 -0.34271 - 61 SER 100 GLN 110 -0.56724 - 62 ALA 101 LYS 108 -0.30874 - 63 ALA 101 GLU 109 -0.30179 - 64 LYS 102 GLY 107 -0.44834 - 65 ASP 103 ASN 105 -0.77957 - 66 LYS 115 SER 117 -0.91303 - 67 LEU 120 GLU 124 -0.45618 - 68 ASN 121 ASP 123 -1.02772 - 69 ASN 121 GLU 124 -0.65633 - 70 GLU 122 GLU 124 -1.65437 - 71 GLU 122 ILE 125 -0.62721 - 72 ASP 123 ILE 125 -1.14785 - 73 ASP 123 GLN 126 -0.56927 - 74 GLU 124 GLN 126 -1.55617 - 75 GLU 124 LYS 127 -0.67796 - 76 ILE 125 LYS 127 -1.41106 - 77 ILE 125 MET 128 -0.37629 - 78 GLN 126 MET 128 -1.15885 - 79 GLN 126 VAL 129 -0.61569 - 80 LYS 127 VAL 129 -1.44622 - 81 LYS 127 ARG 130 -0.48180 - 82 MET 128 ARG 130 -0.77077 - 83 MET 128 ASP 131 -0.44234 - 84 VAL 129 ASP 131 -1.12922 - 85 VAL 129 ALA 132 -0.30572 - 86 ARG 130 ALA 132 -0.59306 - 87 ASP 131 GLU 133 -1.32657 - 88 ASP 131 ALA 134 -0.43495 - 89 ALA 132 ALA 134 -0.88761 - 90 ALA 132 ASN 135 -0.55411 - 91 GLU 133 ASN 135 -1.40135 - 92 ASN 135 GLU 137 -1.34259 - 93 ASN 135 ALA 138 -0.52738 - 94 ALA 136 ALA 138 -1.03123 - 95 ALA 136 ASP 139 -0.49139 - 96 GLU 137 ASP 139 -1.64420 - 97 GLU 137 ARG 140 -0.53113 - 98 ALA 138 ARG 140 -1.11932 - 99 ALA 138 LYS 141 -0.57518 -100 ASP 139 LYS 141 -1.25982 -101 ASP 139 PHE 142 -0.44929 -102 ARG 140 PHE 142 -0.81390 -103 ARG 140 GLU 143 -0.53188 -104 LYS 141 GLU 143 -1.53301 -105 LYS 141 GLU 144 -0.41820 -106 PHE 142 GLU 144 -0.82357 -107 PHE 142 LEU 145 -0.36939 -108 GLU 143 LEU 145 -1.51149 -109 GLU 143 VAL 146 -0.41277 -110 GLU 144 VAL 146 -0.75120 -111 GLU 144 GLN 147 -0.36154 -112 LEU 145 GLN 147 -1.10022 -113 LEU 145 THR 148 -0.40610 -114 VAL 146 THR 148 -0.75188 -115 VAL 146 ARG 149 -0.44857 -116 GLN 147 ARG 149 -1.16628 -117 GLN 147 ASN 150 -0.40700 -118 THR 148 ASN 150 -0.84937 -119 THR 148 GLN 151 -0.30957 -120 ARG 149 GLN 151 -1.36815 -121 ARG 149 GLY 152 -0.45882 -122 ASN 150 GLY 152 -1.03294 -123 ASN 150 ASP 153 -0.36105 -124 GLN 151 ASP 153 -1.08895 -125 GLN 151 HIS 154 -0.57138 -126 GLY 152 HIS 154 -1.68808 -127 GLY 152 LEU 155 -0.82028 -128 ASP 153 LEU 155 -1.39434 -129 ASP 153 LEU 156 -0.64447 -130 HIS 154 LEU 156 -1.15853 -131 HIS 154 HIS 157 -0.60347 -132 LEU 155 HIS 157 -1.06340 -133 LEU 155 SER 158 -0.50297 -134 LEU 156 SER 158 -0.91745 -135 LEU 156 THR 159 -0.49949 -136 HIS 157 THR 159 -0.96278 -137 SER 158 ARG 160 -0.55521 -138 SER 158 LYS 161 -0.38989 -139 THR 159 LYS 161 -1.31373 -140 THR 159 GLN 162 -0.35889 -141 ARG 160 GLN 162 -0.57900 -142 LYS 161 VAL 163 -1.32553 -143 LYS 161 GLU 164 -0.47929 -144 GLN 162 GLU 164 -0.96457 -145 GLN 162 GLU 165 -0.38999 -146 VAL 163 GLU 165 -1.24682 -147 VAL 163 ALA 166 -0.42452 -148 GLU 164 ALA 166 -1.14697 -149 ALA 166 ASP 168 -0.90807 -150 ALA 166 LYS 169 -0.44104 -151 GLY 167 LYS 169 -0.66672 -152 PRO 171 ASP 173 -1.32627 -153 PRO 171 ASP 174 -0.66442 -154 ALA 172 ASP 174 -1.32092 -155 ALA 172 LYS 175 -0.47875 -156 ASP 173 LYS 175 -0.88700 -157 ASP 174 THR 176 -0.84427 -158 ASP 174 ALA 177 -0.33663 -159 LYS 175 ALA 177 -0.91593 -160 LYS 175 ILE 178 -0.41365 -161 THR 176 ILE 178 -0.93923 -162 THR 176 GLU 179 -0.37412 -163 ALA 177 GLU 179 -0.99624 -164 ALA 177 SER 180 -0.51605 -165 ILE 178 SER 180 -1.38465 -166 ILE 178 ALA 181 -0.63312 -167 GLU 179 ALA 181 -1.16721 -168 GLU 179 LEU 182 -0.45856 -169 SER 180 LEU 182 -1.04909 -170 SER 180 THR 183 -0.42059 -171 ALA 181 THR 183 -1.05840 -172 ALA 181 ALA 184 -0.48234 -173 LEU 182 ALA 184 -1.17654 -174 LEU 182 LEU 185 -0.49280 -175 THR 183 LEU 185 -1.13343 -176 THR 183 GLU 186 -0.45033 -177 ALA 184 GLU 186 -1.16797 -178 ALA 184 THR 187 -0.64761 -179 LEU 185 THR 187 -1.49988 -180 LEU 185 ALA 188 -0.63694 -181 GLU 186 ALA 188 -1.17449 -182 GLU 186 LEU 189 -0.37239 -183 THR 187 LEU 189 -1.00752 -184 ALA 188 LYS 190 -0.66285 -185 ASP 193 ALA 195 -1.02122 -186 ASP 193 ALA 196 -0.39670 -187 LYS 194 ALA 196 -1.15711 -188 LYS 194 ILE 197 -0.60008 -189 ALA 195 ILE 197 -1.33397 -190 ALA 195 GLU 198 -0.81720 -191 ALA 196 GLU 198 -1.42456 -192 ALA 196 ALA 199 -0.55025 -193 ILE 197 ALA 199 -1.00522 -194 ILE 197 LYS 200 -0.52569 -195 GLU 198 LYS 200 -1.21072 -196 GLU 198 MET 201 -0.38570 -197 ALA 199 MET 201 -0.82615 -198 ALA 199 GLN 202 -0.37555 -199 LYS 200 GLN 202 -1.43803 -200 LYS 200 GLU 203 -0.52226 -201 MET 201 GLU 203 -1.22772 -202 MET 201 LEU 204 -0.59647 -203 GLN 202 LEU 204 -1.67315 -204 GLN 202 ALA 205 -0.87367 -205 GLU 203 ALA 205 -1.47499 -206 GLU 203 GLN 206 -0.39077 -207 LEU 204 GLN 206 -0.88096 -208 LEU 204 VAL 207 -0.33648 -209 ALA 205 VAL 207 -0.63377 -210 SER 208 LYS 210 -0.97818 -211 SER 208 LEU 211 -0.44417 -212 GLN 209 LEU 211 -1.01378 -213 GLN 209 MET 212 -0.40999 -214 LYS 210 MET 212 -1.22362 -215 LYS 210 GLU 213 -0.53534 -216 LEU 211 GLU 213 -1.39284 -217 LEU 211 ILE 214 -0.79244 -218 MET 212 ILE 214 -1.41431 -219 MET 212 ALA 215 -0.58759 -220 GLU 213 ALA 215 -0.93777 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.41397 - 2 VAL 7 ASN 28 -0.54759 - 3 PRO 9 LYS 27 -0.37645 - 4 LEU 10 ALA 26 -0.39982 - 5 LEU 10 GLY 56 -0.31100 - 6 SER 11 ILE 25 -0.70980 - 7 SER 11 GLN 55 -0.86143 - 8 LEU 12 THR 23 -0.47637 - 9 LEU 12 LEU 54 -0.66634 - 10 GLY 13 THR 22 -0.46705 - 11 GLY 13 VAL 53 -0.56174 - 12 ILE 14 MET 21 -0.45295 - 13 GLU 15 VAL 20 -0.85570 - 14 THR 16 GLY 18 -1.10454 - 15 GLY 19 ARG 60 -0.63105 - 16 VAL 20 LYS 59 -0.42889 - 17 ALA 26 ASN 28 -0.50153 - 18 PRO 32 ILE 91 -0.34776 - 19 THR 33 ASP 90 -0.48148 - 20 LYS 34 PHE 89 -0.48568 - 21 HIS 35 THR 88 -0.44937 - 22 SER 36 VAL 87 -0.37575 - 23 PHE 39 ARG 219 -0.68878 - 24 SER 40 LEU 220 -0.36403 - 25 GLU 43 ASN 45 -0.76972 - 26 GLU 43 PRO 79 -0.53925 - 27 SER 47 GLY 74 -0.33635 - 28 ALA 48 LEU 72 -0.50555 - 29 VAL 49 THR 223 -0.74373 - 30 SER 50 PHE 70 -0.84780 - 31 ILE 51 GLN 69 -1.04461 - 32 HIS 52 GLY 68 -0.56946 - 33 VAL 53 SER 66 -0.82612 - 34 LEU 54 LYS 65 -0.53923 - 35 GLN 55 ASN 64 -0.30081 - 36 ARG 60 ALA 62 -0.89300 - 37 ALA 61 ASP 63 -0.94913 - 38 ILE 85 ALA 101 -0.37632 - 39 PHE 89 HIS 98 -0.39638 - 40 ASP 90 LEU 97 -0.59633 - 41 ILE 91 ILE 96 -0.45522 - 42 ASP 92 ASP 94 -0.80468 - 43 GLY 95 LYS 115 -0.30677 - 44 ILE 96 ILE 114 -0.35574 - 45 LEU 97 THR 113 -0.60420 - 46 HIS 98 ILE 112 -0.61877 - 47 VAL 99 LYS 111 -0.50653 - 48 SER 100 GLN 110 -0.56724 - 49 ALA 101 LYS 108 -0.30874 - 50 LYS 102 GLY 107 -0.44834 - 51 ASP 103 ASN 105 -0.77957 - 52 LYS 115 SER 117 -0.91303 - 53 LEU 120 GLU 124 -0.45618 - 54 ASN 121 ASP 123 -1.02772 - 55 ASN 121 GLU 124 -0.65633 - 56 GLU 122 GLU 124 -1.65437 - 57 GLU 122 ILE 125 -0.62721 - 58 ASP 123 ILE 125 -1.14785 - 59 ASP 123 GLN 126 -0.56927 - 60 GLU 124 GLN 126 -1.55617 - 61 GLU 124 LYS 127 -0.67796 - 62 ILE 125 LYS 127 -1.41106 - 63 ILE 125 MET 128 -0.37629 - 64 GLN 126 MET 128 -1.15885 - 65 GLN 126 VAL 129 -0.61569 - 66 LYS 127 VAL 129 -1.44622 - 67 LYS 127 ARG 130 -0.48180 - 68 MET 128 ARG 130 -0.77077 - 69 MET 128 ASP 131 -0.44234 - 70 VAL 129 ASP 131 -1.12922 - 71 VAL 129 ALA 132 -0.30572 - 72 ARG 130 ALA 132 -0.59306 - 73 ASP 131 GLU 133 -1.32657 - 74 ASP 131 ALA 134 -0.43495 - 75 ALA 132 ALA 134 -0.88761 - 76 ALA 132 ASN 135 -0.55411 - 77 GLU 133 ASN 135 -1.40135 - 78 ASN 135 GLU 137 -1.34259 - 79 ASN 135 ALA 138 -0.52738 - 80 ALA 136 ALA 138 -1.03123 - 81 ALA 136 ASP 139 -0.49139 - 82 GLU 137 ASP 139 -1.64420 - 83 GLU 137 ARG 140 -0.53113 - 84 ALA 138 ARG 140 -1.11932 - 85 ALA 138 LYS 141 -0.57518 - 86 ASP 139 LYS 141 -1.25982 - 87 ASP 139 PHE 142 -0.44929 - 88 ARG 140 PHE 142 -0.81390 - 89 ARG 140 GLU 143 -0.53188 - 90 LYS 141 GLU 143 -1.53301 - 91 LYS 141 GLU 144 -0.41820 - 92 PHE 142 GLU 144 -0.82357 - 93 PHE 142 LEU 145 -0.36939 - 94 GLU 143 LEU 145 -1.51149 - 95 GLU 143 VAL 146 -0.41277 - 96 GLU 144 VAL 146 -0.75120 - 97 GLU 144 GLN 147 -0.36154 - 98 LEU 145 GLN 147 -1.10022 - 99 LEU 145 THR 148 -0.40610 -100 VAL 146 THR 148 -0.75188 -101 VAL 146 ARG 149 -0.44857 -102 GLN 147 ARG 149 -1.16628 -103 GLN 147 ASN 150 -0.40700 -104 THR 148 ASN 150 -0.84937 -105 THR 148 GLN 151 -0.30957 -106 ARG 149 GLN 151 -1.36815 -107 ARG 149 GLY 152 -0.45882 -108 ASN 150 GLY 152 -1.03294 -109 ASN 150 ASP 153 -0.36105 -110 GLN 151 ASP 153 -1.08895 -111 GLN 151 HIS 154 -0.57138 -112 GLY 152 HIS 154 -1.68808 -113 GLY 152 LEU 155 -0.82028 -114 ASP 153 LEU 155 -1.39434 -115 ASP 153 LEU 156 -0.64447 -116 HIS 154 LEU 156 -1.15853 -117 HIS 154 HIS 157 -0.60347 -118 LEU 155 HIS 157 -1.06340 -119 LEU 155 SER 158 -0.50297 -120 LEU 156 SER 158 -0.91745 -121 LEU 156 THR 159 -0.49949 -122 HIS 157 THR 159 -0.96278 -123 SER 158 ARG 160 -0.55521 -124 SER 158 LYS 161 -0.38989 -125 THR 159 LYS 161 -1.31373 -126 THR 159 GLN 162 -0.35889 -127 ARG 160 GLN 162 -0.57900 -128 LYS 161 VAL 163 -1.32553 -129 LYS 161 GLU 164 -0.47929 -130 GLN 162 GLU 164 -0.96457 -131 GLN 162 GLU 165 -0.38999 -132 VAL 163 GLU 165 -1.24682 -133 VAL 163 ALA 166 -0.42452 -134 GLU 164 ALA 166 -1.14697 -135 ALA 166 ASP 168 -0.90807 -136 ALA 166 LYS 169 -0.44104 -137 GLY 167 LYS 169 -0.66672 -138 PRO 171 ASP 173 -1.32627 -139 PRO 171 ASP 174 -0.66442 -140 ALA 172 ASP 174 -1.32092 -141 ALA 172 LYS 175 -0.47875 -142 ASP 173 LYS 175 -0.88700 -143 ASP 174 THR 176 -0.84427 -144 ASP 174 ALA 177 -0.33663 -145 LYS 175 ALA 177 -0.91593 -146 LYS 175 ILE 178 -0.41365 -147 THR 176 ILE 178 -0.93923 -148 THR 176 GLU 179 -0.37412 -149 ALA 177 GLU 179 -0.99624 -150 ALA 177 SER 180 -0.51605 -151 ILE 178 SER 180 -1.38465 -152 ILE 178 ALA 181 -0.63312 -153 GLU 179 ALA 181 -1.16721 -154 GLU 179 LEU 182 -0.45856 -155 SER 180 LEU 182 -1.04909 -156 SER 180 THR 183 -0.42059 -157 ALA 181 THR 183 -1.05840 -158 ALA 181 ALA 184 -0.48234 -159 LEU 182 ALA 184 -1.17654 -160 LEU 182 LEU 185 -0.49280 -161 THR 183 LEU 185 -1.13343 -162 THR 183 GLU 186 -0.45033 -163 ALA 184 GLU 186 -1.16797 -164 ALA 184 THR 187 -0.64761 -165 LEU 185 THR 187 -1.49988 -166 LEU 185 ALA 188 -0.63694 -167 GLU 186 ALA 188 -1.17449 -168 GLU 186 LEU 189 -0.37239 -169 THR 187 LEU 189 -1.00752 -170 ALA 188 LYS 190 -0.66285 -171 ASP 193 ALA 195 -1.02122 -172 ASP 193 ALA 196 -0.39670 -173 LYS 194 ALA 196 -1.15711 -174 LYS 194 ILE 197 -0.60008 -175 ALA 195 ILE 197 -1.33397 -176 ALA 195 GLU 198 -0.81720 -177 ALA 196 GLU 198 -1.42456 -178 ALA 196 ALA 199 -0.55025 -179 ILE 197 ALA 199 -1.00522 -180 ILE 197 LYS 200 -0.52569 -181 GLU 198 LYS 200 -1.21072 -182 GLU 198 MET 201 -0.38570 -183 ALA 199 MET 201 -0.82615 -184 ALA 199 GLN 202 -0.37555 -185 LYS 200 GLN 202 -1.43803 -186 LYS 200 GLU 203 -0.52226 -187 MET 201 GLU 203 -1.22772 -188 MET 201 LEU 204 -0.59647 -189 GLN 202 LEU 204 -1.67315 -190 GLN 202 ALA 205 -0.87367 -191 GLU 203 ALA 205 -1.47499 -192 GLU 203 GLN 206 -0.39077 -193 LEU 204 GLN 206 -0.88096 -194 LEU 204 VAL 207 -0.33648 -195 ALA 205 VAL 207 -0.63377 -196 SER 208 LYS 210 -0.97818 -197 SER 208 LEU 211 -0.44417 -198 GLN 209 LEU 211 -1.01378 -199 GLN 209 MET 212 -0.40999 -200 LYS 210 MET 212 -1.22362 -201 LYS 210 GLU 213 -0.53534 -202 LEU 211 GLU 213 -1.39284 -203 LEU 211 ILE 214 -0.79244 -204 MET 212 ILE 214 -1.41431 -205 MET 212 ALA 215 -0.58759 -206 GLU 213 ALA 215 -0.93777 -Helix 1 121 133 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 134 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.377470204047906 1 - roznica 0.377723833755997 1 - roznica 0.377972624955350 1 - roznica 0.378216320704223 1 - roznica 0.378454662385438 1 - roznica 0.378687390129370 1 - roznica 0.378914243314871 1 - roznica 0.379134961164935 1 - roznica 0.379349283423041 1 - roznica 0.379556951074366 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 THR 16 GLY 18 - 46 THR 16 GLY 19 - 47 THR 16 LEU 220 - 48 THR 16 LEU 221 - 49 MET 17 GLY 19 - 50 GLY 19 LYS 59 - 51 GLY 19 ARG 60 - 52 VAL 20 LYS 59 - 53 VAL 20 ARG 60 - 54 THR 23 ILE 25 - 55 ALA 26 ASN 28 - 56 LYS 27 THR 29 - 57 THR 30 PRO 32 - 58 ILE 31 ILE 91 - 59 ILE 31 ASP 92 - 60 PRO 32 ASP 90 - 61 PRO 32 ILE 91 - 62 THR 33 PHE 89 - 63 THR 33 ASP 90 - 64 LYS 34 THR 88 - 65 LYS 34 PHE 89 - 66 HIS 35 VAL 87 - 67 HIS 35 THR 88 - 68 SER 36 GLU 86 - 69 SER 36 VAL 87 - 70 GLN 37 GLU 86 - 71 VAL 38 GLN 84 - 72 VAL 38 ASN 218 - 73 PHE 39 PRO 83 - 74 PHE 39 GLN 84 - 75 PHE 39 ASN 218 - 76 PHE 39 ARG 219 - 77 PHE 39 LEU 220 - 78 SER 40 ARG 80 - 79 SER 40 GLY 81 - 80 SER 40 MET 82 - 81 SER 40 PRO 83 - 82 SER 40 ARG 219 - 83 SER 40 LEU 220 - 84 THR 41 ARG 80 - 85 THR 41 LEU 220 - 86 THR 41 LEU 221 - 87 ALA 42 ARG 80 - 88 GLU 43 ASN 45 - 89 GLU 43 PRO 79 - 90 ASP 44 GLN 46 - 91 ASP 44 PRO 77 - 92 ASP 44 ALA 78 - 93 ASP 44 PRO 79 - 94 ASN 45 SER 47 - 95 ASN 45 PRO 77 - 96 GLN 46 ALA 48 - 97 SER 47 ASP 73 - 98 SER 47 GLY 74 - 99 ALA 48 ASN 71 -100 ALA 48 LEU 72 -101 ALA 48 ASP 73 -102 ALA 48 THR 223 -103 VAL 49 PHE 70 -104 VAL 49 ASN 71 -105 VAL 49 LEU 222 -106 VAL 49 THR 223 -107 SER 50 GLN 69 -108 SER 50 PHE 70 -109 SER 50 ASN 71 -110 ILE 51 GLY 68 -111 ILE 51 GLN 69 -112 ILE 51 PHE 70 -113 HIS 52 SER 66 -114 HIS 52 LEU 67 -115 HIS 52 GLY 68 -116 HIS 52 GLN 69 -117 VAL 53 LYS 65 -118 VAL 53 SER 66 -119 VAL 53 LEU 67 -120 LEU 54 ASN 64 -121 LEU 54 LYS 65 -122 LEU 54 SER 66 -123 GLN 55 ASN 64 -124 GLY 56 ARG 58 -125 GLU 57 LYS 59 -126 ARG 58 ARG 60 -127 LYS 59 ALA 61 -128 ARG 60 ALA 62 -129 ARG 60 ASP 63 -130 ALA 61 ASP 63 -131 ALA 62 ASN 64 -132 LYS 65 LEU 67 -133 SER 66 GLY 68 -134 ILE 75 PRO 77 -135 ALA 78 ARG 80 -136 PRO 79 GLY 81 -137 ARG 80 MET 82 -138 GLY 81 PRO 83 -139 ILE 85 ALA 101 -140 ILE 85 LYS 102 -141 GLU 86 SER 100 -142 GLU 86 ALA 101 -143 VAL 87 VAL 99 -144 VAL 87 SER 100 -145 THR 88 HIS 98 -146 THR 88 VAL 99 -147 PHE 89 LEU 97 -148 PHE 89 HIS 98 -149 ASP 90 ILE 96 -150 ASP 90 LEU 97 -151 ILE 91 ALA 93 -152 ILE 91 ASP 94 -153 ILE 91 GLY 95 -154 ILE 91 ILE 96 -155 ILE 91 LEU 97 -156 ASP 92 ASP 94 -157 ASP 92 GLY 95 -158 ALA 93 GLY 95 -159 GLY 95 LYS 115 -160 ILE 96 THR 113 -161 ILE 96 ILE 114 -162 ILE 96 LYS 115 -163 LEU 97 ILE 112 -164 LEU 97 THR 113 -165 HIS 98 LYS 111 -166 HIS 98 ILE 112 -167 HIS 98 THR 113 -168 VAL 99 GLN 110 -169 VAL 99 LYS 111 -170 SER 100 GLU 109 -171 SER 100 GLN 110 -172 ALA 101 LYS 108 -173 ALA 101 GLU 109 -174 LYS 102 LYS 104 -175 LYS 102 SER 106 -176 LYS 102 GLY 107 -177 LYS 102 LYS 108 -178 ASP 103 ASN 105 -179 ASP 103 SER 106 -180 LYS 104 SER 106 -181 ASN 105 GLY 107 -182 ILE 114 ALA 116 -183 LYS 115 SER 117 -184 ALA 116 SER 118 -185 LEU 120 GLU 122 -186 LEU 120 ASP 123 -187 LEU 120 GLU 124 -188 ASN 121 ASP 123 -189 ASN 121 GLU 124 -190 ASN 121 ILE 125 -191 GLU 122 GLU 124 -192 GLU 122 ILE 125 -193 GLU 122 GLN 126 -194 ASP 123 ILE 125 -195 ASP 123 GLN 126 -196 ASP 123 LYS 127 -197 GLU 124 GLN 126 -198 GLU 124 LYS 127 -199 ILE 125 LYS 127 -200 ILE 125 MET 128 -201 GLN 126 MET 128 -202 GLN 126 VAL 129 -203 GLN 126 ARG 130 -204 LYS 127 VAL 129 -205 LYS 127 ARG 130 -206 LYS 127 ASP 131 -207 MET 128 ARG 130 -208 MET 128 ASP 131 -209 MET 128 ALA 132 -210 VAL 129 ASP 131 -211 VAL 129 ALA 132 -212 ARG 130 ALA 132 -213 ARG 130 GLU 133 -214 ASP 131 GLU 133 -215 ASP 131 ALA 134 -216 ASP 131 ASN 135 -217 ALA 132 ALA 134 -218 ALA 132 ASN 135 -219 GLU 133 ASN 135 -220 ALA 134 ALA 136 -221 ASN 135 GLU 137 -222 ASN 135 ALA 138 -223 ALA 136 ALA 138 -224 ALA 136 ASP 139 -225 GLU 137 ASP 139 -226 GLU 137 ARG 140 -227 GLU 137 LYS 141 -228 ALA 138 ARG 140 -229 ALA 138 LYS 141 -230 ALA 138 PHE 142 -231 ASP 139 LYS 141 -232 ASP 139 PHE 142 -233 ASP 139 GLU 143 -234 ARG 140 PHE 142 -235 ARG 140 GLU 143 -236 ARG 140 GLU 144 -237 LYS 141 GLU 143 -238 LYS 141 GLU 144 -239 PHE 142 GLU 144 -240 PHE 142 LEU 145 -241 GLU 143 LEU 145 -242 GLU 143 VAL 146 -243 GLU 144 VAL 146 -244 GLU 144 GLN 147 -245 LEU 145 GLN 147 -246 LEU 145 THR 148 -247 LEU 145 ARG 149 -248 VAL 146 THR 148 -249 VAL 146 ARG 149 -250 VAL 146 ASN 150 -251 GLN 147 ARG 149 -252 GLN 147 ASN 150 -253 THR 148 ASN 150 -254 THR 148 GLN 151 -255 ARG 149 GLN 151 -256 ARG 149 GLY 152 -257 ASN 150 GLY 152 -258 ASN 150 ASP 153 -259 GLN 151 ASP 153 -260 GLN 151 HIS 154 -261 GLN 151 LEU 155 -262 GLY 152 HIS 154 -263 GLY 152 LEU 155 -264 GLY 152 LEU 156 -265 ASP 153 LEU 155 -266 ASP 153 LEU 156 -267 ASP 153 HIS 157 -268 HIS 154 LEU 156 -269 HIS 154 HIS 157 -270 HIS 154 SER 158 -271 LEU 155 HIS 157 -272 LEU 155 SER 158 -273 LEU 155 THR 159 -274 LEU 156 SER 158 -275 LEU 156 THR 159 -276 HIS 157 THR 159 -277 HIS 157 ARG 160 -278 SER 158 ARG 160 -279 SER 158 LYS 161 -280 SER 158 GLN 162 -281 THR 159 LYS 161 -282 THR 159 GLN 162 -283 ARG 160 GLN 162 -284 ARG 160 VAL 163 -285 LYS 161 VAL 163 -286 LYS 161 GLU 164 -287 GLN 162 GLU 164 -288 GLN 162 GLU 165 -289 VAL 163 GLU 165 -290 VAL 163 ALA 166 -291 GLU 164 ALA 166 -292 GLU 165 GLY 167 -293 ALA 166 ASP 168 -294 ALA 166 LYS 169 -295 GLY 167 LYS 169 -296 ASP 168 LEU 170 -297 LEU 170 ALA 172 -298 LEU 170 ASP 173 -299 LEU 170 ASP 174 -300 PRO 171 ASP 173 -301 PRO 171 ASP 174 -302 PRO 171 LYS 175 -303 ALA 172 ASP 174 -304 ALA 172 LYS 175 -305 ASP 173 LYS 175 -306 ASP 173 THR 176 -307 ASP 174 THR 176 -308 ASP 174 ALA 177 -309 LYS 175 ALA 177 -310 LYS 175 ILE 178 -311 THR 176 ILE 178 -312 THR 176 GLU 179 -313 ALA 177 GLU 179 -314 ALA 177 SER 180 -315 ALA 177 ALA 181 -316 ILE 178 SER 180 -317 ILE 178 ALA 181 -318 ILE 178 LEU 182 -319 GLU 179 ALA 181 -320 GLU 179 LEU 182 -321 SER 180 LEU 182 -322 SER 180 THR 183 -323 ALA 181 THR 183 -324 ALA 181 ALA 184 -325 LEU 182 ALA 184 -326 LEU 182 LEU 185 -327 THR 183 LEU 185 -328 THR 183 GLU 186 -329 THR 183 THR 187 -330 ALA 184 GLU 186 -331 ALA 184 THR 187 -332 ALA 184 ALA 188 -333 LEU 185 THR 187 -334 LEU 185 ALA 188 -335 GLU 186 ALA 188 -336 GLU 186 LEU 189 -337 THR 187 LEU 189 -338 THR 187 LYS 190 -339 ALA 188 LYS 190 -340 LEU 189 GLY 191 -341 GLY 191 ASP 193 -342 GLU 192 LYS 194 -343 ASP 193 ALA 195 -344 ASP 193 ALA 196 -345 LYS 194 ALA 196 -346 LYS 194 ILE 197 -347 LYS 194 GLU 198 -348 ALA 195 ILE 197 -349 ALA 195 GLU 198 -350 ALA 195 ALA 199 -351 ALA 196 GLU 198 -352 ALA 196 ALA 199 -353 ALA 196 LYS 200 -354 ILE 197 ALA 199 -355 ILE 197 LYS 200 -356 ILE 197 MET 201 -357 GLU 198 LYS 200 -358 GLU 198 MET 201 -359 ALA 199 MET 201 -360 ALA 199 GLN 202 -361 LYS 200 GLN 202 -362 LYS 200 GLU 203 -363 MET 201 GLU 203 -364 MET 201 LEU 204 -365 MET 201 ALA 205 -366 GLN 202 LEU 204 -367 GLN 202 ALA 205 -368 GLN 202 GLN 206 -369 GLU 203 ALA 205 -370 GLU 203 GLN 206 -371 LEU 204 GLN 206 -372 LEU 204 VAL 207 -373 ALA 205 VAL 207 -374 GLN 206 SER 208 -375 VAL 207 GLN 209 -376 SER 208 LYS 210 -377 SER 208 LEU 211 -378 GLN 209 LEU 211 -379 GLN 209 MET 212 -380 LYS 210 MET 212 -381 LYS 210 GLU 213 -382 LYS 210 ILE 214 -383 LEU 211 GLU 213 -384 LEU 211 ILE 214 -385 LEU 211 ALA 215 -386 MET 212 ILE 214 -387 MET 212 ALA 215 -388 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.603085295185 - VDW energy between peptide-group centers: -390.263213426661 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.40983 - 2 VAL 7 ASN 28 -0.54632 - 3 VAL 7 THR 29 -0.53718 - 4 PRO 9 LYS 27 -0.37724 - 5 LEU 10 ALA 26 -0.40011 - 6 LEU 10 GLN 55 -0.49697 - 7 LEU 10 GLY 56 -0.31181 - 8 SER 11 ILE 25 -0.70192 - 9 SER 11 GLN 55 -0.86787 - 10 LEU 12 THR 23 -0.47443 - 11 LEU 12 LEU 24 -0.37980 - 12 LEU 12 LEU 54 -0.67002 - 13 GLY 13 MET 21 -0.37879 - 14 GLY 13 THR 22 -0.47637 - 15 GLY 13 VAL 53 -0.56098 - 16 ILE 14 MET 21 -0.45472 - 17 GLU 15 GLY 19 -0.42014 - 18 GLU 15 VAL 20 -0.84785 - 19 THR 16 GLY 18 -1.08355 - 20 GLY 19 ARG 60 -0.62366 - 21 VAL 20 LYS 59 -0.42846 - 22 VAL 20 ARG 60 -0.55322 - 23 PRO 32 ILE 91 -0.34642 - 24 THR 33 ASP 90 -0.48274 - 25 LYS 34 THR 88 -0.30489 - 26 LYS 34 PHE 89 -0.48485 - 27 HIS 35 THR 88 -0.44954 - 28 SER 36 VAL 87 -0.37508 - 29 PHE 39 ARG 219 -0.68767 - 30 SER 40 LEU 220 -0.37028 - 31 THR 41 LEU 220 -0.34296 - 32 GLU 43 ASN 45 -0.77328 - 33 GLU 43 PRO 79 -0.55390 - 34 SER 47 ASP 73 -0.33162 - 35 SER 47 GLY 74 -0.33595 - 36 ALA 48 LEU 72 -0.50904 - 37 VAL 49 THR 223 -0.74347 - 38 SER 50 PHE 70 -0.84849 - 39 ILE 51 GLN 69 -1.03760 - 40 HIS 52 GLY 68 -0.56652 - 41 VAL 53 SER 66 -0.82162 - 42 LEU 54 ASN 64 -0.32327 - 43 LEU 54 LYS 65 -0.53509 - 44 GLN 55 ASN 64 -0.30117 - 45 ARG 60 ALA 62 -0.89689 - 46 ALA 61 ASP 63 -0.94968 - 47 ILE 85 ALA 101 -0.36885 - 48 GLU 86 ALA 101 -0.31407 - 49 PHE 89 HIS 98 -0.39588 - 50 ASP 90 LEU 97 -0.59635 - 51 ILE 91 GLY 95 -0.44501 - 52 ILE 91 ILE 96 -0.45709 - 53 ASP 92 ASP 94 -0.81399 - 54 GLY 95 LYS 115 -0.30451 - 55 ILE 96 ILE 114 -0.35674 - 56 LEU 97 THR 113 -0.60505 - 57 HIS 98 ILE 112 -0.61726 - 58 VAL 99 LYS 111 -0.50953 - 59 SER 100 GLU 109 -0.34254 - 60 SER 100 GLN 110 -0.57202 - 61 ALA 101 LYS 108 -0.30958 - 62 ALA 101 GLU 109 -0.30228 - 63 LYS 102 GLY 107 -0.44726 - 64 ASP 103 ASN 105 -0.79400 - 65 LYS 115 SER 117 -0.91392 - 66 LEU 120 GLU 124 -0.45933 - 67 ASN 121 ASP 123 -1.02427 - 68 ASN 121 GLU 124 -0.67497 - 69 GLU 122 GLU 124 -1.71605 - 70 GLU 122 ILE 125 -0.63430 - 71 ASP 123 ILE 125 -1.13410 - 72 ASP 123 GLN 126 -0.56580 - 73 GLU 124 GLN 126 -1.53550 - 74 GLU 124 LYS 127 -0.67790 - 75 ILE 125 LYS 127 -1.44165 - 76 ILE 125 MET 128 -0.37496 - 77 GLN 126 MET 128 -1.16536 - 78 GLN 126 VAL 129 -0.61662 - 79 LYS 127 VAL 129 -1.42134 - 80 LYS 127 ARG 130 -0.47842 - 81 MET 128 ARG 130 -0.77006 - 82 MET 128 ASP 131 -0.44788 - 83 VAL 129 ASP 131 -1.14104 - 84 VAL 129 ALA 132 -0.30644 - 85 ARG 130 ALA 132 -0.58713 - 86 ASP 131 GLU 133 -1.27869 - 87 ASP 131 ALA 134 -0.42626 - 88 ALA 132 ALA 134 -0.87469 - 89 ALA 132 ASN 135 -0.56300 - 90 GLU 133 ASN 135 -1.46129 - 91 ASN 135 GLU 137 -1.30591 - 92 ASN 135 ALA 138 -0.51703 - 93 ALA 136 ALA 138 -1.02100 - 94 ALA 136 ASP 139 -0.49098 - 95 GLU 137 ASP 139 -1.68852 - 96 GLU 137 ARG 140 -0.53951 - 97 ALA 138 ARG 140 -1.11018 - 98 ALA 138 LYS 141 -0.58046 - 99 ASP 139 LYS 141 -1.26798 -100 ASP 139 PHE 142 -0.44207 -101 ARG 140 PHE 142 -0.79931 -102 ARG 140 GLU 143 -0.52593 -103 LYS 141 GLU 143 -1.51264 -104 LYS 141 GLU 144 -0.41774 -105 PHE 142 GLU 144 -0.83001 -106 PHE 142 LEU 145 -0.37098 -107 GLU 143 LEU 145 -1.54246 -108 GLU 143 VAL 146 -0.41832 -109 GLU 144 VAL 146 -0.75259 -110 GLU 144 GLN 147 -0.36418 -111 LEU 145 GLN 147 -1.11184 -112 LEU 145 THR 148 -0.40698 -113 VAL 146 THR 148 -0.75954 -114 VAL 146 ARG 149 -0.44979 -115 GLN 147 ARG 149 -1.16202 -116 GLN 147 ASN 150 -0.40299 -117 THR 148 ASN 150 -0.84641 -118 THR 148 GLN 151 -0.30702 -119 ARG 149 GLN 151 -1.37820 -120 ARG 149 GLY 152 -0.46291 -121 ASN 150 GLY 152 -1.04117 -122 ASN 150 ASP 153 -0.35829 -123 GLN 151 ASP 153 -1.08271 -124 GLN 151 HIS 154 -0.56621 -125 GLY 152 HIS 154 -1.67467 -126 GLY 152 LEU 155 -0.81462 -127 ASP 153 LEU 155 -1.40340 -128 ASP 153 LEU 156 -0.64842 -129 HIS 154 LEU 156 -1.16879 -130 HIS 154 HIS 157 -0.60877 -131 LEU 155 HIS 157 -1.06785 -132 LEU 155 SER 158 -0.50707 -133 LEU 156 SER 158 -0.92706 -134 LEU 156 THR 159 -0.50501 -135 HIS 157 THR 159 -0.96324 -136 SER 158 ARG 160 -0.54790 -137 SER 158 LYS 161 -0.38233 -138 THR 159 LYS 161 -1.29439 -139 THR 159 GLN 162 -0.35680 -140 ARG 160 GLN 162 -0.57802 -141 LYS 161 VAL 163 -1.35826 -142 LYS 161 GLU 164 -0.48602 -143 GLN 162 GLU 164 -0.95236 -144 GLN 162 GLU 165 -0.38718 -145 VAL 163 GLU 165 -1.23414 -146 VAL 163 ALA 166 -0.42392 -147 GLU 164 ALA 166 -1.15586 -148 ALA 166 ASP 168 -0.90736 -149 ALA 166 LYS 169 -0.44045 -150 GLY 167 LYS 169 -0.66585 -151 PRO 171 ASP 173 -1.32922 -152 PRO 171 ASP 174 -0.66755 -153 ALA 172 ASP 174 -1.33676 -154 ALA 172 LYS 175 -0.48263 -155 ASP 173 LYS 175 -0.88536 -156 ASP 174 THR 176 -0.84268 -157 ASP 174 ALA 177 -0.33457 -158 LYS 175 ALA 177 -0.91212 -159 LYS 175 ILE 178 -0.41207 -160 THR 176 ILE 178 -0.93842 -161 THR 176 GLU 179 -0.37615 -162 ALA 177 GLU 179 -1.00607 -163 ALA 177 SER 180 -0.52348 -164 ILE 178 SER 180 -1.39367 -165 ILE 178 ALA 181 -0.63324 -166 GLU 179 ALA 181 -1.15964 -167 GLU 179 LEU 182 -0.45670 -168 SER 180 LEU 182 -1.03885 -169 SER 180 THR 183 -0.42030 -170 ALA 181 THR 183 -1.06346 -171 ALA 181 ALA 184 -0.48584 -172 LEU 182 ALA 184 -1.18845 -173 LEU 182 LEU 185 -0.49651 -174 THR 183 LEU 185 -1.13267 -175 THR 183 GLU 186 -0.45163 -176 ALA 184 GLU 186 -1.18133 -177 ALA 184 THR 187 -0.64572 -178 LEU 185 THR 187 -1.49410 -179 LEU 185 ALA 188 -0.63461 -180 GLU 186 ALA 188 -1.16879 -181 GLU 186 LEU 189 -0.36936 -182 THR 187 LEU 189 -1.01066 -183 ALA 188 LYS 190 -0.66128 -184 ASP 193 ALA 195 -1.02654 -185 ASP 193 ALA 196 -0.39639 -186 LYS 194 ALA 196 -1.14465 -187 LYS 194 ILE 197 -0.59772 -188 ALA 195 ILE 197 -1.33699 -189 ALA 195 GLU 198 -0.82300 -190 ALA 196 GLU 198 -1.42726 -191 ALA 196 ALA 199 -0.55300 -192 ILE 197 ALA 199 -1.00745 -193 ILE 197 LYS 200 -0.52117 -194 GLU 198 LYS 200 -1.18822 -195 GLU 198 MET 201 -0.38341 -196 ALA 199 MET 201 -0.82944 -197 ALA 199 GLN 202 -0.37657 -198 LYS 200 GLN 202 -1.45918 -199 LYS 200 GLU 203 -0.52915 -200 MET 201 GLU 203 -1.22974 -201 MET 201 LEU 204 -0.59976 -202 GLN 202 LEU 204 -1.67573 -203 GLN 202 ALA 205 -0.87356 -204 GLU 203 ALA 205 -1.46325 -205 GLU 203 GLN 206 -0.39056 -206 LEU 204 GLN 206 -0.88083 -207 LEU 204 VAL 207 -0.33306 -208 ALA 205 VAL 207 -0.62565 -209 SER 208 LYS 210 -0.98891 -210 SER 208 LEU 211 -0.44736 -211 GLN 209 LEU 211 -1.01276 -212 GLN 209 MET 212 -0.40970 -213 LYS 210 MET 212 -1.22576 -214 LYS 210 GLU 213 -0.53476 -215 LEU 211 GLU 213 -1.39755 -216 LEU 211 ILE 214 -0.80114 -217 MET 212 ILE 214 -1.43668 -218 MET 212 ALA 215 -0.58950 -219 GLU 213 ALA 215 -0.93263 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.40983 - 2 VAL 7 ASN 28 -0.54632 - 3 PRO 9 LYS 27 -0.37724 - 4 LEU 10 ALA 26 -0.40011 - 5 LEU 10 GLY 56 -0.31181 - 6 SER 11 ILE 25 -0.70192 - 7 SER 11 GLN 55 -0.86787 - 8 LEU 12 THR 23 -0.47443 - 9 LEU 12 LEU 54 -0.67002 - 10 GLY 13 THR 22 -0.47637 - 11 GLY 13 VAL 53 -0.56098 - 12 ILE 14 MET 21 -0.45472 - 13 GLU 15 VAL 20 -0.84785 - 14 THR 16 GLY 18 -1.08355 - 15 GLY 19 ARG 60 -0.62366 - 16 VAL 20 LYS 59 -0.42846 - 17 PRO 32 ILE 91 -0.34642 - 18 THR 33 ASP 90 -0.48274 - 19 LYS 34 PHE 89 -0.48485 - 20 HIS 35 THR 88 -0.44954 - 21 SER 36 VAL 87 -0.37508 - 22 PHE 39 ARG 219 -0.68767 - 23 SER 40 LEU 220 -0.37028 - 24 GLU 43 ASN 45 -0.77328 - 25 GLU 43 PRO 79 -0.55390 - 26 SER 47 GLY 74 -0.33595 - 27 ALA 48 LEU 72 -0.50904 - 28 VAL 49 THR 223 -0.74347 - 29 SER 50 PHE 70 -0.84849 - 30 ILE 51 GLN 69 -1.03760 - 31 HIS 52 GLY 68 -0.56652 - 32 VAL 53 SER 66 -0.82162 - 33 LEU 54 LYS 65 -0.53509 - 34 GLN 55 ASN 64 -0.30117 - 35 ARG 60 ALA 62 -0.89689 - 36 ALA 61 ASP 63 -0.94968 - 37 ILE 85 ALA 101 -0.36885 - 38 PHE 89 HIS 98 -0.39588 - 39 ASP 90 LEU 97 -0.59635 - 40 ILE 91 ILE 96 -0.45709 - 41 ASP 92 ASP 94 -0.81399 - 42 GLY 95 LYS 115 -0.30451 - 43 ILE 96 ILE 114 -0.35674 - 44 LEU 97 THR 113 -0.60505 - 45 HIS 98 ILE 112 -0.61726 - 46 VAL 99 LYS 111 -0.50953 - 47 SER 100 GLN 110 -0.57202 - 48 ALA 101 LYS 108 -0.30958 - 49 LYS 102 GLY 107 -0.44726 - 50 ASP 103 ASN 105 -0.79400 - 51 LYS 115 SER 117 -0.91392 - 52 LEU 120 GLU 124 -0.45933 - 53 ASN 121 ASP 123 -1.02427 - 54 ASN 121 GLU 124 -0.67497 - 55 GLU 122 GLU 124 -1.71605 - 56 GLU 122 ILE 125 -0.63430 - 57 ASP 123 ILE 125 -1.13410 - 58 ASP 123 GLN 126 -0.56580 - 59 GLU 124 GLN 126 -1.53550 - 60 GLU 124 LYS 127 -0.67790 - 61 ILE 125 LYS 127 -1.44165 - 62 ILE 125 MET 128 -0.37496 - 63 GLN 126 MET 128 -1.16536 - 64 GLN 126 VAL 129 -0.61662 - 65 LYS 127 VAL 129 -1.42134 - 66 LYS 127 ARG 130 -0.47842 - 67 MET 128 ARG 130 -0.77006 - 68 MET 128 ASP 131 -0.44788 - 69 VAL 129 ASP 131 -1.14104 - 70 VAL 129 ALA 132 -0.30644 - 71 ARG 130 ALA 132 -0.58713 - 72 ASP 131 GLU 133 -1.27869 - 73 ASP 131 ALA 134 -0.42626 - 74 ALA 132 ALA 134 -0.87469 - 75 ALA 132 ASN 135 -0.56300 - 76 GLU 133 ASN 135 -1.46129 - 77 ASN 135 GLU 137 -1.30591 - 78 ASN 135 ALA 138 -0.51703 - 79 ALA 136 ALA 138 -1.02100 - 80 ALA 136 ASP 139 -0.49098 - 81 GLU 137 ASP 139 -1.68852 - 82 GLU 137 ARG 140 -0.53951 - 83 ALA 138 ARG 140 -1.11018 - 84 ALA 138 LYS 141 -0.58046 - 85 ASP 139 LYS 141 -1.26798 - 86 ASP 139 PHE 142 -0.44207 - 87 ARG 140 PHE 142 -0.79931 - 88 ARG 140 GLU 143 -0.52593 - 89 LYS 141 GLU 143 -1.51264 - 90 LYS 141 GLU 144 -0.41774 - 91 PHE 142 GLU 144 -0.83001 - 92 PHE 142 LEU 145 -0.37098 - 93 GLU 143 LEU 145 -1.54246 - 94 GLU 143 VAL 146 -0.41832 - 95 GLU 144 VAL 146 -0.75259 - 96 GLU 144 GLN 147 -0.36418 - 97 LEU 145 GLN 147 -1.11184 - 98 LEU 145 THR 148 -0.40698 - 99 VAL 146 THR 148 -0.75954 -100 VAL 146 ARG 149 -0.44979 -101 GLN 147 ARG 149 -1.16202 -102 GLN 147 ASN 150 -0.40299 -103 THR 148 ASN 150 -0.84641 -104 THR 148 GLN 151 -0.30702 -105 ARG 149 GLN 151 -1.37820 -106 ARG 149 GLY 152 -0.46291 -107 ASN 150 GLY 152 -1.04117 -108 ASN 150 ASP 153 -0.35829 -109 GLN 151 ASP 153 -1.08271 -110 GLN 151 HIS 154 -0.56621 -111 GLY 152 HIS 154 -1.67467 -112 GLY 152 LEU 155 -0.81462 -113 ASP 153 LEU 155 -1.40340 -114 ASP 153 LEU 156 -0.64842 -115 HIS 154 LEU 156 -1.16879 -116 HIS 154 HIS 157 -0.60877 -117 LEU 155 HIS 157 -1.06785 -118 LEU 155 SER 158 -0.50707 -119 LEU 156 SER 158 -0.92706 -120 LEU 156 THR 159 -0.50501 -121 HIS 157 THR 159 -0.96324 -122 SER 158 ARG 160 -0.54790 -123 SER 158 LYS 161 -0.38233 -124 THR 159 LYS 161 -1.29439 -125 THR 159 GLN 162 -0.35680 -126 ARG 160 GLN 162 -0.57802 -127 LYS 161 VAL 163 -1.35826 -128 LYS 161 GLU 164 -0.48602 -129 GLN 162 GLU 164 -0.95236 -130 GLN 162 GLU 165 -0.38718 -131 VAL 163 GLU 165 -1.23414 -132 VAL 163 ALA 166 -0.42392 -133 GLU 164 ALA 166 -1.15586 -134 ALA 166 ASP 168 -0.90736 -135 ALA 166 LYS 169 -0.44045 -136 GLY 167 LYS 169 -0.66585 -137 PRO 171 ASP 173 -1.32922 -138 PRO 171 ASP 174 -0.66755 -139 ALA 172 ASP 174 -1.33676 -140 ALA 172 LYS 175 -0.48263 -141 ASP 173 LYS 175 -0.88536 -142 ASP 174 THR 176 -0.84268 -143 ASP 174 ALA 177 -0.33457 -144 LYS 175 ALA 177 -0.91212 -145 LYS 175 ILE 178 -0.41207 -146 THR 176 ILE 178 -0.93842 -147 THR 176 GLU 179 -0.37615 -148 ALA 177 GLU 179 -1.00607 -149 ALA 177 SER 180 -0.52348 -150 ILE 178 SER 180 -1.39367 -151 ILE 178 ALA 181 -0.63324 -152 GLU 179 ALA 181 -1.15964 -153 GLU 179 LEU 182 -0.45670 -154 SER 180 LEU 182 -1.03885 -155 SER 180 THR 183 -0.42030 -156 ALA 181 THR 183 -1.06346 -157 ALA 181 ALA 184 -0.48584 -158 LEU 182 ALA 184 -1.18845 -159 LEU 182 LEU 185 -0.49651 -160 THR 183 LEU 185 -1.13267 -161 THR 183 GLU 186 -0.45163 -162 ALA 184 GLU 186 -1.18133 -163 ALA 184 THR 187 -0.64572 -164 LEU 185 THR 187 -1.49410 -165 LEU 185 ALA 188 -0.63461 -166 GLU 186 ALA 188 -1.16879 -167 GLU 186 LEU 189 -0.36936 -168 THR 187 LEU 189 -1.01066 -169 ALA 188 LYS 190 -0.66128 -170 ASP 193 ALA 195 -1.02654 -171 ASP 193 ALA 196 -0.39639 -172 LYS 194 ALA 196 -1.14465 -173 LYS 194 ILE 197 -0.59772 -174 ALA 195 ILE 197 -1.33699 -175 ALA 195 GLU 198 -0.82300 -176 ALA 196 GLU 198 -1.42726 -177 ALA 196 ALA 199 -0.55300 -178 ILE 197 ALA 199 -1.00745 -179 ILE 197 LYS 200 -0.52117 -180 GLU 198 LYS 200 -1.18822 -181 GLU 198 MET 201 -0.38341 -182 ALA 199 MET 201 -0.82944 -183 ALA 199 GLN 202 -0.37657 -184 LYS 200 GLN 202 -1.45918 -185 LYS 200 GLU 203 -0.52915 -186 MET 201 GLU 203 -1.22974 -187 MET 201 LEU 204 -0.59976 -188 GLN 202 LEU 204 -1.67573 -189 GLN 202 ALA 205 -0.87356 -190 GLU 203 ALA 205 -1.46325 -191 GLU 203 GLN 206 -0.39056 -192 LEU 204 GLN 206 -0.88083 -193 LEU 204 VAL 207 -0.33306 -194 ALA 205 VAL 207 -0.62565 -195 SER 208 LYS 210 -0.98891 -196 SER 208 LEU 211 -0.44736 -197 GLN 209 LEU 211 -1.01276 -198 GLN 209 MET 212 -0.40970 -199 LYS 210 MET 212 -1.22576 -200 LYS 210 GLU 213 -0.53476 -201 LEU 211 GLU 213 -1.39755 -202 LEU 211 ILE 214 -0.80114 -203 MET 212 ILE 214 -1.43668 -204 MET 212 ALA 215 -0.58950 -205 GLU 213 ALA 215 -0.93263 -Helix 1 121 133 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 134 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.379757736293748 1 - roznica 0.379951355831970 1 - roznica 0.380137559453873 1 - roznica 0.380316101697691 1 - roznica 0.380486742836278 1 - roznica 0.380649249862365 1 - roznica 0.380803397471433 1 - roznica 0.380948969043257 1 - roznica 0.381085757617250 1 - roznica 0.381213566839277 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 THR 16 GLY 18 - 46 THR 16 GLY 19 - 47 THR 16 LEU 220 - 48 THR 16 LEU 221 - 49 MET 17 GLY 19 - 50 GLY 19 LYS 59 - 51 GLY 19 ARG 60 - 52 VAL 20 LYS 59 - 53 VAL 20 ARG 60 - 54 THR 23 ILE 25 - 55 ALA 26 ASN 28 - 56 LYS 27 THR 29 - 57 THR 30 PRO 32 - 58 ILE 31 ILE 91 - 59 ILE 31 ASP 92 - 60 PRO 32 ASP 90 - 61 PRO 32 ILE 91 - 62 THR 33 PHE 89 - 63 THR 33 ASP 90 - 64 LYS 34 THR 88 - 65 LYS 34 PHE 89 - 66 HIS 35 VAL 87 - 67 HIS 35 THR 88 - 68 SER 36 GLU 86 - 69 SER 36 VAL 87 - 70 GLN 37 GLU 86 - 71 VAL 38 GLN 84 - 72 VAL 38 ASN 218 - 73 PHE 39 PRO 83 - 74 PHE 39 GLN 84 - 75 PHE 39 ASN 218 - 76 PHE 39 ARG 219 - 77 PHE 39 LEU 220 - 78 SER 40 ALA 42 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 ARG 80 - 86 THR 41 LEU 220 - 87 THR 41 LEU 221 - 88 ALA 42 PRO 79 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 GLY 95 LYS 115 -162 ILE 96 THR 113 -163 ILE 96 ILE 114 -164 ILE 96 LYS 115 -165 LEU 97 ILE 112 -166 LEU 97 THR 113 -167 HIS 98 LYS 111 -168 HIS 98 ILE 112 -169 HIS 98 THR 113 -170 VAL 99 GLN 110 -171 VAL 99 LYS 111 -172 SER 100 GLU 109 -173 SER 100 GLN 110 -174 ALA 101 LYS 108 -175 ALA 101 GLU 109 -176 LYS 102 LYS 104 -177 LYS 102 SER 106 -178 LYS 102 GLY 107 -179 LYS 102 LYS 108 -180 ASP 103 ASN 105 -181 ASP 103 SER 106 -182 LYS 104 SER 106 -183 ASN 105 GLY 107 -184 ILE 114 ALA 116 -185 LYS 115 SER 117 -186 ALA 116 SER 118 -187 LEU 120 GLU 122 -188 LEU 120 ASP 123 -189 LEU 120 GLU 124 -190 ASN 121 ASP 123 -191 ASN 121 GLU 124 -192 ASN 121 ILE 125 -193 GLU 122 GLU 124 -194 GLU 122 ILE 125 -195 GLU 122 GLN 126 -196 ASP 123 ILE 125 -197 ASP 123 GLN 126 -198 ASP 123 LYS 127 -199 GLU 124 GLN 126 -200 GLU 124 LYS 127 -201 ILE 125 LYS 127 -202 ILE 125 MET 128 -203 GLN 126 MET 128 -204 GLN 126 VAL 129 -205 GLN 126 ARG 130 -206 LYS 127 VAL 129 -207 LYS 127 ARG 130 -208 LYS 127 ASP 131 -209 MET 128 ARG 130 -210 MET 128 ASP 131 -211 MET 128 ALA 132 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 GLU 137 LYS 141 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 ARG 140 GLU 144 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 THR 183 THR 187 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 ILE 197 MET 201 -360 GLU 198 LYS 200 -361 GLU 198 MET 201 -362 ALA 199 MET 201 -363 ALA 199 GLN 202 -364 LYS 200 GLN 202 -365 LYS 200 GLU 203 -366 MET 201 GLU 203 -367 MET 201 LEU 204 -368 MET 201 ALA 205 -369 GLN 202 LEU 204 -370 GLN 202 ALA 205 -371 GLN 202 GLN 206 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.702844056100 - VDW energy between peptide-group centers: -389.821976999972 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.40600 - 2 VAL 7 ASN 28 -0.54480 - 3 VAL 7 THR 29 -0.53295 - 4 PRO 9 LYS 27 -0.37789 - 5 LEU 10 ALA 26 -0.40086 - 6 LEU 10 GLN 55 -0.49738 - 7 LEU 10 GLY 56 -0.31241 - 8 SER 11 ILE 25 -0.69372 - 9 SER 11 GLN 55 -0.87327 - 10 LEU 12 THR 23 -0.47249 - 11 LEU 12 LEU 24 -0.37531 - 12 LEU 12 LEU 54 -0.67544 - 13 GLY 13 MET 21 -0.38417 - 14 GLY 13 THR 22 -0.48551 - 15 GLY 13 VAL 53 -0.56011 - 16 ILE 14 MET 21 -0.45598 - 17 GLU 15 GLY 19 -0.41351 - 18 GLU 15 VAL 20 -0.84317 - 19 THR 16 GLY 18 -1.06191 - 20 GLY 19 ARG 60 -0.61678 - 21 VAL 20 LYS 59 -0.42635 - 22 VAL 20 ARG 60 -0.54914 - 23 PRO 32 ILE 91 -0.34577 - 24 THR 33 ASP 90 -0.48420 - 25 LYS 34 THR 88 -0.30219 - 26 LYS 34 PHE 89 -0.48452 - 27 HIS 35 THR 88 -0.45083 - 28 SER 36 VAL 87 -0.37417 - 29 PHE 39 ARG 219 -0.68563 - 30 SER 40 LEU 220 -0.37691 - 31 THR 41 LEU 220 -0.34973 - 32 GLU 43 ASN 45 -0.77884 - 33 GLU 43 PRO 79 -0.56346 - 34 SER 47 ASP 73 -0.33239 - 35 SER 47 GLY 74 -0.33514 - 36 ALA 48 LEU 72 -0.51133 - 37 VAL 49 THR 223 -0.74226 - 38 SER 50 PHE 70 -0.84996 - 39 ILE 51 GLN 69 -1.03032 - 40 HIS 52 GLY 68 -0.56332 - 41 VAL 53 SER 66 -0.81645 - 42 LEU 54 ASN 64 -0.32301 - 43 LEU 54 LYS 65 -0.53060 - 44 GLN 55 ASN 64 -0.30185 - 45 ARG 60 ALA 62 -0.90017 - 46 ALA 61 ASP 63 -0.94892 - 47 ILE 85 ALA 101 -0.36223 - 48 GLU 86 ALA 101 -0.31319 - 49 PHE 89 HIS 98 -0.39560 - 50 ASP 90 LEU 97 -0.59638 - 51 ILE 91 GLY 95 -0.44618 - 52 ILE 91 ILE 96 -0.45896 - 53 ASP 92 ASP 94 -0.82415 - 54 ASP 92 GLY 95 -0.30059 - 55 GLY 95 LYS 115 -0.30256 - 56 ILE 96 ILE 114 -0.35839 - 57 LEU 97 THR 113 -0.60571 - 58 HIS 98 ILE 112 -0.61664 - 59 VAL 99 LYS 111 -0.51309 - 60 SER 100 GLU 109 -0.34194 - 61 SER 100 GLN 110 -0.57559 - 62 ALA 101 LYS 108 -0.30990 - 63 ALA 101 GLU 109 -0.30184 - 64 LYS 102 GLY 107 -0.44545 - 65 ASP 103 ASN 105 -0.80743 - 66 LYS 115 SER 117 -0.91449 - 67 LEU 120 GLU 124 -0.46165 - 68 ASN 121 ASP 123 -1.02263 - 69 ASN 121 GLU 124 -0.68796 - 70 GLU 122 GLU 124 -1.75905 - 71 GLU 122 ILE 125 -0.64075 - 72 ASP 123 ILE 125 -1.13045 - 73 ASP 123 GLN 126 -0.56487 - 74 GLU 124 GLN 126 -1.51892 - 75 GLU 124 LYS 127 -0.67803 - 76 ILE 125 LYS 127 -1.46523 - 77 ILE 125 MET 128 -0.37314 - 78 GLN 126 MET 128 -1.17009 - 79 GLN 126 VAL 129 -0.61613 - 80 LYS 127 VAL 129 -1.39868 - 81 LYS 127 ARG 130 -0.47597 - 82 MET 128 ARG 130 -0.77198 - 83 MET 128 ASP 131 -0.45336 - 84 VAL 129 ASP 131 -1.15013 - 85 VAL 129 ALA 132 -0.30801 - 86 ARG 130 ALA 132 -0.58363 - 87 ASP 131 GLU 133 -1.23809 - 88 ASP 131 ALA 134 -0.41797 - 89 ALA 132 ALA 134 -0.86138 - 90 ALA 132 ASN 135 -0.56880 - 91 GLU 133 ASN 135 -1.50583 - 92 ASN 135 GLU 137 -1.27413 - 93 ASN 135 ALA 138 -0.50947 - 94 ALA 136 ALA 138 -1.01288 - 95 ALA 136 ASP 139 -0.48858 - 96 GLU 137 ASP 139 -1.70891 - 97 GLU 137 ARG 140 -0.54466 - 98 ALA 138 ARG 140 -1.10015 - 99 ALA 138 LYS 141 -0.58427 -100 ASP 139 LYS 141 -1.27746 -101 ASP 139 PHE 142 -0.43813 -102 ARG 140 PHE 142 -0.78918 -103 ARG 140 GLU 143 -0.52223 -104 LYS 141 GLU 143 -1.49971 -105 LYS 141 GLU 144 -0.41748 -106 PHE 142 GLU 144 -0.83562 -107 PHE 142 LEU 145 -0.37143 -108 GLU 143 LEU 145 -1.56309 -109 GLU 143 VAL 146 -0.42208 -110 GLU 144 VAL 146 -0.75474 -111 GLU 144 GLN 147 -0.36763 -112 LEU 145 GLN 147 -1.12793 -113 LEU 145 THR 148 -0.40880 -114 VAL 146 THR 148 -0.76544 -115 VAL 146 ARG 149 -0.45119 -116 GLN 147 ARG 149 -1.15998 -117 GLN 147 ASN 150 -0.39899 -118 THR 148 ASN 150 -0.84139 -119 THR 148 GLN 151 -0.30422 -120 ARG 149 GLN 151 -1.38585 -121 ARG 149 GLY 152 -0.46570 -122 ASN 150 GLY 152 -1.04687 -123 ASN 150 ASP 153 -0.35566 -124 GLN 151 ASP 153 -1.07895 -125 GLN 151 HIS 154 -0.56197 -126 GLY 152 HIS 154 -1.66664 -127 GLY 152 LEU 155 -0.81047 -128 ASP 153 LEU 155 -1.41405 -129 ASP 153 LEU 156 -0.65223 -130 HIS 154 LEU 156 -1.17851 -131 HIS 154 HIS 157 -0.61457 -132 LEU 155 HIS 157 -1.07508 -133 LEU 155 SER 158 -0.51144 -134 LEU 156 SER 158 -0.93486 -135 LEU 156 THR 159 -0.50904 -136 HIS 157 THR 159 -0.96179 -137 SER 158 ARG 160 -0.54453 -138 SER 158 LYS 161 -0.37692 -139 THR 159 LYS 161 -1.27456 -140 THR 159 GLN 162 -0.35528 -141 ARG 160 GLN 162 -0.57861 -142 LYS 161 VAL 163 -1.37949 -143 LYS 161 GLU 164 -0.49120 -144 GLN 162 GLU 164 -0.94246 -145 GLN 162 GLU 165 -0.38518 -146 VAL 163 GLU 165 -1.22219 -147 VAL 163 ALA 166 -0.42388 -148 GLU 164 ALA 166 -1.16427 -149 ALA 166 ASP 168 -0.90302 -150 ALA 166 LYS 169 -0.43869 -151 GLY 167 LYS 169 -0.66496 -152 PRO 171 ASP 173 -1.32687 -153 PRO 171 ASP 174 -0.67037 -154 ALA 172 ASP 174 -1.35197 -155 ALA 172 LYS 175 -0.48679 -156 ASP 173 LYS 175 -0.88349 -157 ASP 174 THR 176 -0.84062 -158 ASP 174 ALA 177 -0.33321 -159 LYS 175 ALA 177 -0.91010 -160 LYS 175 ILE 178 -0.41146 -161 THR 176 ILE 178 -0.94018 -162 THR 176 GLU 179 -0.37837 -163 ALA 177 GLU 179 -1.01428 -164 ALA 177 SER 180 -0.52878 -165 ILE 178 SER 180 -1.39753 -166 ILE 178 ALA 181 -0.63187 -167 GLU 179 ALA 181 -1.15275 -168 GLU 179 LEU 182 -0.45567 -169 SER 180 LEU 182 -1.03030 -170 SER 180 THR 183 -0.42068 -171 ALA 181 THR 183 -1.06923 -172 ALA 181 ALA 184 -0.48946 -173 LEU 182 ALA 184 -1.19635 -174 LEU 182 LEU 185 -0.49993 -175 THR 183 LEU 185 -1.13183 -176 THR 183 GLU 186 -0.45290 -177 ALA 184 GLU 186 -1.19497 -178 ALA 184 THR 187 -0.64408 -179 LEU 185 THR 187 -1.48370 -180 LEU 185 ALA 188 -0.63205 -181 GLU 186 ALA 188 -1.16657 -182 GLU 186 LEU 189 -0.36686 -183 THR 187 LEU 189 -1.01238 -184 ALA 188 LYS 190 -0.66010 -185 ASP 193 ALA 195 -1.02882 -186 ASP 193 ALA 196 -0.39685 -187 LYS 194 ALA 196 -1.13946 -188 LYS 194 ILE 197 -0.59570 -189 ALA 195 ILE 197 -1.33563 -190 ALA 195 GLU 198 -0.82742 -191 ALA 196 GLU 198 -1.42816 -192 ALA 196 ALA 199 -0.55543 -193 ILE 197 ALA 199 -1.00989 -194 ILE 197 LYS 200 -0.51773 -195 GLU 198 LYS 200 -1.16903 -196 GLU 198 MET 201 -0.38197 -197 ALA 199 MET 201 -0.83231 -198 ALA 199 GLN 202 -0.37739 -199 LYS 200 GLN 202 -1.47755 -200 LYS 200 GLU 203 -0.53563 -201 MET 201 GLU 203 -1.23326 -202 MET 201 LEU 204 -0.60300 -203 GLN 202 LEU 204 -1.67853 -204 GLN 202 ALA 205 -0.87233 -205 GLU 203 ALA 205 -1.44944 -206 GLU 203 GLN 206 -0.39030 -207 LEU 204 GLN 206 -0.88162 -208 LEU 204 VAL 207 -0.33015 -209 ALA 205 VAL 207 -0.61835 -210 SER 208 LYS 210 -1.00188 -211 SER 208 LEU 211 -0.45101 -212 GLN 209 LEU 211 -1.00962 -213 GLN 209 MET 212 -0.40960 -214 LYS 210 MET 212 -1.22702 -215 LYS 210 GLU 213 -0.53336 -216 LEU 211 GLU 213 -1.39699 -217 LEU 211 ILE 214 -0.80962 -218 MET 212 ILE 214 -1.45890 -219 MET 212 ALA 215 -0.59152 -220 GLU 213 ALA 215 -0.92657 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.40600 - 2 VAL 7 ASN 28 -0.54480 - 3 PRO 9 LYS 27 -0.37789 - 4 LEU 10 ALA 26 -0.40086 - 5 LEU 10 GLY 56 -0.31241 - 6 SER 11 ILE 25 -0.69372 - 7 SER 11 GLN 55 -0.87327 - 8 LEU 12 THR 23 -0.47249 - 9 LEU 12 LEU 54 -0.67544 - 10 GLY 13 THR 22 -0.48551 - 11 GLY 13 VAL 53 -0.56011 - 12 ILE 14 MET 21 -0.45598 - 13 GLU 15 VAL 20 -0.84317 - 14 THR 16 GLY 18 -1.06191 - 15 GLY 19 ARG 60 -0.61678 - 16 VAL 20 LYS 59 -0.42635 - 17 PRO 32 ILE 91 -0.34577 - 18 THR 33 ASP 90 -0.48420 - 19 LYS 34 PHE 89 -0.48452 - 20 HIS 35 THR 88 -0.45083 - 21 SER 36 VAL 87 -0.37417 - 22 PHE 39 ARG 219 -0.68563 - 23 SER 40 LEU 220 -0.37691 - 24 GLU 43 ASN 45 -0.77884 - 25 GLU 43 PRO 79 -0.56346 - 26 SER 47 GLY 74 -0.33514 - 27 ALA 48 LEU 72 -0.51133 - 28 VAL 49 THR 223 -0.74226 - 29 SER 50 PHE 70 -0.84996 - 30 ILE 51 GLN 69 -1.03032 - 31 HIS 52 GLY 68 -0.56332 - 32 VAL 53 SER 66 -0.81645 - 33 LEU 54 LYS 65 -0.53060 - 34 GLN 55 ASN 64 -0.30185 - 35 ARG 60 ALA 62 -0.90017 - 36 ALA 61 ASP 63 -0.94892 - 37 ILE 85 ALA 101 -0.36223 - 38 PHE 89 HIS 98 -0.39560 - 39 ASP 90 LEU 97 -0.59638 - 40 ILE 91 ILE 96 -0.45896 - 41 ASP 92 ASP 94 -0.82415 - 42 ASP 92 GLY 95 -0.30059 - 43 GLY 95 LYS 115 -0.30256 - 44 ILE 96 ILE 114 -0.35839 - 45 LEU 97 THR 113 -0.60571 - 46 HIS 98 ILE 112 -0.61664 - 47 VAL 99 LYS 111 -0.51309 - 48 SER 100 GLN 110 -0.57559 - 49 ALA 101 LYS 108 -0.30990 - 50 LYS 102 GLY 107 -0.44545 - 51 ASP 103 ASN 105 -0.80743 - 52 LYS 115 SER 117 -0.91449 - 53 LEU 120 GLU 124 -0.46165 - 54 ASN 121 ASP 123 -1.02263 - 55 ASN 121 GLU 124 -0.68796 - 56 GLU 122 GLU 124 -1.75905 - 57 GLU 122 ILE 125 -0.64075 - 58 ASP 123 ILE 125 -1.13045 - 59 ASP 123 GLN 126 -0.56487 - 60 GLU 124 GLN 126 -1.51892 - 61 GLU 124 LYS 127 -0.67803 - 62 ILE 125 LYS 127 -1.46523 - 63 ILE 125 MET 128 -0.37314 - 64 GLN 126 MET 128 -1.17009 - 65 GLN 126 VAL 129 -0.61613 - 66 LYS 127 VAL 129 -1.39868 - 67 LYS 127 ARG 130 -0.47597 - 68 MET 128 ARG 130 -0.77198 - 69 MET 128 ASP 131 -0.45336 - 70 VAL 129 ASP 131 -1.15013 - 71 VAL 129 ALA 132 -0.30801 - 72 ARG 130 ALA 132 -0.58363 - 73 ASP 131 GLU 133 -1.23809 - 74 ASP 131 ALA 134 -0.41797 - 75 ALA 132 ALA 134 -0.86138 - 76 ALA 132 ASN 135 -0.56880 - 77 GLU 133 ASN 135 -1.50583 - 78 ASN 135 GLU 137 -1.27413 - 79 ASN 135 ALA 138 -0.50947 - 80 ALA 136 ALA 138 -1.01288 - 81 ALA 136 ASP 139 -0.48858 - 82 GLU 137 ASP 139 -1.70891 - 83 GLU 137 ARG 140 -0.54466 - 84 ALA 138 ARG 140 -1.10015 - 85 ALA 138 LYS 141 -0.58427 - 86 ASP 139 LYS 141 -1.27746 - 87 ASP 139 PHE 142 -0.43813 - 88 ARG 140 PHE 142 -0.78918 - 89 ARG 140 GLU 143 -0.52223 - 90 LYS 141 GLU 143 -1.49971 - 91 LYS 141 GLU 144 -0.41748 - 92 PHE 142 GLU 144 -0.83562 - 93 PHE 142 LEU 145 -0.37143 - 94 GLU 143 LEU 145 -1.56309 - 95 GLU 143 VAL 146 -0.42208 - 96 GLU 144 VAL 146 -0.75474 - 97 GLU 144 GLN 147 -0.36763 - 98 LEU 145 GLN 147 -1.12793 - 99 LEU 145 THR 148 -0.40880 -100 VAL 146 THR 148 -0.76544 -101 VAL 146 ARG 149 -0.45119 -102 GLN 147 ARG 149 -1.15998 -103 GLN 147 ASN 150 -0.39899 -104 THR 148 ASN 150 -0.84139 -105 THR 148 GLN 151 -0.30422 -106 ARG 149 GLN 151 -1.38585 -107 ARG 149 GLY 152 -0.46570 -108 ASN 150 GLY 152 -1.04687 -109 ASN 150 ASP 153 -0.35566 -110 GLN 151 ASP 153 -1.07895 -111 GLN 151 HIS 154 -0.56197 -112 GLY 152 HIS 154 -1.66664 -113 GLY 152 LEU 155 -0.81047 -114 ASP 153 LEU 155 -1.41405 -115 ASP 153 LEU 156 -0.65223 -116 HIS 154 LEU 156 -1.17851 -117 HIS 154 HIS 157 -0.61457 -118 LEU 155 HIS 157 -1.07508 -119 LEU 155 SER 158 -0.51144 -120 LEU 156 SER 158 -0.93486 -121 LEU 156 THR 159 -0.50904 -122 HIS 157 THR 159 -0.96179 -123 SER 158 ARG 160 -0.54453 -124 SER 158 LYS 161 -0.37692 -125 THR 159 LYS 161 -1.27456 -126 THR 159 GLN 162 -0.35528 -127 ARG 160 GLN 162 -0.57861 -128 LYS 161 VAL 163 -1.37949 -129 LYS 161 GLU 164 -0.49120 -130 GLN 162 GLU 164 -0.94246 -131 GLN 162 GLU 165 -0.38518 -132 VAL 163 GLU 165 -1.22219 -133 VAL 163 ALA 166 -0.42388 -134 GLU 164 ALA 166 -1.16427 -135 ALA 166 ASP 168 -0.90302 -136 ALA 166 LYS 169 -0.43869 -137 GLY 167 LYS 169 -0.66496 -138 PRO 171 ASP 173 -1.32687 -139 PRO 171 ASP 174 -0.67037 -140 ALA 172 ASP 174 -1.35197 -141 ALA 172 LYS 175 -0.48679 -142 ASP 173 LYS 175 -0.88349 -143 ASP 174 THR 176 -0.84062 -144 ASP 174 ALA 177 -0.33321 -145 LYS 175 ALA 177 -0.91010 -146 LYS 175 ILE 178 -0.41146 -147 THR 176 ILE 178 -0.94018 -148 THR 176 GLU 179 -0.37837 -149 ALA 177 GLU 179 -1.01428 -150 ALA 177 SER 180 -0.52878 -151 ILE 178 SER 180 -1.39753 -152 ILE 178 ALA 181 -0.63187 -153 GLU 179 ALA 181 -1.15275 -154 GLU 179 LEU 182 -0.45567 -155 SER 180 LEU 182 -1.03030 -156 SER 180 THR 183 -0.42068 -157 ALA 181 THR 183 -1.06923 -158 ALA 181 ALA 184 -0.48946 -159 LEU 182 ALA 184 -1.19635 -160 LEU 182 LEU 185 -0.49993 -161 THR 183 LEU 185 -1.13183 -162 THR 183 GLU 186 -0.45290 -163 ALA 184 GLU 186 -1.19497 -164 ALA 184 THR 187 -0.64408 -165 LEU 185 THR 187 -1.48370 -166 LEU 185 ALA 188 -0.63205 -167 GLU 186 ALA 188 -1.16657 -168 GLU 186 LEU 189 -0.36686 -169 THR 187 LEU 189 -1.01238 -170 ALA 188 LYS 190 -0.66010 -171 ASP 193 ALA 195 -1.02882 -172 ASP 193 ALA 196 -0.39685 -173 LYS 194 ALA 196 -1.13946 -174 LYS 194 ILE 197 -0.59570 -175 ALA 195 ILE 197 -1.33563 -176 ALA 195 GLU 198 -0.82742 -177 ALA 196 GLU 198 -1.42816 -178 ALA 196 ALA 199 -0.55543 -179 ILE 197 ALA 199 -1.00989 -180 ILE 197 LYS 200 -0.51773 -181 GLU 198 LYS 200 -1.16903 -182 GLU 198 MET 201 -0.38197 -183 ALA 199 MET 201 -0.83231 -184 ALA 199 GLN 202 -0.37739 -185 LYS 200 GLN 202 -1.47755 -186 LYS 200 GLU 203 -0.53563 -187 MET 201 GLU 203 -1.23326 -188 MET 201 LEU 204 -0.60300 -189 GLN 202 LEU 204 -1.67853 -190 GLN 202 ALA 205 -0.87233 -191 GLU 203 ALA 205 -1.44944 -192 GLU 203 GLN 206 -0.39030 -193 LEU 204 GLN 206 -0.88162 -194 LEU 204 VAL 207 -0.33015 -195 ALA 205 VAL 207 -0.61835 -196 SER 208 LYS 210 -1.00188 -197 SER 208 LEU 211 -0.45101 -198 GLN 209 LEU 211 -1.00962 -199 GLN 209 MET 212 -0.40960 -200 LYS 210 MET 212 -1.22702 -201 LYS 210 GLU 213 -0.53336 -202 LEU 211 GLU 213 -1.39699 -203 LEU 211 ILE 214 -0.80962 -204 MET 212 ILE 214 -1.45890 -205 MET 212 ALA 215 -0.59152 -206 GLU 213 ALA 215 -0.92657 -Helix 1 121 133 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 92 98 94 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 93 99 95 - beta 95 101 116 110 - helix 122 134 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.381332236392484 1 - roznica 0.381441569362217 1 - roznica 0.381541406718778 1 - roznica 0.381631603685262 1 - roznica 0.381712030610998 1 - roznica 0.381782573841366 1 - roznica 0.381843136559775 1 - roznica 0.381893639631328 1 - roznica 0.381934022418034 1 -Velocities reset to random values, time 9.00 -Momenta zeroed out, time 9.00 - roznica 0.381960137923594 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 THR 16 GLY 18 - 46 THR 16 GLY 19 - 47 THR 16 LEU 220 - 48 THR 16 LEU 221 - 49 MET 17 GLY 19 - 50 GLY 19 LYS 59 - 51 GLY 19 ARG 60 - 52 VAL 20 LYS 59 - 53 VAL 20 ARG 60 - 54 THR 23 ILE 25 - 55 ALA 26 ASN 28 - 56 LYS 27 THR 29 - 57 THR 30 PRO 32 - 58 ILE 31 ILE 91 - 59 ILE 31 ASP 92 - 60 PRO 32 ASP 90 - 61 PRO 32 ILE 91 - 62 THR 33 PHE 89 - 63 THR 33 ASP 90 - 64 LYS 34 THR 88 - 65 LYS 34 PHE 89 - 66 HIS 35 VAL 87 - 67 HIS 35 THR 88 - 68 SER 36 GLU 86 - 69 SER 36 VAL 87 - 70 GLN 37 GLU 86 - 71 VAL 38 GLN 84 - 72 VAL 38 ASN 218 - 73 PHE 39 PRO 83 - 74 PHE 39 GLN 84 - 75 PHE 39 ASN 218 - 76 PHE 39 ARG 219 - 77 PHE 39 LEU 220 - 78 SER 40 ALA 42 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 ARG 80 - 86 THR 41 LEU 220 - 87 THR 41 LEU 221 - 88 ALA 42 PRO 79 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 GLY 95 LYS 115 -162 ILE 96 THR 113 -163 ILE 96 ILE 114 -164 ILE 96 LYS 115 -165 LEU 97 ILE 112 -166 LEU 97 THR 113 -167 HIS 98 LYS 111 -168 HIS 98 ILE 112 -169 HIS 98 THR 113 -170 VAL 99 GLN 110 -171 VAL 99 LYS 111 -172 SER 100 GLU 109 -173 SER 100 GLN 110 -174 ALA 101 LYS 108 -175 ALA 101 GLU 109 -176 LYS 102 LYS 104 -177 LYS 102 SER 106 -178 LYS 102 GLY 107 -179 LYS 102 LYS 108 -180 ASP 103 ASN 105 -181 ASP 103 SER 106 -182 LYS 104 SER 106 -183 ASN 105 GLY 107 -184 ILE 114 ALA 116 -185 LYS 115 SER 117 -186 ALA 116 SER 118 -187 LEU 120 GLU 122 -188 LEU 120 ASP 123 -189 LEU 120 GLU 124 -190 ASN 121 ASP 123 -191 ASN 121 GLU 124 -192 ASN 121 ILE 125 -193 GLU 122 GLU 124 -194 GLU 122 ILE 125 -195 GLU 122 GLN 126 -196 ASP 123 ILE 125 -197 ASP 123 GLN 126 -198 ASP 123 LYS 127 -199 GLU 124 GLN 126 -200 GLU 124 LYS 127 -201 ILE 125 LYS 127 -202 ILE 125 MET 128 -203 GLN 126 MET 128 -204 GLN 126 VAL 129 -205 GLN 126 ARG 130 -206 LYS 127 VAL 129 -207 LYS 127 ARG 130 -208 LYS 127 ASP 131 -209 MET 128 ARG 130 -210 MET 128 ASP 131 -211 MET 128 ALA 132 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 GLU 137 LYS 141 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 ARG 140 GLU 144 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 THR 183 THR 187 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 ILE 197 MET 201 -360 GLU 198 LYS 200 -361 GLU 198 MET 201 -362 ALA 199 MET 201 -363 ALA 199 GLN 202 -364 LYS 200 GLN 202 -365 LYS 200 GLU 203 -366 MET 201 GLU 203 -367 MET 201 LEU 204 -368 MET 201 ALA 205 -369 GLN 202 LEU 204 -370 GLN 202 ALA 205 -371 GLN 202 GLN 206 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.740186252099 - VDW energy between peptide-group centers: -389.681667951989 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.40269 - 2 VAL 7 ASN 28 -0.54232 - 3 VAL 7 THR 29 -0.52858 - 4 PRO 9 LYS 27 -0.37850 - 5 LEU 10 ALA 26 -0.40223 - 6 LEU 10 GLN 55 -0.49865 - 7 LEU 10 GLY 56 -0.31242 - 8 SER 11 ILE 25 -0.68499 - 9 SER 11 GLN 55 -0.87787 - 10 LEU 12 THR 23 -0.47075 - 11 LEU 12 LEU 24 -0.37159 - 12 LEU 12 LEU 54 -0.68300 - 13 GLY 13 MET 21 -0.38932 - 14 GLY 13 THR 22 -0.49348 - 15 GLY 13 VAL 53 -0.55885 - 16 ILE 14 MET 21 -0.45677 - 17 GLU 15 GLY 19 -0.40719 - 18 GLU 15 VAL 20 -0.84150 - 19 THR 16 GLY 18 -1.04076 - 20 GLY 19 ARG 60 -0.61163 - 21 VAL 20 LYS 59 -0.42279 - 22 VAL 20 ARG 60 -0.54418 - 23 PRO 32 ILE 91 -0.34588 - 24 THR 33 ASP 90 -0.48602 - 25 LYS 34 PHE 89 -0.48469 - 26 HIS 35 THR 88 -0.45335 - 27 SER 36 VAL 87 -0.37313 - 28 PHE 39 ARG 219 -0.68263 - 29 SER 40 LEU 220 -0.38365 - 30 THR 41 LEU 220 -0.35612 - 31 GLU 43 ASN 45 -0.78531 - 32 GLU 43 PRO 79 -0.56663 - 33 SER 47 ASP 73 -0.33394 - 34 SER 47 GLY 74 -0.33411 - 35 ALA 48 LEU 72 -0.51223 - 36 VAL 49 THR 223 -0.73981 - 37 SER 50 PHE 70 -0.85209 - 38 ILE 51 GLN 69 -1.02328 - 39 HIS 52 GLY 68 -0.55940 - 40 VAL 53 SER 66 -0.81058 - 41 LEU 54 ASN 64 -0.32242 - 42 LEU 54 LYS 65 -0.52629 - 43 GLN 55 ASN 64 -0.30273 - 44 ARG 60 ALA 62 -0.90268 - 45 ALA 61 ASP 63 -0.94812 - 46 ILE 85 ALA 101 -0.35638 - 47 GLU 86 ALA 101 -0.31321 - 48 PHE 89 HIS 98 -0.39563 - 49 ASP 90 LEU 97 -0.59646 - 50 ILE 91 GLY 95 -0.44636 - 51 ILE 91 ILE 96 -0.46067 - 52 ASP 92 ASP 94 -0.83405 - 53 ASP 92 GLY 95 -0.30148 - 54 GLY 95 LYS 115 -0.30105 - 55 ILE 96 ILE 114 -0.36071 - 56 LEU 97 THR 113 -0.60639 - 57 HIS 98 ILE 112 -0.61724 - 58 VAL 99 LYS 111 -0.51701 - 59 SER 100 GLU 109 -0.34068 - 60 SER 100 GLN 110 -0.57814 - 61 ALA 101 LYS 108 -0.30976 - 62 ALA 101 GLU 109 -0.30043 - 63 LYS 102 GLY 107 -0.44281 - 64 ASP 103 ASN 105 -0.81811 - 65 LYS 115 SER 117 -0.91304 - 66 LEU 120 GLU 124 -0.46318 - 67 ASN 121 ASP 123 -1.02296 - 68 ASN 121 GLU 124 -0.69345 - 69 GLU 122 GLU 124 -1.77630 - 70 GLU 122 ILE 125 -0.64607 - 71 ASP 123 ILE 125 -1.13651 - 72 ASP 123 GLN 126 -0.56707 - 73 GLU 124 GLN 126 -1.50921 - 74 GLU 124 LYS 127 -0.67816 - 75 ILE 125 LYS 127 -1.47773 - 76 ILE 125 MET 128 -0.37085 - 77 GLN 126 MET 128 -1.17181 - 78 GLN 126 VAL 129 -0.61434 - 79 LYS 127 VAL 129 -1.38356 - 80 LYS 127 ARG 130 -0.47527 - 81 MET 128 ARG 130 -0.77682 - 82 MET 128 ASP 131 -0.45846 - 83 VAL 129 ASP 131 -1.15697 - 84 VAL 129 ALA 132 -0.31042 - 85 ARG 130 ALA 132 -0.58280 - 86 ASP 131 GLU 133 -1.21016 - 87 ASP 131 ALA 134 -0.41119 - 88 ALA 132 ALA 134 -0.84989 - 89 ALA 132 ASN 135 -0.57005 - 90 GLU 133 ASN 135 -1.52703 - 91 ASN 135 GLU 137 -1.25275 - 92 ASN 135 ALA 138 -0.50546 - 93 ALA 136 ALA 138 -1.00805 - 94 ALA 136 ASP 139 -0.48443 - 95 GLU 137 ASP 139 -1.70151 - 96 GLU 137 ARG 140 -0.54569 - 97 ALA 138 ARG 140 -1.09186 - 98 ALA 138 LYS 141 -0.58672 - 99 ASP 139 LYS 141 -1.28837 -100 ASP 139 PHE 142 -0.43785 -101 ARG 140 PHE 142 -0.78456 -102 ARG 140 GLU 143 -0.52113 -103 LYS 141 GLU 143 -1.49487 -104 LYS 141 GLU 144 -0.41753 -105 PHE 142 GLU 144 -0.84014 -106 PHE 142 LEU 145 -0.37090 -107 GLU 143 LEU 145 -1.57155 -108 GLU 143 VAL 146 -0.42382 -109 GLU 144 VAL 146 -0.75704 -110 GLU 144 GLN 147 -0.37166 -111 LEU 145 GLN 147 -1.14662 -112 LEU 145 THR 148 -0.41148 -113 VAL 146 THR 148 -0.76884 -114 VAL 146 ARG 149 -0.45271 -115 GLN 147 ARG 149 -1.16032 -116 GLN 147 ASN 150 -0.39528 -117 THR 148 ASN 150 -0.83440 -118 THR 148 GLN 151 -0.30137 -119 ARG 149 GLN 151 -1.38999 -120 ARG 149 GLY 152 -0.46685 -121 ASN 150 GLY 152 -1.04829 -122 ASN 150 ASP 153 -0.35307 -123 GLN 151 ASP 153 -1.07579 -124 GLN 151 HIS 154 -0.55845 -125 GLY 152 HIS 154 -1.66266 -126 GLY 152 LEU 155 -0.80803 -127 ASP 153 LEU 155 -1.42424 -128 ASP 153 LEU 156 -0.65583 -129 HIS 154 LEU 156 -1.18721 -130 HIS 154 HIS 157 -0.62080 -131 LEU 155 HIS 157 -1.08429 -132 LEU 155 SER 158 -0.51604 -133 LEU 156 SER 158 -0.94043 -134 LEU 156 THR 159 -0.51119 -135 HIS 157 THR 159 -0.95855 -136 SER 158 ARG 160 -0.54506 -137 SER 158 LYS 161 -0.37412 -138 THR 159 LYS 161 -1.25691 -139 THR 159 GLN 162 -0.35447 -140 ARG 160 GLN 162 -0.58060 -141 LYS 161 VAL 163 -1.38494 -142 LYS 161 GLU 164 -0.49437 -143 GLN 162 GLU 164 -0.93695 -144 GLN 162 GLU 165 -0.38448 -145 VAL 163 GLU 165 -1.21236 -146 VAL 163 ALA 166 -0.42441 -147 GLU 164 ALA 166 -1.17218 -148 ALA 166 ASP 168 -0.89545 -149 ALA 166 LYS 169 -0.43532 -150 GLY 167 LYS 169 -0.66342 -151 PRO 171 ASP 173 -1.32112 -152 PRO 171 ASP 174 -0.67294 -153 ALA 172 ASP 174 -1.36433 -154 ALA 172 LYS 175 -0.49087 -155 ASP 173 LYS 175 -0.88167 -156 ASP 174 THR 176 -0.83805 -157 ASP 174 ALA 177 -0.33284 -158 LYS 175 ALA 177 -0.91051 -159 LYS 175 ILE 178 -0.41180 -160 THR 176 ILE 178 -0.94333 -161 THR 176 GLU 179 -0.38026 -162 ALA 177 GLU 179 -1.01947 -163 ALA 177 SER 180 -0.53123 -164 ILE 178 SER 180 -1.39675 -165 ILE 178 ALA 181 -0.62953 -166 GLU 179 ALA 181 -1.14908 -167 GLU 179 LEU 182 -0.45579 -168 SER 180 LEU 182 -1.02450 -169 SER 180 THR 183 -0.42158 -170 ALA 181 THR 183 -1.07505 -171 ALA 181 ALA 184 -0.49301 -172 LEU 182 ALA 184 -1.20061 -173 LEU 182 LEU 185 -0.50325 -174 THR 183 LEU 185 -1.13247 -175 THR 183 GLU 186 -0.45421 -176 ALA 184 GLU 186 -1.20664 -177 ALA 184 THR 187 -0.64319 -178 LEU 185 THR 187 -1.47058 -179 LEU 185 ALA 188 -0.62942 -180 GLU 186 ALA 188 -1.16749 -181 GLU 186 LEU 189 -0.36508 -182 THR 187 LEU 189 -1.01167 -183 ALA 188 LYS 190 -0.65932 -184 ASP 193 ALA 195 -1.02763 -185 ASP 193 ALA 196 -0.39790 -186 LYS 194 ALA 196 -1.14205 -187 LYS 194 ILE 197 -0.59430 -188 ALA 195 ILE 197 -1.33031 -189 ALA 195 GLU 198 -0.83003 -190 ALA 196 GLU 198 -1.42922 -191 ALA 196 ALA 199 -0.55768 -192 ILE 197 ALA 199 -1.01250 -193 ILE 197 LYS 200 -0.51603 -194 GLU 198 LYS 200 -1.15696 -195 GLU 198 MET 201 -0.38157 -196 ALA 199 MET 201 -0.83387 -197 ALA 199 GLN 202 -0.37800 -198 LYS 200 GLN 202 -1.49031 -199 LYS 200 GLU 203 -0.54101 -200 MET 201 GLU 203 -1.23858 -201 MET 201 LEU 204 -0.60625 -202 GLN 202 LEU 204 -1.68039 -203 GLN 202 ALA 205 -0.87064 -204 GLU 203 ALA 205 -1.43783 -205 GLU 203 GLN 206 -0.38986 -206 LEU 204 GLN 206 -0.88270 -207 LEU 204 VAL 207 -0.32802 -208 ALA 205 VAL 207 -0.61258 -209 SER 208 LYS 210 -1.01610 -210 SER 208 LEU 211 -0.45487 -211 GLN 209 LEU 211 -1.00553 -212 GLN 209 MET 212 -0.40986 -213 LYS 210 MET 212 -1.22545 -214 LYS 210 GLU 213 -0.53099 -215 LEU 211 GLU 213 -1.39179 -216 LEU 211 ILE 214 -0.81746 -217 MET 212 ILE 214 -1.47838 -218 MET 212 ALA 215 -0.59380 -219 GLU 213 ALA 215 -0.92064 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.40269 - 2 VAL 7 ASN 28 -0.54232 - 3 PRO 9 LYS 27 -0.37850 - 4 LEU 10 ALA 26 -0.40223 - 5 LEU 10 GLY 56 -0.31242 - 6 SER 11 ILE 25 -0.68499 - 7 SER 11 GLN 55 -0.87787 - 8 LEU 12 THR 23 -0.47075 - 9 LEU 12 LEU 54 -0.68300 - 10 GLY 13 THR 22 -0.49348 - 11 GLY 13 VAL 53 -0.55885 - 12 ILE 14 MET 21 -0.45677 - 13 GLU 15 VAL 20 -0.84150 - 14 THR 16 GLY 18 -1.04076 - 15 GLY 19 ARG 60 -0.61163 - 16 VAL 20 LYS 59 -0.42279 - 17 PRO 32 ILE 91 -0.34588 - 18 THR 33 ASP 90 -0.48602 - 19 LYS 34 PHE 89 -0.48469 - 20 HIS 35 THR 88 -0.45335 - 21 SER 36 VAL 87 -0.37313 - 22 PHE 39 ARG 219 -0.68263 - 23 SER 40 LEU 220 -0.38365 - 24 GLU 43 ASN 45 -0.78531 - 25 GLU 43 PRO 79 -0.56663 - 26 SER 47 GLY 74 -0.33411 - 27 ALA 48 LEU 72 -0.51223 - 28 VAL 49 THR 223 -0.73981 - 29 SER 50 PHE 70 -0.85209 - 30 ILE 51 GLN 69 -1.02328 - 31 HIS 52 GLY 68 -0.55940 - 32 VAL 53 SER 66 -0.81058 - 33 LEU 54 LYS 65 -0.52629 - 34 GLN 55 ASN 64 -0.30273 - 35 ARG 60 ALA 62 -0.90268 - 36 ALA 61 ASP 63 -0.94812 - 37 ILE 85 ALA 101 -0.35638 - 38 PHE 89 HIS 98 -0.39563 - 39 ASP 90 LEU 97 -0.59646 - 40 ILE 91 ILE 96 -0.46067 - 41 ASP 92 ASP 94 -0.83405 - 42 ASP 92 GLY 95 -0.30148 - 43 GLY 95 LYS 115 -0.30105 - 44 ILE 96 ILE 114 -0.36071 - 45 LEU 97 THR 113 -0.60639 - 46 HIS 98 ILE 112 -0.61724 - 47 VAL 99 LYS 111 -0.51701 - 48 SER 100 GLN 110 -0.57814 - 49 ALA 101 LYS 108 -0.30976 - 50 LYS 102 GLY 107 -0.44281 - 51 ASP 103 ASN 105 -0.81811 - 52 LYS 115 SER 117 -0.91304 - 53 LEU 120 GLU 124 -0.46318 - 54 ASN 121 ASP 123 -1.02296 - 55 ASN 121 GLU 124 -0.69345 - 56 GLU 122 GLU 124 -1.77630 - 57 GLU 122 ILE 125 -0.64607 - 58 ASP 123 ILE 125 -1.13651 - 59 ASP 123 GLN 126 -0.56707 - 60 GLU 124 GLN 126 -1.50921 - 61 GLU 124 LYS 127 -0.67816 - 62 ILE 125 LYS 127 -1.47773 - 63 ILE 125 MET 128 -0.37085 - 64 GLN 126 MET 128 -1.17181 - 65 GLN 126 VAL 129 -0.61434 - 66 LYS 127 VAL 129 -1.38356 - 67 LYS 127 ARG 130 -0.47527 - 68 MET 128 ARG 130 -0.77682 - 69 MET 128 ASP 131 -0.45846 - 70 VAL 129 ASP 131 -1.15697 - 71 VAL 129 ALA 132 -0.31042 - 72 ARG 130 ALA 132 -0.58280 - 73 ASP 131 GLU 133 -1.21016 - 74 ASP 131 ALA 134 -0.41119 - 75 ALA 132 ALA 134 -0.84989 - 76 ALA 132 ASN 135 -0.57005 - 77 GLU 133 ASN 135 -1.52703 - 78 ASN 135 GLU 137 -1.25275 - 79 ASN 135 ALA 138 -0.50546 - 80 ALA 136 ALA 138 -1.00805 - 81 ALA 136 ASP 139 -0.48443 - 82 GLU 137 ASP 139 -1.70151 - 83 GLU 137 ARG 140 -0.54569 - 84 ALA 138 ARG 140 -1.09186 - 85 ALA 138 LYS 141 -0.58672 - 86 ASP 139 LYS 141 -1.28837 - 87 ASP 139 PHE 142 -0.43785 - 88 ARG 140 PHE 142 -0.78456 - 89 ARG 140 GLU 143 -0.52113 - 90 LYS 141 GLU 143 -1.49487 - 91 LYS 141 GLU 144 -0.41753 - 92 PHE 142 GLU 144 -0.84014 - 93 PHE 142 LEU 145 -0.37090 - 94 GLU 143 LEU 145 -1.57155 - 95 GLU 143 VAL 146 -0.42382 - 96 GLU 144 VAL 146 -0.75704 - 97 GLU 144 GLN 147 -0.37166 - 98 LEU 145 GLN 147 -1.14662 - 99 LEU 145 THR 148 -0.41148 -100 VAL 146 THR 148 -0.76884 -101 VAL 146 ARG 149 -0.45271 -102 GLN 147 ARG 149 -1.16032 -103 GLN 147 ASN 150 -0.39528 -104 THR 148 ASN 150 -0.83440 -105 THR 148 GLN 151 -0.30137 -106 ARG 149 GLN 151 -1.38999 -107 ARG 149 GLY 152 -0.46685 -108 ASN 150 GLY 152 -1.04829 -109 ASN 150 ASP 153 -0.35307 -110 GLN 151 ASP 153 -1.07579 -111 GLN 151 HIS 154 -0.55845 -112 GLY 152 HIS 154 -1.66266 -113 GLY 152 LEU 155 -0.80803 -114 ASP 153 LEU 155 -1.42424 -115 ASP 153 LEU 156 -0.65583 -116 HIS 154 LEU 156 -1.18721 -117 HIS 154 HIS 157 -0.62080 -118 LEU 155 HIS 157 -1.08429 -119 LEU 155 SER 158 -0.51604 -120 LEU 156 SER 158 -0.94043 -121 LEU 156 THR 159 -0.51119 -122 HIS 157 THR 159 -0.95855 -123 SER 158 ARG 160 -0.54506 -124 SER 158 LYS 161 -0.37412 -125 THR 159 LYS 161 -1.25691 -126 THR 159 GLN 162 -0.35447 -127 ARG 160 GLN 162 -0.58060 -128 LYS 161 VAL 163 -1.38494 -129 LYS 161 GLU 164 -0.49437 -130 GLN 162 GLU 164 -0.93695 -131 GLN 162 GLU 165 -0.38448 -132 VAL 163 GLU 165 -1.21236 -133 VAL 163 ALA 166 -0.42441 -134 GLU 164 ALA 166 -1.17218 -135 ALA 166 ASP 168 -0.89545 -136 ALA 166 LYS 169 -0.43532 -137 GLY 167 LYS 169 -0.66342 -138 PRO 171 ASP 173 -1.32112 -139 PRO 171 ASP 174 -0.67294 -140 ALA 172 ASP 174 -1.36433 -141 ALA 172 LYS 175 -0.49087 -142 ASP 173 LYS 175 -0.88167 -143 ASP 174 THR 176 -0.83805 -144 ASP 174 ALA 177 -0.33284 -145 LYS 175 ALA 177 -0.91051 -146 LYS 175 ILE 178 -0.41180 -147 THR 176 ILE 178 -0.94333 -148 THR 176 GLU 179 -0.38026 -149 ALA 177 GLU 179 -1.01947 -150 ALA 177 SER 180 -0.53123 -151 ILE 178 SER 180 -1.39675 -152 ILE 178 ALA 181 -0.62953 -153 GLU 179 ALA 181 -1.14908 -154 GLU 179 LEU 182 -0.45579 -155 SER 180 LEU 182 -1.02450 -156 SER 180 THR 183 -0.42158 -157 ALA 181 THR 183 -1.07505 -158 ALA 181 ALA 184 -0.49301 -159 LEU 182 ALA 184 -1.20061 -160 LEU 182 LEU 185 -0.50325 -161 THR 183 LEU 185 -1.13247 -162 THR 183 GLU 186 -0.45421 -163 ALA 184 GLU 186 -1.20664 -164 ALA 184 THR 187 -0.64319 -165 LEU 185 THR 187 -1.47058 -166 LEU 185 ALA 188 -0.62942 -167 GLU 186 ALA 188 -1.16749 -168 GLU 186 LEU 189 -0.36508 -169 THR 187 LEU 189 -1.01167 -170 ALA 188 LYS 190 -0.65932 -171 ASP 193 ALA 195 -1.02763 -172 ASP 193 ALA 196 -0.39790 -173 LYS 194 ALA 196 -1.14205 -174 LYS 194 ILE 197 -0.59430 -175 ALA 195 ILE 197 -1.33031 -176 ALA 195 GLU 198 -0.83003 -177 ALA 196 GLU 198 -1.42922 -178 ALA 196 ALA 199 -0.55768 -179 ILE 197 ALA 199 -1.01250 -180 ILE 197 LYS 200 -0.51603 -181 GLU 198 LYS 200 -1.15696 -182 GLU 198 MET 201 -0.38157 -183 ALA 199 MET 201 -0.83387 -184 ALA 199 GLN 202 -0.37800 -185 LYS 200 GLN 202 -1.49031 -186 LYS 200 GLU 203 -0.54101 -187 MET 201 GLU 203 -1.23858 -188 MET 201 LEU 204 -0.60625 -189 GLN 202 LEU 204 -1.68039 -190 GLN 202 ALA 205 -0.87064 -191 GLU 203 ALA 205 -1.43783 -192 GLU 203 GLN 206 -0.38986 -193 LEU 204 GLN 206 -0.88270 -194 LEU 204 VAL 207 -0.32802 -195 ALA 205 VAL 207 -0.61258 -196 SER 208 LYS 210 -1.01610 -197 SER 208 LEU 211 -0.45487 -198 GLN 209 LEU 211 -1.00553 -199 GLN 209 MET 212 -0.40986 -200 LYS 210 MET 212 -1.22545 -201 LYS 210 GLU 213 -0.53099 -202 LEU 211 GLU 213 -1.39179 -203 LEU 211 ILE 214 -0.81746 -204 MET 212 ILE 214 -1.47838 -205 MET 212 ALA 215 -0.59380 -206 GLU 213 ALA 215 -0.92064 -Helix 1 121 133 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 92 98 94 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 93 99 95 - beta 95 101 116 110 - helix 122 134 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.381939088484468 1 - roznica 0.381907761106540 1 - roznica 0.381866181788305 1 - roznica 0.381814398176836 1 - roznica 0.381752479758149 1 - roznica 0.381680517814744 1 - roznica 0.381598625144638 1 - roznica 0.381506935554445 1 - roznica 0.381405603132667 1 - roznica 0.381294801308284 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 THR 16 GLY 18 - 46 THR 16 GLY 19 - 47 THR 16 LEU 220 - 48 THR 16 LEU 221 - 49 MET 17 GLY 19 - 50 GLY 19 LYS 59 - 51 GLY 19 ARG 60 - 52 VAL 20 LYS 59 - 53 VAL 20 ARG 60 - 54 THR 23 ILE 25 - 55 ALA 26 ASN 28 - 56 LYS 27 THR 29 - 57 THR 30 PRO 32 - 58 ILE 31 ILE 91 - 59 ILE 31 ASP 92 - 60 PRO 32 ASP 90 - 61 PRO 32 ILE 91 - 62 THR 33 PHE 89 - 63 THR 33 ASP 90 - 64 LYS 34 THR 88 - 65 LYS 34 PHE 89 - 66 HIS 35 VAL 87 - 67 HIS 35 THR 88 - 68 SER 36 GLU 86 - 69 SER 36 VAL 87 - 70 GLN 37 GLU 86 - 71 VAL 38 GLN 84 - 72 VAL 38 ASN 218 - 73 PHE 39 PRO 83 - 74 PHE 39 GLN 84 - 75 PHE 39 ASN 218 - 76 PHE 39 ARG 219 - 77 PHE 39 LEU 220 - 78 SER 40 ALA 42 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 ARG 80 - 86 THR 41 LEU 220 - 87 THR 41 LEU 221 - 88 ALA 42 PRO 79 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 GLY 95 LYS 115 -162 ILE 96 THR 113 -163 ILE 96 ILE 114 -164 ILE 96 LYS 115 -165 LEU 97 ILE 112 -166 LEU 97 THR 113 -167 HIS 98 LYS 111 -168 HIS 98 ILE 112 -169 HIS 98 THR 113 -170 VAL 99 GLN 110 -171 VAL 99 LYS 111 -172 SER 100 GLU 109 -173 SER 100 GLN 110 -174 ALA 101 LYS 108 -175 ALA 101 GLU 109 -176 LYS 102 LYS 104 -177 LYS 102 SER 106 -178 LYS 102 GLY 107 -179 LYS 102 LYS 108 -180 ASP 103 ASN 105 -181 ASP 103 SER 106 -182 LYS 104 SER 106 -183 ASN 105 GLY 107 -184 ILE 114 ALA 116 -185 LYS 115 SER 117 -186 ALA 116 SER 118 -187 LEU 120 GLU 122 -188 LEU 120 ASP 123 -189 LEU 120 GLU 124 -190 ASN 121 ASP 123 -191 ASN 121 GLU 124 -192 ASN 121 ILE 125 -193 GLU 122 GLU 124 -194 GLU 122 ILE 125 -195 GLU 122 GLN 126 -196 ASP 123 ILE 125 -197 ASP 123 GLN 126 -198 ASP 123 LYS 127 -199 GLU 124 GLN 126 -200 GLU 124 LYS 127 -201 ILE 125 LYS 127 -202 ILE 125 MET 128 -203 GLN 126 MET 128 -204 GLN 126 VAL 129 -205 GLN 126 ARG 130 -206 LYS 127 VAL 129 -207 LYS 127 ARG 130 -208 LYS 127 ASP 131 -209 MET 128 ARG 130 -210 MET 128 ASP 131 -211 MET 128 ALA 132 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 GLU 137 LYS 141 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 ARG 140 GLU 144 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 THR 183 THR 187 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 ILE 197 MET 201 -360 GLU 198 LYS 200 -361 GLU 198 MET 201 -362 ALA 199 MET 201 -363 ALA 199 GLN 202 -364 LYS 200 GLN 202 -365 LYS 200 GLU 203 -366 MET 201 GLU 203 -367 MET 201 LEU 204 -368 MET 201 ALA 205 -369 GLN 202 LEU 204 -370 GLN 202 ALA 205 -371 GLN 202 GLN 206 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.729216873326 - VDW energy between peptide-group centers: -389.696948137234 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.39962 - 2 VAL 7 ASN 28 -0.53993 - 3 VAL 7 THR 29 -0.52960 - 4 PRO 9 LYS 27 -0.38018 - 5 LEU 10 ALA 26 -0.40411 - 6 LEU 10 GLN 55 -0.49952 - 7 LEU 10 GLY 56 -0.31214 - 8 SER 11 ILE 25 -0.67968 - 9 SER 11 GLN 55 -0.88645 - 10 LEU 12 THR 23 -0.47173 - 11 LEU 12 LEU 24 -0.37191 - 12 LEU 12 LEU 54 -0.68531 - 13 GLY 13 MET 21 -0.38507 - 14 GLY 13 THR 22 -0.48945 - 15 GLY 13 VAL 53 -0.55992 - 16 ILE 14 MET 21 -0.45273 - 17 GLU 15 GLY 19 -0.40349 - 18 GLU 15 VAL 20 -0.83339 - 19 THR 16 GLY 18 -1.03392 - 20 GLY 19 ARG 60 -0.61074 - 21 VAL 20 LYS 59 -0.42264 - 22 VAL 20 ARG 60 -0.54637 - 23 PRO 32 ILE 91 -0.34698 - 24 THR 33 ASP 90 -0.48876 - 25 LYS 34 THR 88 -0.30004 - 26 LYS 34 PHE 89 -0.48542 - 27 HIS 35 THR 88 -0.45195 - 28 SER 36 VAL 87 -0.37220 - 29 PHE 39 ARG 219 -0.68087 - 30 SER 40 LEU 220 -0.38306 - 31 THR 41 LEU 220 -0.35559 - 32 GLU 43 ASN 45 -0.79369 - 33 GLU 43 PRO 79 -0.56409 - 34 SER 47 ASP 73 -0.33520 - 35 SER 47 GLY 74 -0.33572 - 36 ALA 48 LEU 72 -0.50956 - 37 VAL 49 THR 223 -0.74554 - 38 SER 50 PHE 70 -0.85332 - 39 ILE 51 GLN 69 -1.01577 - 40 HIS 52 GLY 68 -0.55838 - 41 VAL 53 SER 66 -0.80513 - 42 LEU 54 ASN 64 -0.32396 - 43 LEU 54 LYS 65 -0.52416 - 44 GLN 55 ASN 64 -0.30297 - 45 ARG 60 ALA 62 -0.90295 - 46 ALA 61 ASP 63 -0.96334 - 47 ILE 85 ALA 101 -0.35907 - 48 GLU 86 ALA 101 -0.31572 - 49 PHE 89 HIS 98 -0.39501 - 50 ASP 90 LEU 97 -0.59538 - 51 ILE 91 GLY 95 -0.44524 - 52 ILE 91 ILE 96 -0.46151 - 53 ASP 92 ASP 94 -0.83735 - 54 GLY 95 LYS 115 -0.30595 - 55 ILE 96 ILE 114 -0.36053 - 56 LEU 97 THR 113 -0.60597 - 57 HIS 98 ILE 112 -0.61916 - 58 VAL 99 LYS 111 -0.51897 - 59 SER 100 GLU 109 -0.34248 - 60 SER 100 GLN 110 -0.57296 - 61 ALA 101 LYS 108 -0.30617 - 62 LYS 102 GLY 107 -0.43799 - 63 ASP 103 ASN 105 -0.81251 - 64 LYS 115 SER 117 -0.90980 - 65 LEU 120 GLU 124 -0.46552 - 66 ASN 121 ASP 123 -1.02455 - 67 ASN 121 GLU 124 -0.68582 - 68 GLU 122 GLU 124 -1.74062 - 69 GLU 122 ILE 125 -0.64336 - 70 ASP 123 ILE 125 -1.14273 - 71 ASP 123 GLN 126 -0.56621 - 72 GLU 124 GLN 126 -1.50601 - 73 GLU 124 LYS 127 -0.67505 - 74 ILE 125 LYS 127 -1.46172 - 75 ILE 125 MET 128 -0.36892 - 76 GLN 126 MET 128 -1.17198 - 77 GLN 126 VAL 129 -0.61396 - 78 LYS 127 VAL 129 -1.38551 - 79 LYS 127 ARG 130 -0.47775 - 80 MET 128 ARG 130 -0.78303 - 81 MET 128 ASP 131 -0.45874 - 82 VAL 129 ASP 131 -1.14200 - 83 VAL 129 ALA 132 -0.30781 - 84 ARG 130 ALA 132 -0.58103 - 85 ASP 131 GLU 133 -1.21750 - 86 ASP 131 ALA 134 -0.41437 - 87 ALA 132 ALA 134 -0.85451 - 88 ALA 132 ASN 135 -0.57013 - 89 GLU 133 ASN 135 -1.52496 - 90 ASN 135 GLU 137 -1.24647 - 91 ASN 135 ALA 138 -0.50795 - 92 ALA 136 ALA 138 -1.01672 - 93 ALA 136 ASP 139 -0.48440 - 94 GLU 137 ASP 139 -1.68141 - 95 GLU 137 ARG 140 -0.54352 - 96 ALA 138 ARG 140 -1.09292 - 97 ALA 138 LYS 141 -0.58966 - 98 ASP 139 LYS 141 -1.30040 - 99 ASP 139 PHE 142 -0.43900 -100 ARG 140 PHE 142 -0.78392 -101 ARG 140 GLU 143 -0.52197 -102 LYS 141 GLU 143 -1.50648 -103 LYS 141 GLU 144 -0.41755 -104 PHE 142 GLU 144 -0.83910 -105 PHE 142 LEU 145 -0.36837 -106 GLU 143 LEU 145 -1.56864 -107 GLU 143 VAL 146 -0.42251 -108 GLU 144 VAL 146 -0.75545 -109 GLU 144 GLN 147 -0.37045 -110 LEU 145 GLN 147 -1.14563 -111 LEU 145 THR 148 -0.41235 -112 VAL 146 THR 148 -0.76869 -113 VAL 146 ARG 149 -0.45233 -114 GLN 147 ARG 149 -1.15951 -115 GLN 147 ASN 150 -0.39432 -116 THR 148 ASN 150 -0.83112 -117 THR 148 GLN 151 -0.30131 -118 ARG 149 GLN 151 -1.39668 -119 ARG 149 GLY 152 -0.46641 -120 ASN 150 GLY 152 -1.05172 -121 ASN 150 ASP 153 -0.35497 -122 GLN 151 ASP 153 -1.08085 -123 GLN 151 HIS 154 -0.56141 -124 GLY 152 HIS 154 -1.68323 -125 GLY 152 LEU 155 -0.80810 -126 ASP 153 LEU 155 -1.42080 -127 ASP 153 LEU 156 -0.65690 -128 HIS 154 LEU 156 -1.19264 -129 HIS 154 HIS 157 -0.62158 -130 LEU 155 HIS 157 -1.08909 -131 LEU 155 SER 158 -0.51465 -132 LEU 156 SER 158 -0.93531 -133 LEU 156 THR 159 -0.50679 -134 HIS 157 THR 159 -0.95128 -135 SER 158 ARG 160 -0.54553 -136 SER 158 LYS 161 -0.37519 -137 THR 159 LYS 161 -1.26420 -138 THR 159 GLN 162 -0.35541 -139 ARG 160 GLN 162 -0.57951 -140 LYS 161 VAL 163 -1.36897 -141 LYS 161 GLU 164 -0.49617 -142 GLN 162 GLU 164 -0.94627 -143 GLN 162 GLU 165 -0.38751 -144 VAL 163 GLU 165 -1.22177 -145 VAL 163 ALA 166 -0.42723 -146 GLU 164 ALA 166 -1.17307 -147 ALA 166 ASP 168 -0.89156 -148 ALA 166 LYS 169 -0.43638 -149 GLY 167 LYS 169 -0.66938 -150 PRO 171 ASP 173 -1.31576 -151 PRO 171 ASP 174 -0.67511 -152 ALA 172 ASP 174 -1.37230 -153 ALA 172 LYS 175 -0.49353 -154 ASP 173 LYS 175 -0.87742 -155 ASP 174 THR 176 -0.83676 -156 ASP 174 ALA 177 -0.33137 -157 LYS 175 ALA 177 -0.90277 -158 LYS 175 ILE 178 -0.41085 -159 THR 176 ILE 178 -0.94937 -160 THR 176 GLU 179 -0.38007 -161 ALA 177 GLU 179 -1.01853 -162 ALA 177 SER 180 -0.52830 -163 ILE 178 SER 180 -1.39615 -164 ILE 178 ALA 181 -0.62566 -165 GLU 179 ALA 181 -1.14701 -166 GLU 179 LEU 182 -0.45507 -167 SER 180 LEU 182 -1.02408 -168 SER 180 THR 183 -0.42128 -169 ALA 181 THR 183 -1.07638 -170 ALA 181 ALA 184 -0.49433 -171 LEU 182 ALA 184 -1.19840 -172 LEU 182 LEU 185 -0.50667 -173 THR 183 LEU 185 -1.14649 -174 THR 183 GLU 186 -0.45663 -175 ALA 184 GLU 186 -1.20224 -176 ALA 184 THR 187 -0.64825 -177 LEU 185 THR 187 -1.47716 -178 LEU 185 ALA 188 -0.63174 -179 GLU 186 ALA 188 -1.16809 -180 GLU 186 LEU 189 -0.36630 -181 THR 187 LEU 189 -1.01294 -182 ALA 188 LYS 190 -0.65728 -183 ASP 193 ALA 195 -1.02031 -184 ASP 193 ALA 196 -0.39618 -185 LYS 194 ALA 196 -1.14663 -186 LYS 194 ILE 197 -0.59647 -187 ALA 195 ILE 197 -1.32885 -188 ALA 195 GLU 198 -0.83001 -189 ALA 196 GLU 198 -1.43453 -190 ALA 196 ALA 199 -0.55889 -191 ILE 197 ALA 199 -1.00609 -192 ILE 197 LYS 200 -0.51715 -193 GLU 198 LYS 200 -1.16611 -194 GLU 198 MET 201 -0.38244 -195 ALA 199 MET 201 -0.83302 -196 ALA 199 GLN 202 -0.37960 -197 LYS 200 GLN 202 -1.48650 -198 LYS 200 GLU 203 -0.53920 -199 MET 201 GLU 203 -1.23837 -200 MET 201 LEU 204 -0.60532 -201 GLN 202 LEU 204 -1.67538 -202 GLN 202 ALA 205 -0.86896 -203 GLU 203 ALA 205 -1.44348 -204 GLU 203 GLN 206 -0.38894 -205 LEU 204 GLN 206 -0.88279 -206 LEU 204 VAL 207 -0.32647 -207 ALA 205 VAL 207 -0.60633 -208 SER 208 LYS 210 -1.02554 -209 SER 208 LEU 211 -0.45795 -210 GLN 209 LEU 211 -1.00575 -211 GLN 209 MET 212 -0.41039 -212 LYS 210 MET 212 -1.21425 -213 LYS 210 GLU 213 -0.52907 -214 LEU 211 GLU 213 -1.39441 -215 LEU 211 ILE 214 -0.82193 -216 MET 212 ILE 214 -1.48667 -217 MET 212 ALA 215 -0.59530 -218 GLU 213 ALA 215 -0.91899 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.39962 - 2 VAL 7 ASN 28 -0.53993 - 3 PRO 9 LYS 27 -0.38018 - 4 LEU 10 ALA 26 -0.40411 - 5 LEU 10 GLY 56 -0.31214 - 6 SER 11 ILE 25 -0.67968 - 7 SER 11 GLN 55 -0.88645 - 8 LEU 12 THR 23 -0.47173 - 9 LEU 12 LEU 54 -0.68531 - 10 GLY 13 THR 22 -0.48945 - 11 GLY 13 VAL 53 -0.55992 - 12 ILE 14 MET 21 -0.45273 - 13 GLU 15 VAL 20 -0.83339 - 14 THR 16 GLY 18 -1.03392 - 15 GLY 19 ARG 60 -0.61074 - 16 VAL 20 LYS 59 -0.42264 - 17 PRO 32 ILE 91 -0.34698 - 18 THR 33 ASP 90 -0.48876 - 19 LYS 34 PHE 89 -0.48542 - 20 HIS 35 THR 88 -0.45195 - 21 SER 36 VAL 87 -0.37220 - 22 PHE 39 ARG 219 -0.68087 - 23 SER 40 LEU 220 -0.38306 - 24 GLU 43 ASN 45 -0.79369 - 25 GLU 43 PRO 79 -0.56409 - 26 SER 47 GLY 74 -0.33572 - 27 ALA 48 LEU 72 -0.50956 - 28 VAL 49 THR 223 -0.74554 - 29 SER 50 PHE 70 -0.85332 - 30 ILE 51 GLN 69 -1.01577 - 31 HIS 52 GLY 68 -0.55838 - 32 VAL 53 SER 66 -0.80513 - 33 LEU 54 LYS 65 -0.52416 - 34 GLN 55 ASN 64 -0.30297 - 35 ARG 60 ALA 62 -0.90295 - 36 ALA 61 ASP 63 -0.96334 - 37 ILE 85 ALA 101 -0.35907 - 38 PHE 89 HIS 98 -0.39501 - 39 ASP 90 LEU 97 -0.59538 - 40 ILE 91 ILE 96 -0.46151 - 41 ASP 92 ASP 94 -0.83735 - 42 GLY 95 LYS 115 -0.30595 - 43 ILE 96 ILE 114 -0.36053 - 44 LEU 97 THR 113 -0.60597 - 45 HIS 98 ILE 112 -0.61916 - 46 VAL 99 LYS 111 -0.51897 - 47 SER 100 GLN 110 -0.57296 - 48 ALA 101 LYS 108 -0.30617 - 49 LYS 102 GLY 107 -0.43799 - 50 ASP 103 ASN 105 -0.81251 - 51 LYS 115 SER 117 -0.90980 - 52 LEU 120 GLU 124 -0.46552 - 53 ASN 121 ASP 123 -1.02455 - 54 ASN 121 GLU 124 -0.68582 - 55 GLU 122 GLU 124 -1.74062 - 56 GLU 122 ILE 125 -0.64336 - 57 ASP 123 ILE 125 -1.14273 - 58 ASP 123 GLN 126 -0.56621 - 59 GLU 124 GLN 126 -1.50601 - 60 GLU 124 LYS 127 -0.67505 - 61 ILE 125 LYS 127 -1.46172 - 62 ILE 125 MET 128 -0.36892 - 63 GLN 126 MET 128 -1.17198 - 64 GLN 126 VAL 129 -0.61396 - 65 LYS 127 VAL 129 -1.38551 - 66 LYS 127 ARG 130 -0.47775 - 67 MET 128 ARG 130 -0.78303 - 68 MET 128 ASP 131 -0.45874 - 69 VAL 129 ASP 131 -1.14200 - 70 VAL 129 ALA 132 -0.30781 - 71 ARG 130 ALA 132 -0.58103 - 72 ASP 131 GLU 133 -1.21750 - 73 ASP 131 ALA 134 -0.41437 - 74 ALA 132 ALA 134 -0.85451 - 75 ALA 132 ASN 135 -0.57013 - 76 GLU 133 ASN 135 -1.52496 - 77 ASN 135 GLU 137 -1.24647 - 78 ASN 135 ALA 138 -0.50795 - 79 ALA 136 ALA 138 -1.01672 - 80 ALA 136 ASP 139 -0.48440 - 81 GLU 137 ASP 139 -1.68141 - 82 GLU 137 ARG 140 -0.54352 - 83 ALA 138 ARG 140 -1.09292 - 84 ALA 138 LYS 141 -0.58966 - 85 ASP 139 LYS 141 -1.30040 - 86 ASP 139 PHE 142 -0.43900 - 87 ARG 140 PHE 142 -0.78392 - 88 ARG 140 GLU 143 -0.52197 - 89 LYS 141 GLU 143 -1.50648 - 90 LYS 141 GLU 144 -0.41755 - 91 PHE 142 GLU 144 -0.83910 - 92 PHE 142 LEU 145 -0.36837 - 93 GLU 143 LEU 145 -1.56864 - 94 GLU 143 VAL 146 -0.42251 - 95 GLU 144 VAL 146 -0.75545 - 96 GLU 144 GLN 147 -0.37045 - 97 LEU 145 GLN 147 -1.14563 - 98 LEU 145 THR 148 -0.41235 - 99 VAL 146 THR 148 -0.76869 -100 VAL 146 ARG 149 -0.45233 -101 GLN 147 ARG 149 -1.15951 -102 GLN 147 ASN 150 -0.39432 -103 THR 148 ASN 150 -0.83112 -104 THR 148 GLN 151 -0.30131 -105 ARG 149 GLN 151 -1.39668 -106 ARG 149 GLY 152 -0.46641 -107 ASN 150 GLY 152 -1.05172 -108 ASN 150 ASP 153 -0.35497 -109 GLN 151 ASP 153 -1.08085 -110 GLN 151 HIS 154 -0.56141 -111 GLY 152 HIS 154 -1.68323 -112 GLY 152 LEU 155 -0.80810 -113 ASP 153 LEU 155 -1.42080 -114 ASP 153 LEU 156 -0.65690 -115 HIS 154 LEU 156 -1.19264 -116 HIS 154 HIS 157 -0.62158 -117 LEU 155 HIS 157 -1.08909 -118 LEU 155 SER 158 -0.51465 -119 LEU 156 SER 158 -0.93531 -120 LEU 156 THR 159 -0.50679 -121 HIS 157 THR 159 -0.95128 -122 SER 158 ARG 160 -0.54553 -123 SER 158 LYS 161 -0.37519 -124 THR 159 LYS 161 -1.26420 -125 THR 159 GLN 162 -0.35541 -126 ARG 160 GLN 162 -0.57951 -127 LYS 161 VAL 163 -1.36897 -128 LYS 161 GLU 164 -0.49617 -129 GLN 162 GLU 164 -0.94627 -130 GLN 162 GLU 165 -0.38751 -131 VAL 163 GLU 165 -1.22177 -132 VAL 163 ALA 166 -0.42723 -133 GLU 164 ALA 166 -1.17307 -134 ALA 166 ASP 168 -0.89156 -135 ALA 166 LYS 169 -0.43638 -136 GLY 167 LYS 169 -0.66938 -137 PRO 171 ASP 173 -1.31576 -138 PRO 171 ASP 174 -0.67511 -139 ALA 172 ASP 174 -1.37230 -140 ALA 172 LYS 175 -0.49353 -141 ASP 173 LYS 175 -0.87742 -142 ASP 174 THR 176 -0.83676 -143 ASP 174 ALA 177 -0.33137 -144 LYS 175 ALA 177 -0.90277 -145 LYS 175 ILE 178 -0.41085 -146 THR 176 ILE 178 -0.94937 -147 THR 176 GLU 179 -0.38007 -148 ALA 177 GLU 179 -1.01853 -149 ALA 177 SER 180 -0.52830 -150 ILE 178 SER 180 -1.39615 -151 ILE 178 ALA 181 -0.62566 -152 GLU 179 ALA 181 -1.14701 -153 GLU 179 LEU 182 -0.45507 -154 SER 180 LEU 182 -1.02408 -155 SER 180 THR 183 -0.42128 -156 ALA 181 THR 183 -1.07638 -157 ALA 181 ALA 184 -0.49433 -158 LEU 182 ALA 184 -1.19840 -159 LEU 182 LEU 185 -0.50667 -160 THR 183 LEU 185 -1.14649 -161 THR 183 GLU 186 -0.45663 -162 ALA 184 GLU 186 -1.20224 -163 ALA 184 THR 187 -0.64825 -164 LEU 185 THR 187 -1.47716 -165 LEU 185 ALA 188 -0.63174 -166 GLU 186 ALA 188 -1.16809 -167 GLU 186 LEU 189 -0.36630 -168 THR 187 LEU 189 -1.01294 -169 ALA 188 LYS 190 -0.65728 -170 ASP 193 ALA 195 -1.02031 -171 ASP 193 ALA 196 -0.39618 -172 LYS 194 ALA 196 -1.14663 -173 LYS 194 ILE 197 -0.59647 -174 ALA 195 ILE 197 -1.32885 -175 ALA 195 GLU 198 -0.83001 -176 ALA 196 GLU 198 -1.43453 -177 ALA 196 ALA 199 -0.55889 -178 ILE 197 ALA 199 -1.00609 -179 ILE 197 LYS 200 -0.51715 -180 GLU 198 LYS 200 -1.16611 -181 GLU 198 MET 201 -0.38244 -182 ALA 199 MET 201 -0.83302 -183 ALA 199 GLN 202 -0.37960 -184 LYS 200 GLN 202 -1.48650 -185 LYS 200 GLU 203 -0.53920 -186 MET 201 GLU 203 -1.23837 -187 MET 201 LEU 204 -0.60532 -188 GLN 202 LEU 204 -1.67538 -189 GLN 202 ALA 205 -0.86896 -190 GLU 203 ALA 205 -1.44348 -191 GLU 203 GLN 206 -0.38894 -192 LEU 204 GLN 206 -0.88279 -193 LEU 204 VAL 207 -0.32647 -194 ALA 205 VAL 207 -0.60633 -195 SER 208 LYS 210 -1.02554 -196 SER 208 LEU 211 -0.45795 -197 GLN 209 LEU 211 -1.00575 -198 GLN 209 MET 212 -0.41039 -199 LYS 210 MET 212 -1.21425 -200 LYS 210 GLU 213 -0.52907 -201 LEU 211 GLU 213 -1.39441 -202 LEU 211 ILE 214 -0.82193 -203 MET 212 ILE 214 -1.48667 -204 MET 212 ALA 215 -0.59530 -205 GLU 213 ALA 215 -0.91899 -Helix 1 121 133 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 134 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.381174700533207 1 - roznica 0.381045530728927 1 - roznica 0.380907516177765 1 - roznica 0.380760895277698 1 - roznica 0.380605919023087 1 - roznica 0.380442849444666 1 - roznica 0.380271958077603 1 - roznica 0.380093524450978 1 - roznica 0.379907834614536 1 - roznica 0.379715179755967 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 ARG 80 - 86 THR 41 LEU 220 - 87 THR 41 LEU 221 - 88 ALA 42 ARG 80 - 89 GLU 43 ASN 45 - 90 GLU 43 PRO 79 - 91 ASP 44 GLN 46 - 92 ASP 44 PRO 77 - 93 ASP 44 ALA 78 - 94 ASP 44 PRO 79 - 95 ASN 45 SER 47 - 96 ASN 45 PRO 77 - 97 GLN 46 ALA 48 - 98 SER 47 ASP 73 - 99 SER 47 GLY 74 -100 ALA 48 ASN 71 -101 ALA 48 LEU 72 -102 ALA 48 ASP 73 -103 ALA 48 THR 223 -104 VAL 49 PHE 70 -105 VAL 49 ASN 71 -106 VAL 49 LEU 222 -107 VAL 49 THR 223 -108 SER 50 GLN 69 -109 SER 50 PHE 70 -110 SER 50 ASN 71 -111 ILE 51 GLY 68 -112 ILE 51 GLN 69 -113 ILE 51 PHE 70 -114 HIS 52 SER 66 -115 HIS 52 LEU 67 -116 HIS 52 GLY 68 -117 HIS 52 GLN 69 -118 VAL 53 LYS 65 -119 VAL 53 SER 66 -120 VAL 53 LEU 67 -121 LEU 54 ASN 64 -122 LEU 54 LYS 65 -123 LEU 54 SER 66 -124 GLN 55 ASN 64 -125 GLY 56 ARG 58 -126 GLU 57 LYS 59 -127 ARG 58 ARG 60 -128 LYS 59 ALA 61 -129 ARG 60 ALA 62 -130 ARG 60 ASP 63 -131 ALA 61 ASP 63 -132 ALA 62 ASN 64 -133 LYS 65 LEU 67 -134 SER 66 GLY 68 -135 ILE 75 PRO 77 -136 ALA 78 ARG 80 -137 PRO 79 GLY 81 -138 ARG 80 MET 82 -139 GLY 81 PRO 83 -140 ILE 85 ALA 101 -141 ILE 85 LYS 102 -142 GLU 86 SER 100 -143 GLU 86 ALA 101 -144 VAL 87 VAL 99 -145 VAL 87 SER 100 -146 THR 88 HIS 98 -147 THR 88 VAL 99 -148 PHE 89 LEU 97 -149 PHE 89 HIS 98 -150 ASP 90 ILE 96 -151 ASP 90 LEU 97 -152 ILE 91 ALA 93 -153 ILE 91 ASP 94 -154 ILE 91 GLY 95 -155 ILE 91 ILE 96 -156 ILE 91 LEU 97 -157 ASP 92 ASP 94 -158 ASP 92 GLY 95 -159 ALA 93 GLY 95 -160 GLY 95 LYS 115 -161 ILE 96 THR 113 -162 ILE 96 ILE 114 -163 ILE 96 LYS 115 -164 LEU 97 ILE 112 -165 LEU 97 THR 113 -166 HIS 98 LYS 111 -167 HIS 98 ILE 112 -168 HIS 98 THR 113 -169 VAL 99 GLN 110 -170 VAL 99 LYS 111 -171 SER 100 GLU 109 -172 SER 100 GLN 110 -173 ALA 101 LYS 108 -174 ALA 101 GLU 109 -175 LYS 102 LYS 104 -176 LYS 102 SER 106 -177 LYS 102 GLY 107 -178 LYS 102 LYS 108 -179 ASP 103 ASN 105 -180 ASP 103 SER 106 -181 LYS 104 SER 106 -182 ASN 105 GLY 107 -183 ILE 114 ALA 116 -184 LYS 115 SER 117 -185 ALA 116 SER 118 -186 LEU 120 GLU 122 -187 LEU 120 ASP 123 -188 LEU 120 GLU 124 -189 ASN 121 ASP 123 -190 ASN 121 GLU 124 -191 ASN 121 ILE 125 -192 GLU 122 GLU 124 -193 GLU 122 ILE 125 -194 GLU 122 GLN 126 -195 ASP 123 ILE 125 -196 ASP 123 GLN 126 -197 ASP 123 LYS 127 -198 GLU 124 GLN 126 -199 GLU 124 LYS 127 -200 ILE 125 LYS 127 -201 ILE 125 MET 128 -202 GLN 126 MET 128 -203 GLN 126 VAL 129 -204 GLN 126 ARG 130 -205 LYS 127 VAL 129 -206 LYS 127 ARG 130 -207 LYS 127 ASP 131 -208 MET 128 ARG 130 -209 MET 128 ASP 131 -210 MET 128 ALA 132 -211 VAL 129 ASP 131 -212 VAL 129 ALA 132 -213 ARG 130 ALA 132 -214 ARG 130 GLU 133 -215 ASP 131 GLU 133 -216 ASP 131 ALA 134 -217 ASP 131 ASN 135 -218 ALA 132 ALA 134 -219 ALA 132 ASN 135 -220 GLU 133 ASN 135 -221 ALA 134 ALA 136 -222 ASN 135 GLU 137 -223 ASN 135 ALA 138 -224 ALA 136 ALA 138 -225 ALA 136 ASP 139 -226 GLU 137 ASP 139 -227 GLU 137 ARG 140 -228 GLU 137 LYS 141 -229 ALA 138 ARG 140 -230 ALA 138 LYS 141 -231 ALA 138 PHE 142 -232 ASP 139 LYS 141 -233 ASP 139 PHE 142 -234 ASP 139 GLU 143 -235 ARG 140 PHE 142 -236 ARG 140 GLU 143 -237 ARG 140 GLU 144 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 173 -300 LEU 170 ASP 174 -301 PRO 171 ASP 173 -302 PRO 171 ASP 174 -303 PRO 171 LYS 175 -304 ALA 172 ASP 174 -305 ALA 172 LYS 175 -306 ASP 173 LYS 175 -307 ASP 173 THR 176 -308 ASP 174 THR 176 -309 ASP 174 ALA 177 -310 LYS 175 ALA 177 -311 LYS 175 ILE 178 -312 THR 176 ILE 178 -313 THR 176 GLU 179 -314 ALA 177 GLU 179 -315 ALA 177 SER 180 -316 ALA 177 ALA 181 -317 ILE 178 SER 180 -318 ILE 178 ALA 181 -319 ILE 178 LEU 182 -320 GLU 179 ALA 181 -321 GLU 179 LEU 182 -322 SER 180 LEU 182 -323 SER 180 THR 183 -324 ALA 181 THR 183 -325 ALA 181 ALA 184 -326 ALA 181 LEU 185 -327 LEU 182 ALA 184 -328 LEU 182 LEU 185 -329 THR 183 LEU 185 -330 THR 183 GLU 186 -331 THR 183 THR 187 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 LYS 194 ALA 196 -348 LYS 194 ILE 197 -349 LYS 194 GLU 198 -350 ALA 195 ILE 197 -351 ALA 195 GLU 198 -352 ALA 195 ALA 199 -353 ALA 196 GLU 198 -354 ALA 196 ALA 199 -355 ALA 196 LYS 200 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 ILE 197 MET 201 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLN 202 GLN 206 -371 GLU 203 ALA 205 -372 GLU 203 GLN 206 -373 LEU 204 GLN 206 -374 LEU 204 VAL 207 -375 ALA 205 VAL 207 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.670485126687 - VDW energy between peptide-group centers: -390.012193891566 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.39725 - 2 VAL 7 ASN 28 -0.53624 - 3 VAL 7 THR 29 -0.52955 - 4 PRO 9 LYS 27 -0.38156 - 5 LEU 10 ALA 26 -0.40649 - 6 LEU 10 GLN 55 -0.50060 - 7 LEU 10 GLY 56 -0.31114 - 8 SER 11 ILE 25 -0.67427 - 9 SER 11 GLN 55 -0.89381 - 10 LEU 12 THR 23 -0.47278 - 11 LEU 12 LEU 24 -0.37267 - 12 LEU 12 LEU 54 -0.68971 - 13 GLY 13 MET 21 -0.38086 - 14 GLY 13 THR 22 -0.48427 - 15 GLY 13 VAL 53 -0.56082 - 16 ILE 14 MET 21 -0.44841 - 17 GLU 15 GLY 19 -0.39991 - 18 GLU 15 VAL 20 -0.82894 - 19 THR 16 GLY 18 -1.02754 - 20 GLY 19 ARG 60 -0.61165 - 21 VAL 20 LYS 59 -0.42168 - 22 VAL 20 ARG 60 -0.54754 - 23 PRO 32 ILE 91 -0.34863 - 24 THR 33 ASP 90 -0.49168 - 25 LYS 34 THR 88 -0.30044 - 26 LYS 34 PHE 89 -0.48669 - 27 HIS 35 THR 88 -0.45188 - 28 SER 36 VAL 87 -0.37106 - 29 PHE 39 ARG 219 -0.67788 - 30 SER 40 LEU 220 -0.38236 - 31 THR 41 LEU 220 -0.35457 - 32 GLU 43 ASN 45 -0.80125 - 33 GLU 43 PRO 79 -0.55492 - 34 SER 47 ASP 73 -0.33678 - 35 SER 47 GLY 74 -0.33710 - 36 ALA 48 LEU 72 -0.50588 - 37 VAL 49 THR 223 -0.74977 - 38 SER 50 PHE 70 -0.85491 - 39 ILE 51 GLN 69 -1.00975 - 40 HIS 52 GLY 68 -0.55610 - 41 VAL 53 SER 66 -0.79831 - 42 LEU 54 ASN 64 -0.32492 - 43 LEU 54 LYS 65 -0.52270 - 44 GLN 55 ASN 64 -0.30355 - 45 ARG 60 ALA 62 -0.90346 - 46 ALA 61 ASP 63 -0.97822 - 47 ILE 85 ALA 101 -0.36169 - 48 GLU 86 ALA 101 -0.31899 - 49 PHE 89 HIS 98 -0.39465 - 50 ASP 90 LEU 97 -0.59432 - 51 ILE 91 GLY 95 -0.44346 - 52 ILE 91 ILE 96 -0.46210 - 53 ASP 92 ASP 94 -0.83815 - 54 GLY 95 LYS 115 -0.31112 - 55 ILE 96 ILE 114 -0.36090 - 56 LEU 97 THR 113 -0.60569 - 57 HIS 98 ILE 112 -0.62243 - 58 VAL 99 LYS 111 -0.52090 - 59 SER 100 GLU 109 -0.34313 - 60 SER 100 GLN 110 -0.56777 - 61 ALA 101 LYS 108 -0.30252 - 62 LYS 102 GLY 107 -0.43273 - 63 ASP 103 ASN 105 -0.80434 - 64 LYS 115 SER 117 -0.90400 - 65 LEU 120 GLU 124 -0.46659 - 66 ASN 121 ASP 123 -1.02685 - 67 ASN 121 GLU 124 -0.67128 - 68 GLU 122 GLU 124 -1.68318 - 69 GLU 122 ILE 125 -0.63969 - 70 ASP 123 ILE 125 -1.15729 - 71 ASP 123 GLN 126 -0.56909 - 72 GLU 124 GLN 126 -1.51281 - 73 GLU 124 LYS 127 -0.67198 - 74 ILE 125 LYS 127 -1.43373 - 75 ILE 125 MET 128 -0.36662 - 76 GLN 126 MET 128 -1.16618 - 77 GLN 126 VAL 129 -0.61195 - 78 LYS 127 VAL 129 -1.39930 - 79 LYS 127 ARG 130 -0.48247 - 80 MET 128 ARG 130 -0.79136 - 81 MET 128 ASP 131 -0.45862 - 82 VAL 129 ASP 131 -1.12866 - 83 VAL 129 ALA 132 -0.30639 - 84 ARG 130 ALA 132 -0.58219 - 85 ASP 131 GLU 133 -1.23928 - 86 ASP 131 ALA 134 -0.41925 - 87 ALA 132 ALA 134 -0.86148 - 88 ALA 132 ASN 135 -0.56437 - 89 GLU 133 ASN 135 -1.49524 - 90 ASN 135 GLU 137 -1.25606 - 91 ASN 135 ALA 138 -0.51404 - 92 ALA 136 ALA 138 -1.02608 - 93 ALA 136 ASP 139 -0.48286 - 94 GLU 137 ASP 139 -1.63765 - 95 GLU 137 ARG 140 -0.53715 - 96 ALA 138 ARG 140 -1.09776 - 97 ALA 138 LYS 141 -0.59184 - 98 ASP 139 LYS 141 -1.31237 - 99 ASP 139 PHE 142 -0.44388 -100 ARG 140 PHE 142 -0.79011 -101 ARG 140 GLU 143 -0.52536 -102 LYS 141 GLU 143 -1.52300 -103 LYS 141 GLU 144 -0.41766 -104 PHE 142 GLU 144 -0.83661 -105 PHE 142 LEU 145 -0.36520 -106 GLU 143 LEU 145 -1.55386 -107 GLU 143 VAL 146 -0.41950 -108 GLU 144 VAL 146 -0.75385 -109 GLU 144 GLN 147 -0.36959 -110 LEU 145 GLN 147 -1.14414 -111 LEU 145 THR 148 -0.41382 -112 VAL 146 THR 148 -0.76679 -113 VAL 146 ARG 149 -0.45238 -114 GLN 147 ARG 149 -1.16024 -115 GLN 147 ASN 150 -0.39395 -116 THR 148 ASN 150 -0.82711 -117 THR 148 GLN 151 -0.30118 -118 ARG 149 GLN 151 -1.39519 -119 ARG 149 GLY 152 -0.46424 -120 ASN 150 GLY 152 -1.04967 -121 ASN 150 ASP 153 -0.35679 -122 GLN 151 ASP 153 -1.08616 -123 GLN 151 HIS 154 -0.56463 -124 GLY 152 HIS 154 -1.70005 -125 GLY 152 LEU 155 -0.80920 -126 ASP 153 LEU 155 -1.41467 -127 ASP 153 LEU 156 -0.65775 -128 HIS 154 LEU 156 -1.19700 -129 HIS 154 HIS 157 -0.62264 -130 LEU 155 HIS 157 -1.09336 -131 LEU 155 SER 158 -0.51352 -132 LEU 156 SER 158 -0.92912 -133 LEU 156 THR 159 -0.50084 -134 HIS 157 THR 159 -0.94331 -135 SER 158 ARG 160 -0.54916 -136 SER 158 LYS 161 -0.37885 -137 THR 159 LYS 161 -1.27570 -138 THR 159 GLN 162 -0.35704 -139 ARG 160 GLN 162 -0.57918 -140 LYS 161 VAL 163 -1.33950 -141 LYS 161 GLU 164 -0.49585 -142 GLN 162 GLU 164 -0.96033 -143 GLN 162 GLU 165 -0.39229 -144 VAL 163 GLU 165 -1.23490 -145 VAL 163 ALA 166 -0.43036 -146 GLU 164 ALA 166 -1.17176 -147 ALA 166 ASP 168 -0.88663 -148 ALA 166 LYS 169 -0.43553 -149 GLY 167 LYS 169 -0.67270 -150 PRO 171 ASP 173 -1.31086 -151 PRO 171 ASP 174 -0.67749 -152 ALA 172 ASP 174 -1.37664 -153 ALA 172 LYS 175 -0.49588 -154 ASP 173 LYS 175 -0.87489 -155 ASP 174 THR 176 -0.83412 -156 ASP 174 ALA 177 -0.33127 -157 LYS 175 ALA 177 -0.90089 -158 LYS 175 ILE 178 -0.41096 -159 THR 176 ILE 178 -0.95433 -160 THR 176 GLU 179 -0.37906 -161 ALA 177 GLU 179 -1.01369 -162 ALA 177 SER 180 -0.52217 -163 ILE 178 SER 180 -1.39089 -164 ILE 178 ALA 181 -0.62133 -165 GLU 179 ALA 181 -1.14964 -166 GLU 179 LEU 182 -0.45556 -167 SER 180 LEU 182 -1.02602 -168 SER 180 THR 183 -0.42170 -169 ALA 181 THR 183 -1.07823 -170 ALA 181 ALA 184 -0.49561 -171 LEU 182 ALA 184 -1.19405 -172 LEU 182 LEU 185 -0.50984 -173 THR 183 LEU 185 -1.15978 -174 THR 183 GLU 186 -0.45915 -175 ALA 184 GLU 186 -1.19673 -176 ALA 184 THR 187 -0.65375 -177 LEU 185 THR 187 -1.48219 -178 LEU 185 ALA 188 -0.63407 -179 GLU 186 ALA 188 -1.17092 -180 GLU 186 LEU 189 -0.36817 -181 THR 187 LEU 189 -1.01365 -182 ALA 188 LYS 190 -0.65551 -183 ASP 193 ALA 195 -1.01136 -184 ASP 193 ALA 196 -0.39498 -185 LYS 194 ALA 196 -1.15805 -186 LYS 194 ILE 197 -0.59910 -187 ALA 195 ILE 197 -1.32372 -188 ALA 195 GLU 198 -0.82862 -189 ALA 196 GLU 198 -1.44290 -190 ALA 196 ALA 199 -0.56050 -191 ILE 197 ALA 199 -1.00126 -192 ILE 197 LYS 200 -0.52018 -193 GLU 198 LYS 200 -1.18275 -194 GLU 198 MET 201 -0.38438 -195 ALA 199 MET 201 -0.83182 -196 ALA 199 GLN 202 -0.38084 -197 LYS 200 GLN 202 -1.47718 -198 LYS 200 GLU 203 -0.53612 -199 MET 201 GLU 203 -1.23856 -200 MET 201 LEU 204 -0.60411 -201 GLN 202 LEU 204 -1.67089 -202 GLN 202 ALA 205 -0.86756 -203 GLU 203 ALA 205 -1.45322 -204 GLU 203 GLN 206 -0.38787 -205 LEU 204 GLN 206 -0.88321 -206 LEU 204 VAL 207 -0.32549 -207 ALA 205 VAL 207 -0.60158 -208 SER 208 LYS 210 -1.03453 -209 SER 208 LEU 211 -0.46139 -210 GLN 209 LEU 211 -1.00699 -211 GLN 209 MET 212 -0.41146 -212 LYS 210 MET 212 -1.20136 -213 LYS 210 GLU 213 -0.52615 -214 LEU 211 GLU 213 -1.39144 -215 LEU 211 ILE 214 -0.82520 -216 MET 212 ILE 214 -1.49096 -217 MET 212 ALA 215 -0.59739 -218 GLU 213 ALA 215 -0.91961 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.39725 - 2 VAL 7 ASN 28 -0.53624 - 3 PRO 9 LYS 27 -0.38156 - 4 LEU 10 ALA 26 -0.40649 - 5 LEU 10 GLY 56 -0.31114 - 6 SER 11 ILE 25 -0.67427 - 7 SER 11 GLN 55 -0.89381 - 8 LEU 12 THR 23 -0.47278 - 9 LEU 12 LEU 54 -0.68971 - 10 GLY 13 THR 22 -0.48427 - 11 GLY 13 VAL 53 -0.56082 - 12 ILE 14 MET 21 -0.44841 - 13 GLU 15 VAL 20 -0.82894 - 14 THR 16 GLY 18 -1.02754 - 15 GLY 19 ARG 60 -0.61165 - 16 VAL 20 LYS 59 -0.42168 - 17 PRO 32 ILE 91 -0.34863 - 18 THR 33 ASP 90 -0.49168 - 19 LYS 34 PHE 89 -0.48669 - 20 HIS 35 THR 88 -0.45188 - 21 SER 36 VAL 87 -0.37106 - 22 PHE 39 ARG 219 -0.67788 - 23 SER 40 LEU 220 -0.38236 - 24 GLU 43 ASN 45 -0.80125 - 25 GLU 43 PRO 79 -0.55492 - 26 SER 47 GLY 74 -0.33710 - 27 ALA 48 LEU 72 -0.50588 - 28 VAL 49 THR 223 -0.74977 - 29 SER 50 PHE 70 -0.85491 - 30 ILE 51 GLN 69 -1.00975 - 31 HIS 52 GLY 68 -0.55610 - 32 VAL 53 SER 66 -0.79831 - 33 LEU 54 LYS 65 -0.52270 - 34 GLN 55 ASN 64 -0.30355 - 35 ARG 60 ALA 62 -0.90346 - 36 ALA 61 ASP 63 -0.97822 - 37 ILE 85 ALA 101 -0.36169 - 38 PHE 89 HIS 98 -0.39465 - 39 ASP 90 LEU 97 -0.59432 - 40 ILE 91 ILE 96 -0.46210 - 41 ASP 92 ASP 94 -0.83815 - 42 GLY 95 LYS 115 -0.31112 - 43 ILE 96 ILE 114 -0.36090 - 44 LEU 97 THR 113 -0.60569 - 45 HIS 98 ILE 112 -0.62243 - 46 VAL 99 LYS 111 -0.52090 - 47 SER 100 GLN 110 -0.56777 - 48 ALA 101 LYS 108 -0.30252 - 49 LYS 102 GLY 107 -0.43273 - 50 ASP 103 ASN 105 -0.80434 - 51 LYS 115 SER 117 -0.90400 - 52 LEU 120 GLU 124 -0.46659 - 53 ASN 121 ASP 123 -1.02685 - 54 ASN 121 GLU 124 -0.67128 - 55 GLU 122 GLU 124 -1.68318 - 56 GLU 122 ILE 125 -0.63969 - 57 ASP 123 ILE 125 -1.15729 - 58 ASP 123 GLN 126 -0.56909 - 59 GLU 124 GLN 126 -1.51281 - 60 GLU 124 LYS 127 -0.67198 - 61 ILE 125 LYS 127 -1.43373 - 62 ILE 125 MET 128 -0.36662 - 63 GLN 126 MET 128 -1.16618 - 64 GLN 126 VAL 129 -0.61195 - 65 LYS 127 VAL 129 -1.39930 - 66 LYS 127 ARG 130 -0.48247 - 67 MET 128 ARG 130 -0.79136 - 68 MET 128 ASP 131 -0.45862 - 69 VAL 129 ASP 131 -1.12866 - 70 VAL 129 ALA 132 -0.30639 - 71 ARG 130 ALA 132 -0.58219 - 72 ASP 131 GLU 133 -1.23928 - 73 ASP 131 ALA 134 -0.41925 - 74 ALA 132 ALA 134 -0.86148 - 75 ALA 132 ASN 135 -0.56437 - 76 GLU 133 ASN 135 -1.49524 - 77 ASN 135 GLU 137 -1.25606 - 78 ASN 135 ALA 138 -0.51404 - 79 ALA 136 ALA 138 -1.02608 - 80 ALA 136 ASP 139 -0.48286 - 81 GLU 137 ASP 139 -1.63765 - 82 GLU 137 ARG 140 -0.53715 - 83 ALA 138 ARG 140 -1.09776 - 84 ALA 138 LYS 141 -0.59184 - 85 ASP 139 LYS 141 -1.31237 - 86 ASP 139 PHE 142 -0.44388 - 87 ARG 140 PHE 142 -0.79011 - 88 ARG 140 GLU 143 -0.52536 - 89 LYS 141 GLU 143 -1.52300 - 90 LYS 141 GLU 144 -0.41766 - 91 PHE 142 GLU 144 -0.83661 - 92 PHE 142 LEU 145 -0.36520 - 93 GLU 143 LEU 145 -1.55386 - 94 GLU 143 VAL 146 -0.41950 - 95 GLU 144 VAL 146 -0.75385 - 96 GLU 144 GLN 147 -0.36959 - 97 LEU 145 GLN 147 -1.14414 - 98 LEU 145 THR 148 -0.41382 - 99 VAL 146 THR 148 -0.76679 -100 VAL 146 ARG 149 -0.45238 -101 GLN 147 ARG 149 -1.16024 -102 GLN 147 ASN 150 -0.39395 -103 THR 148 ASN 150 -0.82711 -104 THR 148 GLN 151 -0.30118 -105 ARG 149 GLN 151 -1.39519 -106 ARG 149 GLY 152 -0.46424 -107 ASN 150 GLY 152 -1.04967 -108 ASN 150 ASP 153 -0.35679 -109 GLN 151 ASP 153 -1.08616 -110 GLN 151 HIS 154 -0.56463 -111 GLY 152 HIS 154 -1.70005 -112 GLY 152 LEU 155 -0.80920 -113 ASP 153 LEU 155 -1.41467 -114 ASP 153 LEU 156 -0.65775 -115 HIS 154 LEU 156 -1.19700 -116 HIS 154 HIS 157 -0.62264 -117 LEU 155 HIS 157 -1.09336 -118 LEU 155 SER 158 -0.51352 -119 LEU 156 SER 158 -0.92912 -120 LEU 156 THR 159 -0.50084 -121 HIS 157 THR 159 -0.94331 -122 SER 158 ARG 160 -0.54916 -123 SER 158 LYS 161 -0.37885 -124 THR 159 LYS 161 -1.27570 -125 THR 159 GLN 162 -0.35704 -126 ARG 160 GLN 162 -0.57918 -127 LYS 161 VAL 163 -1.33950 -128 LYS 161 GLU 164 -0.49585 -129 GLN 162 GLU 164 -0.96033 -130 GLN 162 GLU 165 -0.39229 -131 VAL 163 GLU 165 -1.23490 -132 VAL 163 ALA 166 -0.43036 -133 GLU 164 ALA 166 -1.17176 -134 ALA 166 ASP 168 -0.88663 -135 ALA 166 LYS 169 -0.43553 -136 GLY 167 LYS 169 -0.67270 -137 PRO 171 ASP 173 -1.31086 -138 PRO 171 ASP 174 -0.67749 -139 ALA 172 ASP 174 -1.37664 -140 ALA 172 LYS 175 -0.49588 -141 ASP 173 LYS 175 -0.87489 -142 ASP 174 THR 176 -0.83412 -143 ASP 174 ALA 177 -0.33127 -144 LYS 175 ALA 177 -0.90089 -145 LYS 175 ILE 178 -0.41096 -146 THR 176 ILE 178 -0.95433 -147 THR 176 GLU 179 -0.37906 -148 ALA 177 GLU 179 -1.01369 -149 ALA 177 SER 180 -0.52217 -150 ILE 178 SER 180 -1.39089 -151 ILE 178 ALA 181 -0.62133 -152 GLU 179 ALA 181 -1.14964 -153 GLU 179 LEU 182 -0.45556 -154 SER 180 LEU 182 -1.02602 -155 SER 180 THR 183 -0.42170 -156 ALA 181 THR 183 -1.07823 -157 ALA 181 ALA 184 -0.49561 -158 LEU 182 ALA 184 -1.19405 -159 LEU 182 LEU 185 -0.50984 -160 THR 183 LEU 185 -1.15978 -161 THR 183 GLU 186 -0.45915 -162 ALA 184 GLU 186 -1.19673 -163 ALA 184 THR 187 -0.65375 -164 LEU 185 THR 187 -1.48219 -165 LEU 185 ALA 188 -0.63407 -166 GLU 186 ALA 188 -1.17092 -167 GLU 186 LEU 189 -0.36817 -168 THR 187 LEU 189 -1.01365 -169 ALA 188 LYS 190 -0.65551 -170 ASP 193 ALA 195 -1.01136 -171 ASP 193 ALA 196 -0.39498 -172 LYS 194 ALA 196 -1.15805 -173 LYS 194 ILE 197 -0.59910 -174 ALA 195 ILE 197 -1.32372 -175 ALA 195 GLU 198 -0.82862 -176 ALA 196 GLU 198 -1.44290 -177 ALA 196 ALA 199 -0.56050 -178 ILE 197 ALA 199 -1.00126 -179 ILE 197 LYS 200 -0.52018 -180 GLU 198 LYS 200 -1.18275 -181 GLU 198 MET 201 -0.38438 -182 ALA 199 MET 201 -0.83182 -183 ALA 199 GLN 202 -0.38084 -184 LYS 200 GLN 202 -1.47718 -185 LYS 200 GLU 203 -0.53612 -186 MET 201 GLU 203 -1.23856 -187 MET 201 LEU 204 -0.60411 -188 GLN 202 LEU 204 -1.67089 -189 GLN 202 ALA 205 -0.86756 -190 GLU 203 ALA 205 -1.45322 -191 GLU 203 GLN 206 -0.38787 -192 LEU 204 GLN 206 -0.88321 -193 LEU 204 VAL 207 -0.32549 -194 ALA 205 VAL 207 -0.60158 -195 SER 208 LYS 210 -1.03453 -196 SER 208 LEU 211 -0.46139 -197 GLN 209 LEU 211 -1.00699 -198 GLN 209 MET 212 -0.41146 -199 LYS 210 MET 212 -1.20136 -200 LYS 210 GLU 213 -0.52615 -201 LEU 211 GLU 213 -1.39144 -202 LEU 211 ILE 214 -0.82520 -203 MET 212 ILE 214 -1.49096 -204 MET 212 ALA 215 -0.59739 -205 GLU 213 ALA 215 -0.91961 -Helix 1 121 133 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 134 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.379515782053876 1 - roznica 0.379310012191660 1 - roznica 0.379098169381504 1 - roznica 0.378880553304588 1 - roznica 0.378657463192870 1 - roznica 0.378429197015385 1 - roznica 0.378196050753959 1 - roznica 0.377958317782856 1 - roznica 0.377716288324010 1 - roznica 0.377470248988474 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 ARG 80 - 86 THR 41 LEU 220 - 87 THR 41 LEU 221 - 88 ALA 42 ARG 80 - 89 GLU 43 ASN 45 - 90 GLU 43 PRO 79 - 91 ASP 44 GLN 46 - 92 ASP 44 PRO 77 - 93 ASP 44 ALA 78 - 94 ASP 44 PRO 79 - 95 ASN 45 SER 47 - 96 ASN 45 PRO 77 - 97 GLN 46 ALA 48 - 98 SER 47 ASP 73 - 99 SER 47 GLY 74 -100 ALA 48 ASN 71 -101 ALA 48 LEU 72 -102 ALA 48 ASP 73 -103 ALA 48 THR 223 -104 VAL 49 PHE 70 -105 VAL 49 ASN 71 -106 VAL 49 LEU 222 -107 VAL 49 THR 223 -108 SER 50 GLN 69 -109 SER 50 PHE 70 -110 SER 50 ASN 71 -111 ILE 51 GLY 68 -112 ILE 51 GLN 69 -113 ILE 51 PHE 70 -114 HIS 52 SER 66 -115 HIS 52 LEU 67 -116 HIS 52 GLY 68 -117 HIS 52 GLN 69 -118 VAL 53 LYS 65 -119 VAL 53 SER 66 -120 VAL 53 LEU 67 -121 LEU 54 ASN 64 -122 LEU 54 LYS 65 -123 LEU 54 SER 66 -124 GLN 55 ASN 64 -125 GLY 56 ARG 58 -126 GLU 57 LYS 59 -127 ARG 58 ARG 60 -128 LYS 59 ALA 61 -129 ARG 60 ALA 62 -130 ARG 60 ASP 63 -131 ALA 61 ASP 63 -132 ALA 62 ASN 64 -133 LYS 65 LEU 67 -134 SER 66 GLY 68 -135 ILE 75 PRO 77 -136 ALA 78 ARG 80 -137 PRO 79 GLY 81 -138 ARG 80 MET 82 -139 GLY 81 PRO 83 -140 ILE 85 ALA 101 -141 ILE 85 LYS 102 -142 GLU 86 SER 100 -143 GLU 86 ALA 101 -144 VAL 87 VAL 99 -145 VAL 87 SER 100 -146 THR 88 HIS 98 -147 THR 88 VAL 99 -148 PHE 89 LEU 97 -149 PHE 89 HIS 98 -150 ASP 90 ILE 96 -151 ASP 90 LEU 97 -152 ILE 91 ALA 93 -153 ILE 91 ASP 94 -154 ILE 91 GLY 95 -155 ILE 91 ILE 96 -156 ILE 91 LEU 97 -157 ASP 92 ASP 94 -158 ASP 92 GLY 95 -159 ALA 93 GLY 95 -160 GLY 95 LYS 115 -161 ILE 96 THR 113 -162 ILE 96 ILE 114 -163 ILE 96 LYS 115 -164 LEU 97 ILE 112 -165 LEU 97 THR 113 -166 HIS 98 LYS 111 -167 HIS 98 ILE 112 -168 HIS 98 THR 113 -169 VAL 99 GLN 110 -170 VAL 99 LYS 111 -171 SER 100 GLU 109 -172 SER 100 GLN 110 -173 ALA 101 LYS 108 -174 ALA 101 GLU 109 -175 LYS 102 LYS 104 -176 LYS 102 SER 106 -177 LYS 102 GLY 107 -178 LYS 102 LYS 108 -179 ASP 103 ASN 105 -180 ASP 103 SER 106 -181 LYS 104 SER 106 -182 ASN 105 GLY 107 -183 ILE 114 ALA 116 -184 LYS 115 SER 117 -185 ALA 116 SER 118 -186 LEU 120 GLU 122 -187 LEU 120 ASP 123 -188 LEU 120 GLU 124 -189 ASN 121 ASP 123 -190 ASN 121 GLU 124 -191 ASN 121 ILE 125 -192 GLU 122 GLU 124 -193 GLU 122 ILE 125 -194 GLU 122 GLN 126 -195 ASP 123 ILE 125 -196 ASP 123 GLN 126 -197 ASP 123 LYS 127 -198 GLU 124 GLN 126 -199 GLU 124 LYS 127 -200 ILE 125 LYS 127 -201 ILE 125 MET 128 -202 GLN 126 MET 128 -203 GLN 126 VAL 129 -204 GLN 126 ARG 130 -205 LYS 127 VAL 129 -206 LYS 127 ARG 130 -207 LYS 127 ASP 131 -208 MET 128 ARG 130 -209 MET 128 ASP 131 -210 MET 128 ALA 132 -211 VAL 129 ASP 131 -212 VAL 129 ALA 132 -213 ARG 130 ALA 132 -214 ARG 130 GLU 133 -215 ASP 131 GLU 133 -216 ASP 131 ALA 134 -217 ASP 131 ASN 135 -218 ALA 132 ALA 134 -219 ALA 132 ASN 135 -220 GLU 133 ASN 135 -221 ALA 134 ALA 136 -222 ASN 135 GLU 137 -223 ASN 135 ALA 138 -224 ALA 136 ALA 138 -225 ALA 136 ASP 139 -226 GLU 137 ASP 139 -227 GLU 137 ARG 140 -228 GLU 137 LYS 141 -229 ALA 138 ARG 140 -230 ALA 138 LYS 141 -231 ALA 138 PHE 142 -232 ASP 139 LYS 141 -233 ASP 139 PHE 142 -234 ASP 139 GLU 143 -235 ARG 140 PHE 142 -236 ARG 140 GLU 143 -237 ARG 140 GLU 144 -238 LYS 141 GLU 143 -239 LYS 141 GLU 144 -240 PHE 142 GLU 144 -241 PHE 142 LEU 145 -242 GLU 143 LEU 145 -243 GLU 143 VAL 146 -244 GLU 144 VAL 146 -245 GLU 144 GLN 147 -246 LEU 145 GLN 147 -247 LEU 145 THR 148 -248 LEU 145 ARG 149 -249 VAL 146 THR 148 -250 VAL 146 ARG 149 -251 VAL 146 ASN 150 -252 GLN 147 ARG 149 -253 GLN 147 ASN 150 -254 THR 148 ASN 150 -255 THR 148 GLN 151 -256 ARG 149 GLN 151 -257 ARG 149 GLY 152 -258 ASN 150 GLY 152 -259 ASN 150 ASP 153 -260 GLN 151 ASP 153 -261 GLN 151 HIS 154 -262 GLN 151 LEU 155 -263 GLY 152 HIS 154 -264 GLY 152 LEU 155 -265 GLY 152 LEU 156 -266 ASP 153 LEU 155 -267 ASP 153 LEU 156 -268 ASP 153 HIS 157 -269 HIS 154 LEU 156 -270 HIS 154 HIS 157 -271 HIS 154 SER 158 -272 LEU 155 HIS 157 -273 LEU 155 SER 158 -274 LEU 155 THR 159 -275 LEU 156 SER 158 -276 LEU 156 THR 159 -277 HIS 157 THR 159 -278 HIS 157 ARG 160 -279 SER 158 ARG 160 -280 SER 158 LYS 161 -281 SER 158 GLN 162 -282 THR 159 LYS 161 -283 THR 159 GLN 162 -284 ARG 160 GLN 162 -285 ARG 160 VAL 163 -286 LYS 161 VAL 163 -287 LYS 161 GLU 164 -288 GLN 162 GLU 164 -289 GLN 162 GLU 165 -290 VAL 163 GLU 165 -291 VAL 163 ALA 166 -292 GLU 164 ALA 166 -293 GLU 165 GLY 167 -294 ALA 166 ASP 168 -295 ALA 166 LYS 169 -296 GLY 167 LYS 169 -297 ASP 168 LEU 170 -298 LEU 170 ALA 172 -299 LEU 170 ASP 173 -300 LEU 170 ASP 174 -301 PRO 171 ASP 173 -302 PRO 171 ASP 174 -303 PRO 171 LYS 175 -304 ALA 172 ASP 174 -305 ALA 172 LYS 175 -306 ASP 173 LYS 175 -307 ASP 173 THR 176 -308 ASP 174 THR 176 -309 ASP 174 ALA 177 -310 LYS 175 ALA 177 -311 LYS 175 ILE 178 -312 THR 176 ILE 178 -313 THR 176 GLU 179 -314 ALA 177 GLU 179 -315 ALA 177 SER 180 -316 ALA 177 ALA 181 -317 ILE 178 SER 180 -318 ILE 178 ALA 181 -319 ILE 178 LEU 182 -320 GLU 179 ALA 181 -321 GLU 179 LEU 182 -322 SER 180 LEU 182 -323 SER 180 THR 183 -324 ALA 181 THR 183 -325 ALA 181 ALA 184 -326 ALA 181 LEU 185 -327 LEU 182 ALA 184 -328 LEU 182 LEU 185 -329 THR 183 LEU 185 -330 THR 183 GLU 186 -331 THR 183 THR 187 -332 ALA 184 GLU 186 -333 ALA 184 THR 187 -334 ALA 184 ALA 188 -335 LEU 185 THR 187 -336 LEU 185 ALA 188 -337 GLU 186 ALA 188 -338 GLU 186 LEU 189 -339 THR 187 LEU 189 -340 THR 187 LYS 190 -341 ALA 188 LYS 190 -342 LEU 189 GLY 191 -343 GLY 191 ASP 193 -344 GLU 192 LYS 194 -345 ASP 193 ALA 195 -346 ASP 193 ALA 196 -347 LYS 194 ALA 196 -348 LYS 194 ILE 197 -349 LYS 194 GLU 198 -350 ALA 195 ILE 197 -351 ALA 195 GLU 198 -352 ALA 195 ALA 199 -353 ALA 196 GLU 198 -354 ALA 196 ALA 199 -355 ALA 196 LYS 200 -356 ILE 197 ALA 199 -357 ILE 197 LYS 200 -358 ILE 197 MET 201 -359 GLU 198 LYS 200 -360 GLU 198 MET 201 -361 ALA 199 MET 201 -362 ALA 199 GLN 202 -363 LYS 200 GLN 202 -364 LYS 200 GLU 203 -365 MET 201 GLU 203 -366 MET 201 LEU 204 -367 MET 201 ALA 205 -368 GLN 202 LEU 204 -369 GLN 202 ALA 205 -370 GLN 202 GLN 206 -371 GLU 203 ALA 205 -372 GLU 203 GLN 206 -373 LEU 204 GLN 206 -374 LEU 204 VAL 207 -375 ALA 205 VAL 207 -376 GLN 206 SER 208 -377 VAL 207 GLN 209 -378 SER 208 LYS 210 -379 SER 208 LEU 211 -380 GLN 209 LEU 211 -381 GLN 209 MET 212 -382 LYS 210 MET 212 -383 LYS 210 GLU 213 -384 LYS 210 ILE 214 -385 LEU 211 GLU 213 -386 LEU 211 ILE 214 -387 LEU 211 ALA 215 -388 MET 212 ILE 214 -389 MET 212 ALA 215 -390 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.584501646779 - VDW energy between peptide-group centers: -390.487969953692 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.39547 - 2 VAL 7 ASN 28 -0.53170 - 3 VAL 7 THR 29 -0.52781 - 4 PRO 9 LYS 27 -0.38239 - 5 LEU 10 ALA 26 -0.40909 - 6 LEU 10 GLN 55 -0.50130 - 7 LEU 10 GLY 56 -0.30966 - 8 SER 11 ILE 25 -0.66939 - 9 SER 11 GLN 55 -0.89975 - 10 LEU 12 THR 23 -0.47366 - 11 LEU 12 LEU 24 -0.37367 - 12 LEU 12 LEU 54 -0.69549 - 13 GLY 13 MET 21 -0.37682 - 14 GLY 13 THR 22 -0.47885 - 15 GLY 13 VAL 53 -0.56200 - 16 ILE 14 MET 21 -0.44392 - 17 GLU 15 GLY 19 -0.39622 - 18 GLU 15 VAL 20 -0.82833 - 19 THR 16 GLY 18 -1.02106 - 20 GLY 19 ARG 60 -0.61331 - 21 VAL 20 LYS 59 -0.42023 - 22 VAL 20 ARG 60 -0.54727 - 23 PRO 32 ILE 91 -0.35063 - 24 THR 33 ASP 90 -0.49447 - 25 LYS 34 THR 88 -0.30081 - 26 LYS 34 PHE 89 -0.48855 - 27 HIS 35 THR 88 -0.45303 - 28 SER 36 VAL 87 -0.36962 - 29 PHE 39 ARG 219 -0.67363 - 30 SER 40 LEU 220 -0.38163 - 31 THR 41 LEU 220 -0.35321 - 32 GLU 43 ASN 45 -0.80786 - 33 GLU 43 PRO 79 -0.54050 - 34 SER 47 ASP 73 -0.33865 - 35 SER 47 GLY 74 -0.33808 - 36 ALA 48 LEU 72 -0.50172 - 37 VAL 49 THR 223 -0.75285 - 38 SER 50 PHE 70 -0.85676 - 39 ILE 51 GLN 69 -1.00553 - 40 HIS 52 GLY 68 -0.55283 - 41 VAL 53 SER 66 -0.78992 - 42 LEU 54 ASN 64 -0.32538 - 43 LEU 54 LYS 65 -0.52196 - 44 GLN 55 ASN 64 -0.30456 - 45 ARG 60 ALA 62 -0.90492 - 46 ALA 61 ASP 63 -0.99099 - 47 ILE 85 ALA 101 -0.36375 - 48 GLU 86 ALA 101 -0.32276 - 49 PHE 89 HIS 98 -0.39437 - 50 ASP 90 LEU 97 -0.59320 - 51 ILE 91 GLY 95 -0.44135 - 52 ILE 91 ILE 96 -0.46247 - 53 ASP 92 ASP 94 -0.83621 - 54 GLY 95 LYS 115 -0.31629 - 55 ILE 96 ILE 114 -0.36165 - 56 LEU 97 THR 113 -0.60534 - 57 HIS 98 ILE 112 -0.62678 - 58 VAL 99 LYS 111 -0.52268 - 59 SER 100 GLU 109 -0.34265 - 60 SER 100 GLN 110 -0.56308 - 61 LYS 102 GLY 107 -0.42745 - 62 ASP 103 ASN 105 -0.79545 - 63 LYS 115 SER 117 -0.89694 - 64 LEU 120 GLU 124 -0.46598 - 65 ASN 121 ASP 123 -1.02874 - 66 ASN 121 GLU 124 -0.65224 - 67 GLU 122 GLU 124 -1.61387 - 68 GLU 122 ILE 125 -0.63569 - 69 ASP 123 ILE 125 -1.17906 - 70 ASP 123 GLN 126 -0.57541 - 71 GLU 124 GLN 126 -1.52908 - 72 GLU 124 LYS 127 -0.66917 - 73 ILE 125 LYS 127 -1.39746 - 74 ILE 125 MET 128 -0.36393 - 75 GLN 126 MET 128 -1.15357 - 76 GLN 126 VAL 129 -0.60796 - 77 LYS 127 VAL 129 -1.42286 - 78 LYS 127 ARG 130 -0.48887 - 79 MET 128 ARG 130 -0.80062 - 80 MET 128 ASP 131 -0.45840 - 81 VAL 129 ASP 131 -1.11885 - 82 VAL 129 ALA 132 -0.30637 - 83 ARG 130 ALA 132 -0.58610 - 84 ASP 131 GLU 133 -1.27215 - 85 ASP 131 ALA 134 -0.42506 - 86 ALA 132 ALA 134 -0.86926 - 87 ALA 132 ASN 135 -0.55361 - 88 GLU 133 ASN 135 -1.44376 - 89 ASN 135 GLU 137 -1.27991 - 90 ASN 135 ALA 138 -0.52283 - 91 ALA 136 ALA 138 -1.03313 - 92 ALA 136 ASP 139 -0.47989 - 93 GLU 137 ASP 139 -1.57835 - 94 GLU 137 ARG 140 -0.52759 - 95 ALA 138 ARG 140 -1.10538 - 96 ALA 138 LYS 141 -0.59351 - 97 ASP 139 LYS 141 -1.32289 - 98 ASP 139 PHE 142 -0.45206 - 99 ARG 140 PHE 142 -0.80290 -100 ARG 140 GLU 143 -0.53082 -101 LYS 141 GLU 143 -1.54113 -102 LYS 141 GLU 144 -0.41765 -103 PHE 142 GLU 144 -0.83263 -104 PHE 142 LEU 145 -0.36147 -105 GLU 143 LEU 145 -1.52964 -106 GLU 143 VAL 146 -0.41528 -107 GLU 144 VAL 146 -0.75274 -108 GLU 144 GLN 147 -0.36906 -109 LEU 145 GLN 147 -1.14175 -110 LEU 145 THR 148 -0.41575 -111 VAL 146 THR 148 -0.76440 -112 VAL 146 ARG 149 -0.45307 -113 GLN 147 ARG 149 -1.16154 -114 GLN 147 ASN 150 -0.39418 -115 THR 148 ASN 150 -0.82343 -116 THR 148 GLN 151 -0.30087 -117 ARG 149 GLN 151 -1.38355 -118 ARG 149 GLY 152 -0.46067 -119 ASN 150 GLY 152 -1.04324 -120 ASN 150 ASP 153 -0.35862 -121 GLN 151 ASP 153 -1.09321 -122 GLN 151 HIS 154 -0.56801 -123 GLY 152 HIS 154 -1.70882 -124 GLY 152 LEU 155 -0.81054 -125 ASP 153 LEU 155 -1.40620 -126 ASP 153 LEU 156 -0.65836 -127 HIS 154 LEU 156 -1.20066 -128 HIS 154 HIS 157 -0.62396 -129 LEU 155 HIS 157 -1.09610 -130 LEU 155 SER 158 -0.51269 -131 LEU 156 SER 158 -0.92296 -132 LEU 156 THR 159 -0.49390 -133 HIS 157 THR 159 -0.93524 -134 SER 158 ARG 160 -0.55519 -135 SER 158 LYS 161 -0.38457 -136 THR 159 LYS 161 -1.29091 -137 THR 159 GLN 162 -0.35923 -138 ARG 160 GLN 162 -0.57926 -139 LYS 161 VAL 163 -1.30270 -140 LYS 161 GLU 164 -0.49390 -141 GLN 162 GLU 164 -0.97740 -142 GLN 162 GLU 165 -0.39862 -143 VAL 163 GLU 165 -1.25186 -144 VAL 163 ALA 166 -0.43359 -145 GLU 164 ALA 166 -1.16699 -146 ALA 166 ASP 168 -0.88201 -147 ALA 166 LYS 169 -0.43317 -148 GLY 167 LYS 169 -0.67274 -149 PRO 171 ASP 173 -1.30742 -150 PRO 171 ASP 174 -0.68030 -151 ALA 172 ASP 174 -1.37894 -152 ALA 172 LYS 175 -0.49809 -153 ASP 173 LYS 175 -0.87501 -154 ASP 174 THR 176 -0.82966 -155 ASP 174 ALA 177 -0.33244 -156 LYS 175 ALA 177 -0.90598 -157 LYS 175 ILE 178 -0.41212 -158 THR 176 ILE 178 -0.95763 -159 THR 176 GLU 179 -0.37738 -160 ALA 177 GLU 179 -1.00580 -161 ALA 177 SER 180 -0.51338 -162 ILE 178 SER 180 -1.38055 -163 ILE 178 ALA 181 -0.61644 -164 GLU 179 ALA 181 -1.15532 -165 GLU 179 LEU 182 -0.45690 -166 SER 180 LEU 182 -1.02918 -167 SER 180 THR 183 -0.42306 -168 ALA 181 THR 183 -1.08113 -169 ALA 181 ALA 184 -0.49695 -170 LEU 182 ALA 184 -1.18812 -171 LEU 182 LEU 185 -0.51247 -172 THR 183 LEU 185 -1.16938 -173 THR 183 GLU 186 -0.46180 -174 ALA 184 GLU 186 -1.19283 -175 ALA 184 THR 187 -0.65909 -176 LEU 185 THR 187 -1.48546 -177 LEU 185 ALA 188 -0.63635 -178 GLU 186 ALA 188 -1.17532 -179 GLU 186 LEU 189 -0.37042 -180 THR 187 LEU 189 -1.01601 -181 ALA 188 LYS 190 -0.65388 -182 ASP 193 ALA 195 -1.00239 -183 ASP 193 ALA 196 -0.39433 -184 LYS 194 ALA 196 -1.17458 -185 LYS 194 ILE 197 -0.60182 -186 ALA 195 ILE 197 -1.31519 -187 ALA 195 GLU 198 -0.82670 -188 ALA 196 GLU 198 -1.45451 -189 ALA 196 ALA 199 -0.56286 -190 ILE 197 ALA 199 -0.99909 -191 ILE 197 LYS 200 -0.52460 -192 GLU 198 LYS 200 -1.20337 -193 GLU 198 MET 201 -0.38710 -194 ALA 199 MET 201 -0.83160 -195 ALA 199 GLN 202 -0.38159 -196 LYS 200 GLN 202 -1.46530 -197 LYS 200 GLU 203 -0.53233 -198 MET 201 GLU 203 -1.23778 -199 MET 201 LEU 204 -0.60243 -200 GLN 202 LEU 204 -1.66907 -201 GLN 202 ALA 205 -0.86636 -202 GLU 203 ALA 205 -1.46405 -203 GLU 203 GLN 206 -0.38676 -204 LEU 204 GLN 206 -0.88450 -205 LEU 204 VAL 207 -0.32464 -206 ALA 205 VAL 207 -0.59759 -207 SER 208 LYS 210 -1.04279 -208 SER 208 LEU 211 -0.46553 -209 GLN 209 LEU 211 -1.00954 -210 GLN 209 MET 212 -0.41301 -211 LYS 210 MET 212 -1.18934 -212 LYS 210 GLU 213 -0.52246 -213 LEU 211 GLU 213 -1.38207 -214 LEU 211 ILE 214 -0.82722 -215 MET 212 ILE 214 -1.49306 -216 MET 212 ALA 215 -0.60008 -217 GLU 213 ALA 215 -0.92286 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.39547 - 2 VAL 7 ASN 28 -0.53170 - 3 PRO 9 LYS 27 -0.38239 - 4 LEU 10 ALA 26 -0.40909 - 5 LEU 10 GLY 56 -0.30966 - 6 SER 11 ILE 25 -0.66939 - 7 SER 11 GLN 55 -0.89975 - 8 LEU 12 THR 23 -0.47366 - 9 LEU 12 LEU 54 -0.69549 - 10 GLY 13 THR 22 -0.47885 - 11 GLY 13 VAL 53 -0.56200 - 12 ILE 14 MET 21 -0.44392 - 13 GLU 15 VAL 20 -0.82833 - 14 THR 16 GLY 18 -1.02106 - 15 GLY 19 ARG 60 -0.61331 - 16 VAL 20 LYS 59 -0.42023 - 17 PRO 32 ILE 91 -0.35063 - 18 THR 33 ASP 90 -0.49447 - 19 LYS 34 PHE 89 -0.48855 - 20 HIS 35 THR 88 -0.45303 - 21 SER 36 VAL 87 -0.36962 - 22 PHE 39 ARG 219 -0.67363 - 23 SER 40 LEU 220 -0.38163 - 24 GLU 43 ASN 45 -0.80786 - 25 GLU 43 PRO 79 -0.54050 - 26 SER 47 ASP 73 -0.33865 - 27 ALA 48 LEU 72 -0.50172 - 28 VAL 49 THR 223 -0.75285 - 29 SER 50 PHE 70 -0.85676 - 30 ILE 51 GLN 69 -1.00553 - 31 HIS 52 GLY 68 -0.55283 - 32 VAL 53 SER 66 -0.78992 - 33 LEU 54 LYS 65 -0.52196 - 34 GLN 55 ASN 64 -0.30456 - 35 ARG 60 ALA 62 -0.90492 - 36 ALA 61 ASP 63 -0.99099 - 37 ILE 85 ALA 101 -0.36375 - 38 PHE 89 HIS 98 -0.39437 - 39 ASP 90 LEU 97 -0.59320 - 40 ILE 91 ILE 96 -0.46247 - 41 ASP 92 ASP 94 -0.83621 - 42 GLY 95 LYS 115 -0.31629 - 43 ILE 96 ILE 114 -0.36165 - 44 LEU 97 THR 113 -0.60534 - 45 HIS 98 ILE 112 -0.62678 - 46 VAL 99 LYS 111 -0.52268 - 47 SER 100 GLN 110 -0.56308 - 48 LYS 102 GLY 107 -0.42745 - 49 ASP 103 ASN 105 -0.79545 - 50 LYS 115 SER 117 -0.89694 - 51 LEU 120 GLU 124 -0.46598 - 52 ASN 121 ASP 123 -1.02874 - 53 ASN 121 GLU 124 -0.65224 - 54 GLU 122 GLU 124 -1.61387 - 55 GLU 122 ILE 125 -0.63569 - 56 ASP 123 ILE 125 -1.17906 - 57 ASP 123 GLN 126 -0.57541 - 58 GLU 124 GLN 126 -1.52908 - 59 GLU 124 LYS 127 -0.66917 - 60 ILE 125 LYS 127 -1.39746 - 61 ILE 125 MET 128 -0.36393 - 62 GLN 126 MET 128 -1.15357 - 63 GLN 126 VAL 129 -0.60796 - 64 LYS 127 VAL 129 -1.42286 - 65 LYS 127 ARG 130 -0.48887 - 66 MET 128 ARG 130 -0.80062 - 67 MET 128 ASP 131 -0.45840 - 68 VAL 129 ASP 131 -1.11885 - 69 VAL 129 ALA 132 -0.30637 - 70 ARG 130 ALA 132 -0.58610 - 71 ASP 131 GLU 133 -1.27215 - 72 ASP 131 ALA 134 -0.42506 - 73 ALA 132 ALA 134 -0.86926 - 74 ALA 132 ASN 135 -0.55361 - 75 GLU 133 ASN 135 -1.44376 - 76 ASN 135 GLU 137 -1.27991 - 77 ASN 135 ALA 138 -0.52283 - 78 ALA 136 ALA 138 -1.03313 - 79 ALA 136 ASP 139 -0.47989 - 80 GLU 137 ASP 139 -1.57835 - 81 GLU 137 ARG 140 -0.52759 - 82 ALA 138 ARG 140 -1.10538 - 83 ALA 138 LYS 141 -0.59351 - 84 ASP 139 LYS 141 -1.32289 - 85 ASP 139 PHE 142 -0.45206 - 86 ARG 140 PHE 142 -0.80290 - 87 ARG 140 GLU 143 -0.53082 - 88 LYS 141 GLU 143 -1.54113 - 89 LYS 141 GLU 144 -0.41765 - 90 PHE 142 GLU 144 -0.83263 - 91 PHE 142 LEU 145 -0.36147 - 92 GLU 143 LEU 145 -1.52964 - 93 GLU 143 VAL 146 -0.41528 - 94 GLU 144 VAL 146 -0.75274 - 95 GLU 144 GLN 147 -0.36906 - 96 LEU 145 GLN 147 -1.14175 - 97 LEU 145 THR 148 -0.41575 - 98 VAL 146 THR 148 -0.76440 - 99 VAL 146 ARG 149 -0.45307 -100 GLN 147 ARG 149 -1.16154 -101 GLN 147 ASN 150 -0.39418 -102 THR 148 ASN 150 -0.82343 -103 THR 148 GLN 151 -0.30087 -104 ARG 149 GLN 151 -1.38355 -105 ARG 149 GLY 152 -0.46067 -106 ASN 150 GLY 152 -1.04324 -107 ASN 150 ASP 153 -0.35862 -108 GLN 151 ASP 153 -1.09321 -109 GLN 151 HIS 154 -0.56801 -110 GLY 152 HIS 154 -1.70882 -111 GLY 152 LEU 155 -0.81054 -112 ASP 153 LEU 155 -1.40620 -113 ASP 153 LEU 156 -0.65836 -114 HIS 154 LEU 156 -1.20066 -115 HIS 154 HIS 157 -0.62396 -116 LEU 155 HIS 157 -1.09610 -117 LEU 155 SER 158 -0.51269 -118 LEU 156 SER 158 -0.92296 -119 LEU 156 THR 159 -0.49390 -120 HIS 157 THR 159 -0.93524 -121 SER 158 ARG 160 -0.55519 -122 SER 158 LYS 161 -0.38457 -123 THR 159 LYS 161 -1.29091 -124 THR 159 GLN 162 -0.35923 -125 ARG 160 GLN 162 -0.57926 -126 LYS 161 VAL 163 -1.30270 -127 LYS 161 GLU 164 -0.49390 -128 GLN 162 GLU 164 -0.97740 -129 GLN 162 GLU 165 -0.39862 -130 VAL 163 GLU 165 -1.25186 -131 VAL 163 ALA 166 -0.43359 -132 GLU 164 ALA 166 -1.16699 -133 ALA 166 ASP 168 -0.88201 -134 ALA 166 LYS 169 -0.43317 -135 GLY 167 LYS 169 -0.67274 -136 PRO 171 ASP 173 -1.30742 -137 PRO 171 ASP 174 -0.68030 -138 ALA 172 ASP 174 -1.37894 -139 ALA 172 LYS 175 -0.49809 -140 ASP 173 LYS 175 -0.87501 -141 ASP 174 THR 176 -0.82966 -142 ASP 174 ALA 177 -0.33244 -143 LYS 175 ALA 177 -0.90598 -144 LYS 175 ILE 178 -0.41212 -145 THR 176 ILE 178 -0.95763 -146 THR 176 GLU 179 -0.37738 -147 ALA 177 GLU 179 -1.00580 -148 ALA 177 SER 180 -0.51338 -149 ILE 178 SER 180 -1.38055 -150 ILE 178 ALA 181 -0.61644 -151 GLU 179 ALA 181 -1.15532 -152 GLU 179 LEU 182 -0.45690 -153 SER 180 LEU 182 -1.02918 -154 SER 180 THR 183 -0.42306 -155 ALA 181 THR 183 -1.08113 -156 ALA 181 ALA 184 -0.49695 -157 LEU 182 ALA 184 -1.18812 -158 LEU 182 LEU 185 -0.51247 -159 THR 183 LEU 185 -1.16938 -160 THR 183 GLU 186 -0.46180 -161 ALA 184 GLU 186 -1.19283 -162 ALA 184 THR 187 -0.65909 -163 LEU 185 THR 187 -1.48546 -164 LEU 185 ALA 188 -0.63635 -165 GLU 186 ALA 188 -1.17532 -166 GLU 186 LEU 189 -0.37042 -167 THR 187 LEU 189 -1.01601 -168 ALA 188 LYS 190 -0.65388 -169 ASP 193 ALA 195 -1.00239 -170 ASP 193 ALA 196 -0.39433 -171 LYS 194 ALA 196 -1.17458 -172 LYS 194 ILE 197 -0.60182 -173 ALA 195 ILE 197 -1.31519 -174 ALA 195 GLU 198 -0.82670 -175 ALA 196 GLU 198 -1.45451 -176 ALA 196 ALA 199 -0.56286 -177 ILE 197 ALA 199 -0.99909 -178 ILE 197 LYS 200 -0.52460 -179 GLU 198 LYS 200 -1.20337 -180 GLU 198 MET 201 -0.38710 -181 ALA 199 MET 201 -0.83160 -182 ALA 199 GLN 202 -0.38159 -183 LYS 200 GLN 202 -1.46530 -184 LYS 200 GLU 203 -0.53233 -185 MET 201 GLU 203 -1.23778 -186 MET 201 LEU 204 -0.60243 -187 GLN 202 LEU 204 -1.66907 -188 GLN 202 ALA 205 -0.86636 -189 GLU 203 ALA 205 -1.46405 -190 GLU 203 GLN 206 -0.38676 -191 LEU 204 GLN 206 -0.88450 -192 LEU 204 VAL 207 -0.32464 -193 ALA 205 VAL 207 -0.59759 -194 SER 208 LYS 210 -1.04279 -195 SER 208 LEU 211 -0.46553 -196 GLN 209 LEU 211 -1.00954 -197 GLN 209 MET 212 -0.41301 -198 LYS 210 MET 212 -1.18934 -199 LYS 210 GLU 213 -0.52246 -200 LEU 211 GLU 213 -1.38207 -201 LEU 211 ILE 214 -0.82722 -202 MET 212 ILE 214 -1.49306 -203 MET 212 ALA 215 -0.60008 -204 GLU 213 ALA 215 -0.92286 -Helix 1 121 133 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 134 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.377220370527222 1 - roznica 0.376967043457176 1 - roznica 0.376710541598610 1 - roznica 0.376451133986302 1 - roznica 0.376189084707979 1 - roznica 0.375924652809227 1 - roznica 0.375658092213244 1 - roznica 0.375389651720326 1 - roznica 0.375119575011300 1 - roznica 0.374848100729167 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 THR 33 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 GLY 95 LYS 115 -162 ILE 96 THR 113 -163 ILE 96 ILE 114 -164 ILE 96 LYS 115 -165 LEU 97 ILE 112 -166 LEU 97 THR 113 -167 HIS 98 LYS 111 -168 HIS 98 ILE 112 -169 HIS 98 THR 113 -170 VAL 99 GLN 110 -171 VAL 99 LYS 111 -172 SER 100 GLU 109 -173 SER 100 GLN 110 -174 ALA 101 LYS 108 -175 ALA 101 GLU 109 -176 LYS 102 LYS 104 -177 LYS 102 SER 106 -178 LYS 102 GLY 107 -179 LYS 102 LYS 108 -180 ASP 103 ASN 105 -181 ASP 103 SER 106 -182 LYS 104 SER 106 -183 ASN 105 GLY 107 -184 ILE 114 ALA 116 -185 LYS 115 SER 117 -186 ALA 116 SER 118 -187 LEU 120 GLU 122 -188 LEU 120 ASP 123 -189 LEU 120 GLU 124 -190 ASN 121 ASP 123 -191 ASN 121 GLU 124 -192 ASN 121 ILE 125 -193 GLU 122 GLU 124 -194 GLU 122 ILE 125 -195 GLU 122 GLN 126 -196 ASP 123 ILE 125 -197 ASP 123 GLN 126 -198 ASP 123 LYS 127 -199 GLU 124 GLN 126 -200 GLU 124 LYS 127 -201 ILE 125 LYS 127 -202 ILE 125 MET 128 -203 GLN 126 MET 128 -204 GLN 126 VAL 129 -205 GLN 126 ARG 130 -206 LYS 127 VAL 129 -207 LYS 127 ARG 130 -208 LYS 127 ASP 131 -209 MET 128 ARG 130 -210 MET 128 ASP 131 -211 MET 128 ALA 132 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ALA 136 ALA 138 -226 ALA 136 ASP 139 -227 GLU 137 ASP 139 -228 GLU 137 ARG 140 -229 GLU 137 LYS 141 -230 ALA 138 ARG 140 -231 ALA 138 LYS 141 -232 ALA 138 PHE 142 -233 ASP 139 LYS 141 -234 ASP 139 PHE 142 -235 ASP 139 GLU 143 -236 ARG 140 PHE 142 -237 ARG 140 GLU 143 -238 ARG 140 GLU 144 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 THR 183 THR 187 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 ILE 197 MET 201 -360 GLU 198 LYS 200 -361 GLU 198 MET 201 -362 ALA 199 MET 201 -363 ALA 199 GLN 202 -364 LYS 200 GLN 202 -365 LYS 200 GLU 203 -366 MET 201 GLU 203 -367 MET 201 LEU 204 -368 MET 201 ALA 205 -369 GLN 202 LEU 204 -370 GLN 202 ALA 205 -371 GLN 202 GLN 206 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.494153743401 - VDW energy between peptide-group centers: -390.975296121224 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.39406 - 2 VAL 7 ASN 28 -0.52687 - 3 VAL 7 THR 29 -0.52433 - 4 PRO 9 LYS 27 -0.38265 - 5 LEU 10 ALA 26 -0.41149 - 6 LEU 10 GLN 55 -0.50099 - 7 LEU 10 GLY 56 -0.30799 - 8 SER 11 ILE 25 -0.66546 - 9 SER 11 GLN 55 -0.90485 - 10 LEU 12 THR 23 -0.47419 - 11 LEU 12 LEU 24 -0.37460 - 12 LEU 12 LEU 54 -0.70155 - 13 GLY 13 MET 21 -0.37297 - 14 GLY 13 THR 22 -0.47409 - 15 GLY 13 VAL 53 -0.56396 - 16 ILE 14 MET 21 -0.43948 - 17 GLU 15 GLY 19 -0.39233 - 18 GLU 15 VAL 20 -0.83113 - 19 THR 16 GLY 18 -1.01390 - 20 GLY 19 ARG 60 -0.61458 - 21 VAL 20 LYS 59 -0.41848 - 22 VAL 20 ARG 60 -0.54547 - 23 PRO 32 ILE 91 -0.35275 - 24 THR 33 ASP 90 -0.49685 - 25 LYS 34 THR 88 -0.30108 - 26 LYS 34 PHE 89 -0.49099 - 27 HIS 35 THR 88 -0.45515 - 28 SER 36 VAL 87 -0.36793 - 29 PHE 39 ARG 219 -0.66829 - 30 SER 40 LEU 220 -0.38095 - 31 THR 41 LEU 220 -0.35154 - 32 GLU 43 ASN 45 -0.81407 - 33 GLU 43 PRO 79 -0.52288 - 34 SER 47 ASP 73 -0.34069 - 35 SER 47 GLY 74 -0.33858 - 36 ALA 48 LEU 72 -0.49777 - 37 VAL 49 THR 223 -0.75541 - 38 SER 50 PHE 70 -0.85906 - 39 ILE 51 GLN 69 -1.00293 - 40 HIS 52 GLY 68 -0.54920 - 41 VAL 53 SER 66 -0.78022 - 42 LEU 54 ASN 64 -0.32552 - 43 LEU 54 LYS 65 -0.52167 - 44 GLN 55 ASN 64 -0.30601 - 45 ARG 60 ALA 62 -0.90753 - 46 ALA 61 ASP 63 -1.00039 - 47 ILE 85 ALA 101 -0.36488 - 48 GLU 86 ALA 101 -0.32666 - 49 PHE 89 HIS 98 -0.39399 - 50 ASP 90 LEU 97 -0.59194 - 51 ILE 91 GLY 95 -0.43927 - 52 ILE 91 ILE 96 -0.46263 - 53 ASP 92 ASP 94 -0.83219 - 54 GLY 95 LYS 115 -0.32124 - 55 ILE 96 ILE 114 -0.36260 - 56 LEU 97 THR 113 -0.60484 - 57 HIS 98 ILE 112 -0.63167 - 58 VAL 99 LYS 111 -0.52434 - 59 SER 100 GLU 109 -0.34126 - 60 SER 100 GLN 110 -0.55930 - 61 LYS 102 GLY 107 -0.42237 - 62 ASP 103 ASN 105 -0.78789 - 63 LYS 115 SER 117 -0.89005 - 64 LEU 120 GLU 124 -0.46353 - 65 ASN 121 ASP 123 -1.02900 - 66 ASN 121 GLU 124 -0.63150 - 67 GLU 122 GLU 124 -1.54255 - 68 GLU 122 ILE 125 -0.63197 - 69 ASP 123 ILE 125 -1.20632 - 70 ASP 123 GLN 126 -0.58445 - 71 GLU 124 GLN 126 -1.55310 - 72 GLU 124 LYS 127 -0.66696 - 73 ILE 125 LYS 127 -1.35761 - 74 ILE 125 MET 128 -0.36086 - 75 GLN 126 MET 128 -1.13436 - 76 GLN 126 VAL 129 -0.60177 - 77 LYS 127 VAL 129 -1.45188 - 78 LYS 127 ARG 130 -0.49601 - 79 MET 128 ARG 130 -0.80945 - 80 MET 128 ASP 131 -0.45850 - 81 VAL 129 ASP 131 -1.11366 - 82 VAL 129 ALA 132 -0.30784 - 83 ARG 130 ALA 132 -0.59255 - 84 ASP 131 GLU 133 -1.31001 - 85 ASP 131 ALA 134 -0.43070 - 86 ALA 132 ALA 134 -0.87604 - 87 ALA 132 ASN 135 -0.53940 - 88 GLU 133 ASN 135 -1.38015 - 89 ASN 135 GLU 137 -1.31349 - 90 ASN 135 ALA 138 -0.53288 - 91 ALA 136 ALA 138 -1.03550 - 92 ALA 136 ASP 139 -0.47570 - 93 GLU 137 ASP 139 -1.51403 - 94 GLU 137 ARG 140 -0.51633 - 95 ALA 138 ARG 140 -1.11428 - 96 ALA 138 LYS 141 -0.59497 - 97 ASP 139 LYS 141 -1.33116 - 98 ASP 139 PHE 142 -0.46279 - 99 ARG 140 PHE 142 -0.82132 -100 ARG 140 GLU 143 -0.53767 -101 LYS 141 GLU 143 -1.55736 -102 LYS 141 GLU 144 -0.41724 -103 PHE 142 GLU 144 -0.82726 -104 PHE 142 LEU 145 -0.35729 -105 GLU 143 LEU 145 -1.49920 -106 GLU 143 VAL 146 -0.41043 -107 GLU 144 VAL 146 -0.75280 -108 GLU 144 GLN 147 -0.36879 -109 LEU 145 GLN 147 -1.13807 -110 LEU 145 THR 148 -0.41800 -111 VAL 146 THR 148 -0.76314 -112 VAL 146 ARG 149 -0.45455 -113 GLN 147 ARG 149 -1.16257 -114 GLN 147 ASN 150 -0.39485 -115 THR 148 ASN 150 -0.82104 -116 THR 148 GLN 151 -0.30032 -117 ARG 149 GLN 151 -1.36199 -118 ARG 149 GLY 152 -0.45617 -119 ASN 150 GLY 152 -1.03470 -120 ASN 150 ASP 153 -0.36051 -121 GLN 151 ASP 153 -1.10294 -122 GLN 151 HIS 154 -0.57141 -123 GLY 152 HIS 154 -1.70733 -124 GLY 152 LEU 155 -0.81137 -125 ASP 153 LEU 155 -1.39634 -126 ASP 153 LEU 156 -0.65885 -127 HIS 154 LEU 156 -1.20437 -128 HIS 154 HIS 157 -0.62564 -129 LEU 155 HIS 157 -1.09694 -130 LEU 155 SER 158 -0.51221 -131 LEU 156 SER 158 -0.91779 -132 LEU 156 THR 159 -0.48658 -133 HIS 157 THR 159 -0.92744 -134 SER 158 ARG 160 -0.56263 -135 SER 158 LYS 161 -0.39156 -136 THR 159 LYS 161 -1.30896 -137 THR 159 GLN 162 -0.36173 -138 ARG 160 GLN 162 -0.57943 -139 LYS 161 VAL 163 -1.26509 -140 LYS 161 GLU 164 -0.49115 -141 GLN 162 GLU 164 -0.99590 -142 GLN 162 GLU 165 -0.40614 -143 VAL 163 GLU 165 -1.27204 -144 VAL 163 ALA 166 -0.43675 -145 GLU 164 ALA 166 -1.15736 -146 ALA 166 ASP 168 -0.87869 -147 ALA 166 LYS 169 -0.43015 -148 GLY 167 LYS 169 -0.66977 -149 PRO 171 ASP 173 -1.30540 -150 PRO 171 ASP 174 -0.68350 -151 ALA 172 ASP 174 -1.38145 -152 ALA 172 LYS 175 -0.50044 -153 ASP 173 LYS 175 -0.87808 -154 ASP 174 THR 176 -0.82355 -155 ASP 174 ALA 177 -0.33454 -156 LYS 175 ALA 177 -0.91721 -157 LYS 175 ILE 178 -0.41415 -158 THR 176 ILE 178 -0.95948 -159 THR 176 GLU 179 -0.37530 -160 ALA 177 GLU 179 -0.99624 -161 ALA 177 SER 180 -0.50293 -162 ILE 178 SER 180 -1.36524 -163 ILE 178 ALA 181 -0.61083 -164 GLU 179 ALA 181 -1.16171 -165 GLU 179 LEU 182 -0.45865 -166 SER 180 LEU 182 -1.03243 -167 SER 180 THR 183 -0.42543 -168 ALA 181 THR 183 -1.08514 -169 ALA 181 ALA 184 -0.49846 -170 LEU 182 ALA 184 -1.18170 -171 LEU 182 LEU 185 -0.51434 -172 THR 183 LEU 185 -1.17378 -173 THR 183 GLU 186 -0.46465 -174 ALA 184 GLU 186 -1.19282 -175 ALA 184 THR 187 -0.66389 -176 LEU 185 THR 187 -1.48746 -177 LEU 185 ALA 188 -0.63850 -178 GLU 186 ALA 188 -1.17983 -179 GLU 186 LEU 189 -0.37262 -180 THR 187 LEU 189 -1.02141 -181 ALA 188 LYS 190 -0.65226 -182 ASP 193 ALA 195 -0.99474 -183 ASP 193 ALA 196 -0.39411 -184 LYS 194 ALA 196 -1.19301 -185 LYS 194 ILE 197 -0.60417 -186 ALA 195 ILE 197 -1.30457 -187 ALA 195 GLU 198 -0.82520 -188 ALA 196 GLU 198 -1.46848 -189 ALA 196 ALA 199 -0.56631 -190 ILE 197 ALA 199 -1.00028 -191 ILE 197 LYS 200 -0.52972 -192 GLU 198 LYS 200 -1.22374 -193 GLU 198 MET 201 -0.39023 -194 ALA 199 MET 201 -0.83322 -195 ALA 199 GLN 202 -0.38180 -196 LYS 200 GLN 202 -1.45387 -197 LYS 200 GLU 203 -0.52853 -198 MET 201 GLU 203 -1.23524 -199 MET 201 LEU 204 -0.60034 -200 GLN 202 LEU 204 -1.67133 -201 GLN 202 ALA 205 -0.86508 -202 GLU 203 ALA 205 -1.47202 -203 GLU 203 GLN 206 -0.38573 -204 LEU 204 GLN 206 -0.88697 -205 LEU 204 VAL 207 -0.32347 -206 ALA 205 VAL 207 -0.59348 -207 SER 208 LYS 210 -1.05041 -208 SER 208 LEU 211 -0.47062 -209 GLN 209 LEU 211 -1.01336 -210 GLN 209 MET 212 -0.41490 -211 LYS 210 MET 212 -1.18029 -212 LYS 210 GLU 213 -0.51836 -213 LEU 211 GLU 213 -1.36722 -214 LEU 211 ILE 214 -0.82828 -215 MET 212 ILE 214 -1.49535 -216 MET 212 ALA 215 -0.60324 -217 GLU 213 ALA 215 -0.92847 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.39406 - 2 VAL 7 ASN 28 -0.52687 - 3 PRO 9 LYS 27 -0.38265 - 4 LEU 10 ALA 26 -0.41149 - 5 LEU 10 GLY 56 -0.30799 - 6 SER 11 ILE 25 -0.66546 - 7 SER 11 GLN 55 -0.90485 - 8 LEU 12 THR 23 -0.47419 - 9 LEU 12 LEU 54 -0.70155 - 10 GLY 13 THR 22 -0.47409 - 11 GLY 13 VAL 53 -0.56396 - 12 ILE 14 MET 21 -0.43948 - 13 GLU 15 VAL 20 -0.83113 - 14 THR 16 GLY 18 -1.01390 - 15 GLY 19 ARG 60 -0.61458 - 16 VAL 20 LYS 59 -0.41848 - 17 PRO 32 ILE 91 -0.35275 - 18 THR 33 ASP 90 -0.49685 - 19 LYS 34 PHE 89 -0.49099 - 20 HIS 35 THR 88 -0.45515 - 21 SER 36 VAL 87 -0.36793 - 22 PHE 39 ARG 219 -0.66829 - 23 SER 40 LEU 220 -0.38095 - 24 GLU 43 ASN 45 -0.81407 - 25 GLU 43 PRO 79 -0.52288 - 26 SER 47 ASP 73 -0.34069 - 27 ALA 48 LEU 72 -0.49777 - 28 VAL 49 THR 223 -0.75541 - 29 SER 50 PHE 70 -0.85906 - 30 ILE 51 GLN 69 -1.00293 - 31 HIS 52 GLY 68 -0.54920 - 32 VAL 53 SER 66 -0.78022 - 33 LEU 54 LYS 65 -0.52167 - 34 GLN 55 ASN 64 -0.30601 - 35 ARG 60 ALA 62 -0.90753 - 36 ALA 61 ASP 63 -1.00039 - 37 ILE 85 ALA 101 -0.36488 - 38 PHE 89 HIS 98 -0.39399 - 39 ASP 90 LEU 97 -0.59194 - 40 ILE 91 ILE 96 -0.46263 - 41 ASP 92 ASP 94 -0.83219 - 42 GLY 95 LYS 115 -0.32124 - 43 ILE 96 ILE 114 -0.36260 - 44 LEU 97 THR 113 -0.60484 - 45 HIS 98 ILE 112 -0.63167 - 46 VAL 99 LYS 111 -0.52434 - 47 SER 100 GLN 110 -0.55930 - 48 LYS 102 GLY 107 -0.42237 - 49 ASP 103 ASN 105 -0.78789 - 50 LYS 115 SER 117 -0.89005 - 51 LEU 120 GLU 124 -0.46353 - 52 ASN 121 ASP 123 -1.02900 - 53 ASN 121 GLU 124 -0.63150 - 54 GLU 122 GLU 124 -1.54255 - 55 GLU 122 ILE 125 -0.63197 - 56 ASP 123 ILE 125 -1.20632 - 57 ASP 123 GLN 126 -0.58445 - 58 GLU 124 GLN 126 -1.55310 - 59 GLU 124 LYS 127 -0.66696 - 60 ILE 125 LYS 127 -1.35761 - 61 ILE 125 MET 128 -0.36086 - 62 GLN 126 MET 128 -1.13436 - 63 GLN 126 VAL 129 -0.60177 - 64 LYS 127 VAL 129 -1.45188 - 65 LYS 127 ARG 130 -0.49601 - 66 MET 128 ARG 130 -0.80945 - 67 MET 128 ASP 131 -0.45850 - 68 VAL 129 ASP 131 -1.11366 - 69 VAL 129 ALA 132 -0.30784 - 70 ARG 130 ALA 132 -0.59255 - 71 ASP 131 GLU 133 -1.31001 - 72 ASP 131 ALA 134 -0.43070 - 73 ALA 132 ALA 134 -0.87604 - 74 ALA 132 ASN 135 -0.53940 - 75 GLU 133 ASN 135 -1.38015 - 76 ASN 135 GLU 137 -1.31349 - 77 ASN 135 ALA 138 -0.53288 - 78 ALA 136 ALA 138 -1.03550 - 79 ALA 136 ASP 139 -0.47570 - 80 GLU 137 ASP 139 -1.51403 - 81 GLU 137 ARG 140 -0.51633 - 82 ALA 138 ARG 140 -1.11428 - 83 ALA 138 LYS 141 -0.59497 - 84 ASP 139 LYS 141 -1.33116 - 85 ASP 139 PHE 142 -0.46279 - 86 ARG 140 PHE 142 -0.82132 - 87 ARG 140 GLU 143 -0.53767 - 88 LYS 141 GLU 143 -1.55736 - 89 LYS 141 GLU 144 -0.41724 - 90 PHE 142 GLU 144 -0.82726 - 91 PHE 142 LEU 145 -0.35729 - 92 GLU 143 LEU 145 -1.49920 - 93 GLU 143 VAL 146 -0.41043 - 94 GLU 144 VAL 146 -0.75280 - 95 GLU 144 GLN 147 -0.36879 - 96 LEU 145 GLN 147 -1.13807 - 97 LEU 145 THR 148 -0.41800 - 98 VAL 146 THR 148 -0.76314 - 99 VAL 146 ARG 149 -0.45455 -100 GLN 147 ARG 149 -1.16257 -101 GLN 147 ASN 150 -0.39485 -102 THR 148 ASN 150 -0.82104 -103 THR 148 GLN 151 -0.30032 -104 ARG 149 GLN 151 -1.36199 -105 ARG 149 GLY 152 -0.45617 -106 ASN 150 GLY 152 -1.03470 -107 ASN 150 ASP 153 -0.36051 -108 GLN 151 ASP 153 -1.10294 -109 GLN 151 HIS 154 -0.57141 -110 GLY 152 HIS 154 -1.70733 -111 GLY 152 LEU 155 -0.81137 -112 ASP 153 LEU 155 -1.39634 -113 ASP 153 LEU 156 -0.65885 -114 HIS 154 LEU 156 -1.20437 -115 HIS 154 HIS 157 -0.62564 -116 LEU 155 HIS 157 -1.09694 -117 LEU 155 SER 158 -0.51221 -118 LEU 156 SER 158 -0.91779 -119 LEU 156 THR 159 -0.48658 -120 HIS 157 THR 159 -0.92744 -121 SER 158 ARG 160 -0.56263 -122 SER 158 LYS 161 -0.39156 -123 THR 159 LYS 161 -1.30896 -124 THR 159 GLN 162 -0.36173 -125 ARG 160 GLN 162 -0.57943 -126 LYS 161 VAL 163 -1.26509 -127 LYS 161 GLU 164 -0.49115 -128 GLN 162 GLU 164 -0.99590 -129 GLN 162 GLU 165 -0.40614 -130 VAL 163 GLU 165 -1.27204 -131 VAL 163 ALA 166 -0.43675 -132 GLU 164 ALA 166 -1.15736 -133 ALA 166 ASP 168 -0.87869 -134 ALA 166 LYS 169 -0.43015 -135 GLY 167 LYS 169 -0.66977 -136 PRO 171 ASP 173 -1.30540 -137 PRO 171 ASP 174 -0.68350 -138 ALA 172 ASP 174 -1.38145 -139 ALA 172 LYS 175 -0.50044 -140 ASP 173 LYS 175 -0.87808 -141 ASP 174 THR 176 -0.82355 -142 ASP 174 ALA 177 -0.33454 -143 LYS 175 ALA 177 -0.91721 -144 LYS 175 ILE 178 -0.41415 -145 THR 176 ILE 178 -0.95948 -146 THR 176 GLU 179 -0.37530 -147 ALA 177 GLU 179 -0.99624 -148 ALA 177 SER 180 -0.50293 -149 ILE 178 SER 180 -1.36524 -150 ILE 178 ALA 181 -0.61083 -151 GLU 179 ALA 181 -1.16171 -152 GLU 179 LEU 182 -0.45865 -153 SER 180 LEU 182 -1.03243 -154 SER 180 THR 183 -0.42543 -155 ALA 181 THR 183 -1.08514 -156 ALA 181 ALA 184 -0.49846 -157 LEU 182 ALA 184 -1.18170 -158 LEU 182 LEU 185 -0.51434 -159 THR 183 LEU 185 -1.17378 -160 THR 183 GLU 186 -0.46465 -161 ALA 184 GLU 186 -1.19282 -162 ALA 184 THR 187 -0.66389 -163 LEU 185 THR 187 -1.48746 -164 LEU 185 ALA 188 -0.63850 -165 GLU 186 ALA 188 -1.17983 -166 GLU 186 LEU 189 -0.37262 -167 THR 187 LEU 189 -1.02141 -168 ALA 188 LYS 190 -0.65226 -169 ASP 193 ALA 195 -0.99474 -170 ASP 193 ALA 196 -0.39411 -171 LYS 194 ALA 196 -1.19301 -172 LYS 194 ILE 197 -0.60417 -173 ALA 195 ILE 197 -1.30457 -174 ALA 195 GLU 198 -0.82520 -175 ALA 196 GLU 198 -1.46848 -176 ALA 196 ALA 199 -0.56631 -177 ILE 197 ALA 199 -1.00028 -178 ILE 197 LYS 200 -0.52972 -179 GLU 198 LYS 200 -1.22374 -180 GLU 198 MET 201 -0.39023 -181 ALA 199 MET 201 -0.83322 -182 ALA 199 GLN 202 -0.38180 -183 LYS 200 GLN 202 -1.45387 -184 LYS 200 GLU 203 -0.52853 -185 MET 201 GLU 203 -1.23524 -186 MET 201 LEU 204 -0.60034 -187 GLN 202 LEU 204 -1.67133 -188 GLN 202 ALA 205 -0.86508 -189 GLU 203 ALA 205 -1.47202 -190 GLU 203 GLN 206 -0.38573 -191 LEU 204 GLN 206 -0.88697 -192 LEU 204 VAL 207 -0.32347 -193 ALA 205 VAL 207 -0.59348 -194 SER 208 LYS 210 -1.05041 -195 SER 208 LEU 211 -0.47062 -196 GLN 209 LEU 211 -1.01336 -197 GLN 209 MET 212 -0.41490 -198 LYS 210 MET 212 -1.18029 -199 LYS 210 GLU 213 -0.51836 -200 LEU 211 GLU 213 -1.36722 -201 LEU 211 ILE 214 -0.82828 -202 MET 212 ILE 214 -1.49535 -203 MET 212 ALA 215 -0.60324 -204 GLU 213 ALA 215 -0.92847 -Helix 1 121 133 -Helix 2 135 160 -Helix 3 173 190 -Helix 4 193 208 -Helix 5 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 134 - helix 136 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.374575351046646 1 - roznica 0.374301666815906 1 - roznica 0.374027272486106 1 - roznica 0.373752388175845 1 - roznica 0.373477229963684 1 - roznica 0.373202010202628 1 - roznica 0.372926937879813 1 - roznica 0.372652218995279 1 - roznica 0.372378056940041 1 - roznica 0.372104652877759 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 THR 33 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 ASP 94 ILE 96 -162 GLY 95 LYS 115 -163 ILE 96 THR 113 -164 ILE 96 ILE 114 -165 ILE 96 LYS 115 -166 LEU 97 ILE 112 -167 LEU 97 THR 113 -168 HIS 98 LYS 111 -169 HIS 98 ILE 112 -170 HIS 98 THR 113 -171 VAL 99 GLN 110 -172 VAL 99 LYS 111 -173 SER 100 GLU 109 -174 SER 100 GLN 110 -175 ALA 101 LYS 108 -176 ALA 101 GLU 109 -177 LYS 102 LYS 104 -178 LYS 102 SER 106 -179 LYS 102 GLY 107 -180 LYS 102 LYS 108 -181 ASP 103 ASN 105 -182 ASP 103 SER 106 -183 LYS 104 SER 106 -184 ASN 105 GLY 107 -185 ILE 114 ALA 116 -186 LYS 115 SER 117 -187 ALA 116 SER 118 -188 LEU 120 GLU 122 -189 LEU 120 ASP 123 -190 LEU 120 GLU 124 -191 ASN 121 ASP 123 -192 ASN 121 GLU 124 -193 ASN 121 ILE 125 -194 GLU 122 GLU 124 -195 GLU 122 ILE 125 -196 GLU 122 GLN 126 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 MET 128 ALA 132 -213 VAL 129 ASP 131 -214 VAL 129 ALA 132 -215 ARG 130 ALA 132 -216 ARG 130 GLU 133 -217 ASP 131 GLU 133 -218 ASP 131 ALA 134 -219 ASP 131 ASN 135 -220 ALA 132 ALA 134 -221 ALA 132 ASN 135 -222 GLU 133 ASN 135 -223 ALA 134 ALA 136 -224 ASN 135 GLU 137 -225 ASN 135 ALA 138 -226 ASN 135 ASP 139 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 GLU 137 ASP 139 -230 GLU 137 ARG 140 -231 GLU 137 LYS 141 -232 ALA 138 ARG 140 -233 ALA 138 LYS 141 -234 ALA 138 PHE 142 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ASP 139 GLU 143 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 ARG 140 GLU 144 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 LEU 145 GLN 147 -250 LEU 145 THR 148 -251 LEU 145 ARG 149 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLN 151 LEU 155 -266 GLY 152 HIS 154 -267 GLY 152 LEU 155 -268 GLY 152 LEU 156 -269 ASP 153 LEU 155 -270 ASP 153 LEU 156 -271 ASP 153 HIS 157 -272 HIS 154 LEU 156 -273 HIS 154 HIS 157 -274 HIS 154 SER 158 -275 LEU 155 HIS 157 -276 LEU 155 SER 158 -277 LEU 155 THR 159 -278 LEU 156 SER 158 -279 LEU 156 THR 159 -280 HIS 157 THR 159 -281 HIS 157 ARG 160 -282 SER 158 ARG 160 -283 SER 158 LYS 161 -284 SER 158 GLN 162 -285 THR 159 LYS 161 -286 THR 159 GLN 162 -287 ARG 160 GLN 162 -288 ARG 160 VAL 163 -289 LYS 161 VAL 163 -290 LYS 161 GLU 164 -291 GLN 162 GLU 164 -292 GLN 162 GLU 165 -293 VAL 163 GLU 165 -294 VAL 163 ALA 166 -295 GLU 164 ALA 166 -296 GLU 165 GLY 167 -297 ALA 166 ASP 168 -298 ALA 166 LYS 169 -299 GLY 167 LYS 169 -300 ASP 168 LEU 170 -301 LEU 170 ALA 172 -302 LEU 170 ASP 173 -303 LEU 170 ASP 174 -304 PRO 171 ASP 173 -305 PRO 171 ASP 174 -306 PRO 171 LYS 175 -307 ALA 172 ASP 174 -308 ALA 172 LYS 175 -309 ASP 173 LYS 175 -310 ASP 173 THR 176 -311 ASP 174 THR 176 -312 ASP 174 ALA 177 -313 LYS 175 ALA 177 -314 LYS 175 ILE 178 -315 THR 176 ILE 178 -316 THR 176 GLU 179 -317 ALA 177 GLU 179 -318 ALA 177 SER 180 -319 ALA 177 ALA 181 -320 ILE 178 SER 180 -321 ILE 178 ALA 181 -322 ILE 178 LEU 182 -323 GLU 179 ALA 181 -324 GLU 179 LEU 182 -325 SER 180 LEU 182 -326 SER 180 THR 183 -327 ALA 181 THR 183 -328 ALA 181 ALA 184 -329 ALA 181 LEU 185 -330 LEU 182 ALA 184 -331 LEU 182 LEU 185 -332 THR 183 LEU 185 -333 THR 183 GLU 186 -334 THR 183 THR 187 -335 ALA 184 GLU 186 -336 ALA 184 THR 187 -337 ALA 184 ALA 188 -338 LEU 185 THR 187 -339 LEU 185 ALA 188 -340 GLU 186 ALA 188 -341 GLU 186 LEU 189 -342 THR 187 LEU 189 -343 THR 187 LYS 190 -344 ALA 188 LYS 190 -345 LEU 189 GLY 191 -346 GLY 191 ASP 193 -347 GLU 192 LYS 194 -348 ASP 193 ALA 195 -349 ASP 193 ALA 196 -350 LYS 194 ALA 196 -351 LYS 194 ILE 197 -352 LYS 194 GLU 198 -353 ALA 195 ILE 197 -354 ALA 195 GLU 198 -355 ALA 195 ALA 199 -356 ALA 196 GLU 198 -357 ALA 196 ALA 199 -358 ALA 196 LYS 200 -359 ILE 197 ALA 199 -360 ILE 197 LYS 200 -361 ILE 197 MET 201 -362 GLU 198 LYS 200 -363 GLU 198 MET 201 -364 ALA 199 MET 201 -365 ALA 199 GLN 202 -366 LYS 200 GLN 202 -367 LYS 200 GLU 203 -368 MET 201 GLU 203 -369 MET 201 LEU 204 -370 MET 201 ALA 205 -371 GLN 202 LEU 204 -372 GLN 202 ALA 205 -373 GLN 202 GLN 206 -374 GLU 203 ALA 205 -375 GLU 203 GLN 206 -376 LEU 204 GLN 206 -377 LEU 204 VAL 207 -378 ALA 205 VAL 207 -379 GLN 206 SER 208 -380 VAL 207 GLN 209 -381 SER 208 LYS 210 -382 SER 208 LEU 211 -383 GLN 209 LEU 211 -384 GLN 209 MET 212 -385 LYS 210 MET 212 -386 LYS 210 GLU 213 -387 LYS 210 ILE 214 -388 LEU 211 GLU 213 -389 LEU 211 ILE 214 -390 LEU 211 ALA 215 -391 MET 212 ILE 214 -392 MET 212 ALA 215 -393 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.417773039931 - VDW energy between peptide-group centers: -391.372600883584 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.39270 - 2 VAL 7 ASN 28 -0.52226 - 3 VAL 7 THR 29 -0.51963 - 4 PRO 9 LYS 27 -0.38255 - 5 LEU 10 ALA 26 -0.41329 - 6 LEU 10 GLN 55 -0.49923 - 7 LEU 10 GLY 56 -0.30629 - 8 SER 11 ILE 25 -0.66246 - 9 SER 11 GLN 55 -0.90989 - 10 LEU 12 THR 23 -0.47431 - 11 LEU 12 LEU 24 -0.37515 - 12 LEU 12 LEU 54 -0.70707 - 13 GLY 13 MET 21 -0.36938 - 14 GLY 13 THR 22 -0.47056 - 15 GLY 13 VAL 53 -0.56695 - 16 ILE 14 MET 21 -0.43548 - 17 GLU 15 GLY 19 -0.38831 - 18 GLU 15 VAL 20 -0.83630 - 19 THR 16 GLY 18 -1.00577 - 20 GLY 19 ARG 60 -0.61462 - 21 VAL 20 LYS 59 -0.41654 - 22 VAL 20 ARG 60 -0.54242 - 23 PRO 32 ILE 91 -0.35484 - 24 THR 33 ASP 90 -0.49869 - 25 LYS 34 THR 88 -0.30126 - 26 LYS 34 PHE 89 -0.49390 - 27 HIS 35 THR 88 -0.45796 - 28 SER 36 VAL 87 -0.36613 - 29 PHE 39 ARG 219 -0.66221 - 30 SER 40 LEU 220 -0.38037 - 31 THR 41 LEU 220 -0.34955 - 32 GLU 43 ASN 45 -0.82082 - 33 GLU 43 PRO 79 -0.50426 - 34 SER 47 ASP 73 -0.34274 - 35 SER 47 GLY 74 -0.33858 - 36 ALA 48 LEU 72 -0.49468 - 37 VAL 49 THR 223 -0.75819 - 38 SER 50 PHE 70 -0.86206 - 39 ILE 51 GLN 69 -1.00147 - 40 HIS 52 GLY 68 -0.54585 - 41 VAL 53 SER 66 -0.76979 - 42 LEU 54 ASN 64 -0.32545 - 43 LEU 54 LYS 65 -0.52120 - 44 GLN 55 ASN 64 -0.30789 - 45 ARG 60 ALA 62 -0.91099 - 46 ALA 61 ASP 63 -1.00591 - 47 ILE 85 ALA 101 -0.36482 - 48 GLU 86 ALA 101 -0.33034 - 49 PHE 89 HIS 98 -0.39333 - 50 ASP 90 LEU 97 -0.59050 - 51 ILE 91 GLY 95 -0.43752 - 52 ILE 91 ILE 96 -0.46260 - 53 ASP 92 ASP 94 -0.82740 - 54 GLY 95 LYS 115 -0.32586 - 55 ILE 96 ILE 114 -0.36358 - 56 LEU 97 THR 113 -0.60418 - 57 HIS 98 ILE 112 -0.63651 - 58 VAL 99 LYS 111 -0.52603 - 59 SER 100 GLU 109 -0.33938 - 60 SER 100 GLN 110 -0.55672 - 61 LYS 102 GLY 107 -0.41752 - 62 ASP 103 ASN 105 -0.78320 - 63 LYS 115 SER 117 -0.88430 - 64 LEU 120 GLU 124 -0.45939 - 65 ASN 121 ASP 123 -1.02674 - 66 ASN 121 GLU 124 -0.61157 - 67 GLU 122 GLU 124 -1.47709 - 68 GLU 122 ILE 125 -0.62903 - 69 ASP 123 ILE 125 -1.23687 - 70 ASP 123 GLN 126 -0.59528 - 71 GLU 124 GLN 126 -1.58230 - 72 GLU 124 LYS 127 -0.66577 - 73 ILE 125 LYS 127 -1.31882 - 74 ILE 125 MET 128 -0.35752 - 75 GLN 126 MET 128 -1.10998 - 76 GLN 126 VAL 129 -0.59346 - 77 LYS 127 VAL 129 -1.48073 - 78 LYS 127 ARG 130 -0.50277 - 79 MET 128 ARG 130 -0.81661 - 80 MET 128 ASP 131 -0.45929 - 81 VAL 129 ASP 131 -1.11339 - 82 VAL 129 ALA 132 -0.31086 - 83 ARG 130 ALA 132 -0.60132 - 84 ASP 131 GLU 133 -1.34546 - 85 ASP 131 ALA 134 -0.43507 - 86 ALA 132 ALA 134 -0.88034 - 87 ALA 132 ASN 135 -0.52362 - 88 GLU 133 ASN 135 -1.31462 - 89 ASN 135 GLU 137 -1.35034 - 90 ASN 135 ALA 138 -0.54259 - 91 ALA 136 ALA 138 -1.03222 - 92 ALA 136 ASP 139 -0.47068 - 93 GLU 137 ASP 139 -1.45413 - 94 GLU 137 ARG 140 -0.50489 - 95 ALA 138 ARG 140 -1.12283 - 96 ALA 138 LYS 141 -0.59652 - 97 ASP 139 LYS 141 -1.33716 - 98 ASP 139 PHE 142 -0.47517 - 99 ARG 140 PHE 142 -0.84370 -100 ARG 140 GLU 143 -0.54514 -101 LYS 141 GLU 143 -1.56891 -102 LYS 141 GLU 144 -0.41626 -103 PHE 142 GLU 144 -0.82079 -104 PHE 142 LEU 145 -0.35281 -105 GLU 143 LEU 145 -1.46589 -106 GLU 143 VAL 146 -0.40552 -107 GLU 144 VAL 146 -0.75470 -108 GLU 144 GLN 147 -0.36873 -109 LEU 145 GLN 147 -1.13292 -110 LEU 145 THR 148 -0.42050 -111 VAL 146 THR 148 -0.76436 -112 VAL 146 ARG 149 -0.45685 -113 GLN 147 ARG 149 -1.16283 -114 GLN 147 ASN 150 -0.39578 -115 THR 148 ASN 150 -0.82065 -116 ARG 149 GLN 151 -1.33295 -117 ARG 149 GLY 152 -0.45125 -118 ASN 150 GLY 152 -1.02668 -119 ASN 150 ASP 153 -0.36253 -120 GLN 151 ASP 153 -1.11536 -121 GLN 151 HIS 154 -0.57459 -122 GLY 152 HIS 154 -1.69620 -123 GLY 152 LEU 155 -0.81113 -124 ASP 153 LEU 155 -1.38633 -125 ASP 153 LEU 156 -0.65944 -126 HIS 154 LEU 156 -1.20891 -127 HIS 154 HIS 157 -0.62784 -128 LEU 155 HIS 157 -1.09627 -129 LEU 155 SER 158 -0.51213 -130 LEU 156 SER 158 -0.91425 -131 LEU 156 THR 159 -0.47940 -132 HIS 157 THR 159 -0.92001 -133 SER 158 ARG 160 -0.57048 -134 SER 158 LYS 161 -0.39900 -135 THR 159 LYS 161 -1.32884 -136 THR 159 GLN 162 -0.36430 -137 ARG 160 GLN 162 -0.57944 -138 LYS 161 VAL 163 -1.23189 -139 LYS 161 GLU 164 -0.48862 -140 GLN 162 GLU 164 -1.01473 -141 GLN 162 GLU 165 -0.41431 -142 VAL 163 GLU 165 -1.29413 -143 VAL 163 ALA 166 -0.43973 -144 GLU 164 ALA 166 -1.14215 -145 ALA 166 ASP 168 -0.87714 -146 ALA 166 LYS 169 -0.42736 -147 GLY 167 LYS 169 -0.66483 -148 PRO 171 ASP 173 -1.30395 -149 PRO 171 ASP 174 -0.68682 -150 ALA 172 ASP 174 -1.38625 -151 ALA 172 LYS 175 -0.50320 -152 ASP 173 LYS 175 -0.88364 -153 ASP 174 THR 176 -0.81654 -154 ASP 174 ALA 177 -0.33708 -155 LYS 175 ALA 177 -0.93209 -156 LYS 175 ILE 178 -0.41673 -157 THR 176 ILE 178 -0.96069 -158 THR 176 GLU 179 -0.37313 -159 ALA 177 GLU 179 -0.98659 -160 ALA 177 SER 180 -0.49199 -161 ILE 178 SER 180 -1.34557 -162 ILE 178 ALA 181 -0.60440 -163 GLU 179 ALA 181 -1.16675 -164 GLU 179 LEU 182 -0.46046 -165 SER 180 LEU 182 -1.03504 -166 SER 180 THR 183 -0.42868 -167 ALA 181 THR 183 -1.08989 -168 ALA 181 ALA 184 -0.50025 -169 LEU 182 ALA 184 -1.17614 -170 LEU 182 LEU 185 -0.51545 -171 THR 183 LEU 185 -1.17336 -172 THR 183 GLU 186 -0.46777 -173 ALA 184 GLU 186 -1.19788 -174 ALA 184 THR 187 -0.66802 -175 LEU 185 THR 187 -1.48916 -176 LEU 185 ALA 188 -0.64043 -177 GLU 186 ALA 188 -1.18268 -178 GLU 186 LEU 189 -0.37438 -179 THR 187 LEU 189 -1.02991 -180 ALA 188 LYS 190 -0.65060 -181 ASP 193 ALA 195 -0.98899 -182 ASP 193 ALA 196 -0.39408 -183 LYS 194 ALA 196 -1.20965 -184 LYS 194 ILE 197 -0.60580 -185 ALA 195 ILE 197 -1.29382 -186 ALA 195 GLU 198 -0.82481 -187 ALA 196 GLU 198 -1.48306 -188 ALA 196 ALA 199 -0.57108 -189 ILE 197 ALA 199 -1.00507 -190 ILE 197 LYS 200 -0.53492 -191 GLU 198 LYS 200 -1.24027 -192 GLU 198 MET 201 -0.39337 -193 ALA 199 MET 201 -0.83679 -194 ALA 199 GLN 202 -0.38147 -195 LYS 200 GLN 202 -1.44514 -196 LYS 200 GLU 203 -0.52530 -197 MET 201 GLU 203 -1.23094 -198 MET 201 LEU 204 -0.59812 -199 GLN 202 LEU 204 -1.67795 -200 GLN 202 ALA 205 -0.86350 -201 GLU 203 ALA 205 -1.47367 -202 GLU 203 GLN 206 -0.38482 -203 LEU 204 GLN 206 -0.89048 -204 LEU 204 VAL 207 -0.32164 -205 ALA 205 VAL 207 -0.58842 -206 SER 208 LYS 210 -1.05778 -207 SER 208 LEU 211 -0.47676 -208 GLN 209 LEU 211 -1.01806 -209 GLN 209 MET 212 -0.41695 -210 LYS 210 MET 212 -1.17541 -211 LYS 210 GLU 213 -0.51422 -212 LEU 211 GLU 213 -1.34923 -213 LEU 211 ILE 214 -0.82895 -214 MET 212 ILE 214 -1.50016 -215 MET 212 ALA 215 -0.60664 -216 GLU 213 ALA 215 -0.93555 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.39270 - 2 VAL 7 ASN 28 -0.52226 - 3 PRO 9 LYS 27 -0.38255 - 4 LEU 10 ALA 26 -0.41329 - 5 LEU 10 GLY 56 -0.30629 - 6 SER 11 ILE 25 -0.66246 - 7 SER 11 GLN 55 -0.90989 - 8 LEU 12 THR 23 -0.47431 - 9 LEU 12 LEU 54 -0.70707 - 10 GLY 13 THR 22 -0.47056 - 11 GLY 13 VAL 53 -0.56695 - 12 ILE 14 MET 21 -0.43548 - 13 GLU 15 VAL 20 -0.83630 - 14 THR 16 GLY 18 -1.00577 - 15 GLY 19 ARG 60 -0.61462 - 16 VAL 20 LYS 59 -0.41654 - 17 PRO 32 ILE 91 -0.35484 - 18 THR 33 ASP 90 -0.49869 - 19 LYS 34 PHE 89 -0.49390 - 20 HIS 35 THR 88 -0.45796 - 21 SER 36 VAL 87 -0.36613 - 22 PHE 39 ARG 219 -0.66221 - 23 SER 40 LEU 220 -0.38037 - 24 GLU 43 ASN 45 -0.82082 - 25 GLU 43 PRO 79 -0.50426 - 26 SER 47 ASP 73 -0.34274 - 27 ALA 48 LEU 72 -0.49468 - 28 VAL 49 THR 223 -0.75819 - 29 SER 50 PHE 70 -0.86206 - 30 ILE 51 GLN 69 -1.00147 - 31 HIS 52 GLY 68 -0.54585 - 32 VAL 53 SER 66 -0.76979 - 33 LEU 54 LYS 65 -0.52120 - 34 GLN 55 ASN 64 -0.30789 - 35 ARG 60 ALA 62 -0.91099 - 36 ALA 61 ASP 63 -1.00591 - 37 ILE 85 ALA 101 -0.36482 - 38 PHE 89 HIS 98 -0.39333 - 39 ASP 90 LEU 97 -0.59050 - 40 ILE 91 ILE 96 -0.46260 - 41 ASP 92 ASP 94 -0.82740 - 42 GLY 95 LYS 115 -0.32586 - 43 ILE 96 ILE 114 -0.36358 - 44 LEU 97 THR 113 -0.60418 - 45 HIS 98 ILE 112 -0.63651 - 46 VAL 99 LYS 111 -0.52603 - 47 SER 100 GLN 110 -0.55672 - 48 LYS 102 GLY 107 -0.41752 - 49 ASP 103 ASN 105 -0.78320 - 50 LYS 115 SER 117 -0.88430 - 51 LEU 120 GLU 124 -0.45939 - 52 ASN 121 ASP 123 -1.02674 - 53 ASN 121 GLU 124 -0.61157 - 54 GLU 122 GLU 124 -1.47709 - 55 GLU 122 ILE 125 -0.62903 - 56 ASP 123 ILE 125 -1.23687 - 57 ASP 123 GLN 126 -0.59528 - 58 GLU 124 GLN 126 -1.58230 - 59 GLU 124 LYS 127 -0.66577 - 60 ILE 125 LYS 127 -1.31882 - 61 ILE 125 MET 128 -0.35752 - 62 GLN 126 MET 128 -1.10998 - 63 GLN 126 VAL 129 -0.59346 - 64 LYS 127 VAL 129 -1.48073 - 65 LYS 127 ARG 130 -0.50277 - 66 MET 128 ARG 130 -0.81661 - 67 MET 128 ASP 131 -0.45929 - 68 VAL 129 ASP 131 -1.11339 - 69 VAL 129 ALA 132 -0.31086 - 70 ARG 130 ALA 132 -0.60132 - 71 ASP 131 GLU 133 -1.34546 - 72 ASP 131 ALA 134 -0.43507 - 73 ALA 132 ALA 134 -0.88034 - 74 ALA 132 ASN 135 -0.52362 - 75 GLU 133 ASN 135 -1.31462 - 76 ASN 135 GLU 137 -1.35034 - 77 ASN 135 ALA 138 -0.54259 - 78 ALA 136 ALA 138 -1.03222 - 79 ALA 136 ASP 139 -0.47068 - 80 GLU 137 ASP 139 -1.45413 - 81 GLU 137 ARG 140 -0.50489 - 82 ALA 138 ARG 140 -1.12283 - 83 ALA 138 LYS 141 -0.59652 - 84 ASP 139 LYS 141 -1.33716 - 85 ASP 139 PHE 142 -0.47517 - 86 ARG 140 PHE 142 -0.84370 - 87 ARG 140 GLU 143 -0.54514 - 88 LYS 141 GLU 143 -1.56891 - 89 LYS 141 GLU 144 -0.41626 - 90 PHE 142 GLU 144 -0.82079 - 91 PHE 142 LEU 145 -0.35281 - 92 GLU 143 LEU 145 -1.46589 - 93 GLU 143 VAL 146 -0.40552 - 94 GLU 144 VAL 146 -0.75470 - 95 GLU 144 GLN 147 -0.36873 - 96 LEU 145 GLN 147 -1.13292 - 97 LEU 145 THR 148 -0.42050 - 98 VAL 146 THR 148 -0.76436 - 99 VAL 146 ARG 149 -0.45685 -100 GLN 147 ARG 149 -1.16283 -101 GLN 147 ASN 150 -0.39578 -102 THR 148 ASN 150 -0.82065 -103 ARG 149 GLN 151 -1.33295 -104 ARG 149 GLY 152 -0.45125 -105 ASN 150 GLY 152 -1.02668 -106 ASN 150 ASP 153 -0.36253 -107 GLN 151 ASP 153 -1.11536 -108 GLN 151 HIS 154 -0.57459 -109 GLY 152 HIS 154 -1.69620 -110 GLY 152 LEU 155 -0.81113 -111 ASP 153 LEU 155 -1.38633 -112 ASP 153 LEU 156 -0.65944 -113 HIS 154 LEU 156 -1.20891 -114 HIS 154 HIS 157 -0.62784 -115 LEU 155 HIS 157 -1.09627 -116 LEU 155 SER 158 -0.51213 -117 LEU 156 SER 158 -0.91425 -118 LEU 156 THR 159 -0.47940 -119 HIS 157 THR 159 -0.92001 -120 SER 158 ARG 160 -0.57048 -121 SER 158 LYS 161 -0.39900 -122 THR 159 LYS 161 -1.32884 -123 THR 159 GLN 162 -0.36430 -124 ARG 160 GLN 162 -0.57944 -125 LYS 161 VAL 163 -1.23189 -126 LYS 161 GLU 164 -0.48862 -127 GLN 162 GLU 164 -1.01473 -128 GLN 162 GLU 165 -0.41431 -129 VAL 163 GLU 165 -1.29413 -130 VAL 163 ALA 166 -0.43973 -131 GLU 164 ALA 166 -1.14215 -132 ALA 166 ASP 168 -0.87714 -133 ALA 166 LYS 169 -0.42736 -134 GLY 167 LYS 169 -0.66483 -135 PRO 171 ASP 173 -1.30395 -136 PRO 171 ASP 174 -0.68682 -137 ALA 172 ASP 174 -1.38625 -138 ALA 172 LYS 175 -0.50320 -139 ASP 173 LYS 175 -0.88364 -140 ASP 174 THR 176 -0.81654 -141 ASP 174 ALA 177 -0.33708 -142 LYS 175 ALA 177 -0.93209 -143 LYS 175 ILE 178 -0.41673 -144 THR 176 ILE 178 -0.96069 -145 THR 176 GLU 179 -0.37313 -146 ALA 177 GLU 179 -0.98659 -147 ALA 177 SER 180 -0.49199 -148 ILE 178 SER 180 -1.34557 -149 ILE 178 ALA 181 -0.60440 -150 GLU 179 ALA 181 -1.16675 -151 GLU 179 LEU 182 -0.46046 -152 SER 180 LEU 182 -1.03504 -153 SER 180 THR 183 -0.42868 -154 ALA 181 THR 183 -1.08989 -155 ALA 181 ALA 184 -0.50025 -156 LEU 182 ALA 184 -1.17614 -157 LEU 182 LEU 185 -0.51545 -158 THR 183 LEU 185 -1.17336 -159 THR 183 GLU 186 -0.46777 -160 ALA 184 GLU 186 -1.19788 -161 ALA 184 THR 187 -0.66802 -162 LEU 185 THR 187 -1.48916 -163 LEU 185 ALA 188 -0.64043 -164 GLU 186 ALA 188 -1.18268 -165 GLU 186 LEU 189 -0.37438 -166 THR 187 LEU 189 -1.02991 -167 ALA 188 LYS 190 -0.65060 -168 ASP 193 ALA 195 -0.98899 -169 ASP 193 ALA 196 -0.39408 -170 LYS 194 ALA 196 -1.20965 -171 LYS 194 ILE 197 -0.60580 -172 ALA 195 ILE 197 -1.29382 -173 ALA 195 GLU 198 -0.82481 -174 ALA 196 GLU 198 -1.48306 -175 ALA 196 ALA 199 -0.57108 -176 ILE 197 ALA 199 -1.00507 -177 ILE 197 LYS 200 -0.53492 -178 GLU 198 LYS 200 -1.24027 -179 GLU 198 MET 201 -0.39337 -180 ALA 199 MET 201 -0.83679 -181 ALA 199 GLN 202 -0.38147 -182 LYS 200 GLN 202 -1.44514 -183 LYS 200 GLU 203 -0.52530 -184 MET 201 GLU 203 -1.23094 -185 MET 201 LEU 204 -0.59812 -186 GLN 202 LEU 204 -1.67795 -187 GLN 202 ALA 205 -0.86350 -188 GLU 203 ALA 205 -1.47367 -189 GLU 203 GLN 206 -0.38482 -190 LEU 204 GLN 206 -0.89048 -191 LEU 204 VAL 207 -0.32164 -192 ALA 205 VAL 207 -0.58842 -193 SER 208 LYS 210 -1.05778 -194 SER 208 LEU 211 -0.47676 -195 GLN 209 LEU 211 -1.01806 -196 GLN 209 MET 212 -0.41695 -197 LYS 210 MET 212 -1.17541 -198 LYS 210 GLU 213 -0.51422 -199 LEU 211 GLU 213 -1.34923 -200 LEU 211 ILE 214 -0.82895 -201 MET 212 ILE 214 -1.50016 -202 MET 212 ALA 215 -0.60664 -203 GLU 213 ALA 215 -0.93555 -Helix 1 121 133 -Helix 2 135 151 -Helix 3 152 160 -Helix 4 173 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 134 - helix 136 152 - helix 153 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.371832121968896 1 - roznica 0.371560746440471 1 - roznica 0.371290722899379 1 - roznica 0.371022246875431 1 - roznica 0.370755512959361 1 - roznica 0.370490714833760 1 - roznica 0.370228045218513 1 - roznica 0.369967695716523 1 - roznica 0.369709856579070 1 - roznica 0.369454716377857 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 THR 33 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 ASP 94 ILE 96 -162 GLY 95 LYS 115 -163 ILE 96 THR 113 -164 ILE 96 ILE 114 -165 ILE 96 LYS 115 -166 LEU 97 ILE 112 -167 LEU 97 THR 113 -168 HIS 98 LYS 111 -169 HIS 98 ILE 112 -170 HIS 98 THR 113 -171 VAL 99 GLN 110 -172 VAL 99 LYS 111 -173 SER 100 GLU 109 -174 SER 100 GLN 110 -175 ALA 101 LYS 108 -176 ALA 101 GLU 109 -177 LYS 102 LYS 104 -178 LYS 102 SER 106 -179 LYS 102 GLY 107 -180 LYS 102 LYS 108 -181 ASP 103 ASN 105 -182 ASP 103 SER 106 -183 LYS 104 SER 106 -184 ASN 105 GLY 107 -185 ILE 114 ALA 116 -186 LYS 115 SER 117 -187 ALA 116 SER 118 -188 LEU 120 GLU 122 -189 LEU 120 ASP 123 -190 LEU 120 GLU 124 -191 ASN 121 ASP 123 -192 ASN 121 GLU 124 -193 ASN 121 ILE 125 -194 GLU 122 GLU 124 -195 GLU 122 ILE 125 -196 GLU 122 GLN 126 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 MET 128 ALA 132 -213 VAL 129 ASP 131 -214 VAL 129 ALA 132 -215 ARG 130 ALA 132 -216 ARG 130 GLU 133 -217 ASP 131 GLU 133 -218 ASP 131 ALA 134 -219 ASP 131 ASN 135 -220 ALA 132 ALA 134 -221 ALA 132 ASN 135 -222 GLU 133 ASN 135 -223 ALA 134 ALA 136 -224 ASN 135 GLU 137 -225 ASN 135 ALA 138 -226 ASN 135 ASP 139 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 GLU 137 ASP 139 -230 GLU 137 ARG 140 -231 GLU 137 LYS 141 -232 ALA 138 ARG 140 -233 ALA 138 LYS 141 -234 ALA 138 PHE 142 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ASP 139 GLU 143 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 ARG 140 GLU 144 -241 LYS 141 GLU 143 -242 LYS 141 GLU 144 -243 PHE 142 GLU 144 -244 PHE 142 LEU 145 -245 GLU 143 LEU 145 -246 GLU 143 VAL 146 -247 GLU 144 VAL 146 -248 GLU 144 GLN 147 -249 LEU 145 GLN 147 -250 LEU 145 THR 148 -251 LEU 145 ARG 149 -252 VAL 146 THR 148 -253 VAL 146 ARG 149 -254 VAL 146 ASN 150 -255 GLN 147 ARG 149 -256 GLN 147 ASN 150 -257 THR 148 ASN 150 -258 THR 148 GLN 151 -259 ARG 149 GLN 151 -260 ARG 149 GLY 152 -261 ASN 150 GLY 152 -262 ASN 150 ASP 153 -263 GLN 151 ASP 153 -264 GLN 151 HIS 154 -265 GLN 151 LEU 155 -266 GLY 152 HIS 154 -267 GLY 152 LEU 155 -268 GLY 152 LEU 156 -269 ASP 153 LEU 155 -270 ASP 153 LEU 156 -271 ASP 153 HIS 157 -272 HIS 154 LEU 156 -273 HIS 154 HIS 157 -274 HIS 154 SER 158 -275 LEU 155 HIS 157 -276 LEU 155 SER 158 -277 LEU 155 THR 159 -278 LEU 156 SER 158 -279 LEU 156 THR 159 -280 HIS 157 THR 159 -281 HIS 157 ARG 160 -282 SER 158 ARG 160 -283 SER 158 LYS 161 -284 SER 158 GLN 162 -285 THR 159 LYS 161 -286 THR 159 GLN 162 -287 ARG 160 GLN 162 -288 ARG 160 VAL 163 -289 LYS 161 VAL 163 -290 LYS 161 GLU 164 -291 GLN 162 GLU 164 -292 GLN 162 GLU 165 -293 VAL 163 GLU 165 -294 VAL 163 ALA 166 -295 GLU 164 ALA 166 -296 GLU 165 GLY 167 -297 ALA 166 ASP 168 -298 ALA 166 LYS 169 -299 GLY 167 LYS 169 -300 ASP 168 LEU 170 -301 LEU 170 ALA 172 -302 LEU 170 ASP 173 -303 LEU 170 ASP 174 -304 PRO 171 ASP 173 -305 PRO 171 ASP 174 -306 PRO 171 LYS 175 -307 ALA 172 ASP 174 -308 ALA 172 LYS 175 -309 ASP 173 LYS 175 -310 ASP 173 THR 176 -311 ASP 174 THR 176 -312 ASP 174 ALA 177 -313 LYS 175 ALA 177 -314 LYS 175 ILE 178 -315 THR 176 ILE 178 -316 THR 176 GLU 179 -317 ALA 177 GLU 179 -318 ALA 177 SER 180 -319 ALA 177 ALA 181 -320 ILE 178 SER 180 -321 ILE 178 ALA 181 -322 ILE 178 LEU 182 -323 GLU 179 ALA 181 -324 GLU 179 LEU 182 -325 SER 180 LEU 182 -326 SER 180 THR 183 -327 ALA 181 THR 183 -328 ALA 181 ALA 184 -329 ALA 181 LEU 185 -330 LEU 182 ALA 184 -331 LEU 182 LEU 185 -332 THR 183 LEU 185 -333 THR 183 GLU 186 -334 THR 183 THR 187 -335 ALA 184 GLU 186 -336 ALA 184 THR 187 -337 ALA 184 ALA 188 -338 LEU 185 THR 187 -339 LEU 185 ALA 188 -340 GLU 186 ALA 188 -341 GLU 186 LEU 189 -342 THR 187 LEU 189 -343 THR 187 LYS 190 -344 ALA 188 LYS 190 -345 LEU 189 GLY 191 -346 GLY 191 ASP 193 -347 GLU 192 LYS 194 -348 ASP 193 ALA 195 -349 ASP 193 ALA 196 -350 LYS 194 ALA 196 -351 LYS 194 ILE 197 -352 LYS 194 GLU 198 -353 ALA 195 ILE 197 -354 ALA 195 GLU 198 -355 ALA 195 ALA 199 -356 ALA 196 GLU 198 -357 ALA 196 ALA 199 -358 ALA 196 LYS 200 -359 ILE 197 ALA 199 -360 ILE 197 LYS 200 -361 ILE 197 MET 201 -362 GLU 198 LYS 200 -363 GLU 198 MET 201 -364 ALA 199 MET 201 -365 ALA 199 GLN 202 -366 LYS 200 GLN 202 -367 LYS 200 GLU 203 -368 MET 201 GLU 203 -369 MET 201 LEU 204 -370 MET 201 ALA 205 -371 GLN 202 LEU 204 -372 GLN 202 ALA 205 -373 GLN 202 GLN 206 -374 GLU 203 ALA 205 -375 GLU 203 GLN 206 -376 LEU 204 GLN 206 -377 LEU 204 VAL 207 -378 ALA 205 VAL 207 -379 GLN 206 SER 208 -380 VAL 207 GLN 209 -381 SER 208 LYS 210 -382 SER 208 LEU 211 -383 GLN 209 LEU 211 -384 GLN 209 MET 212 -385 LYS 210 MET 212 -386 LYS 210 GLU 213 -387 LYS 210 ILE 214 -388 LEU 211 GLU 213 -389 LEU 211 ILE 214 -390 LEU 211 ALA 215 -391 MET 212 ILE 214 -392 MET 212 ALA 215 -393 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.368142969578 - VDW energy between peptide-group centers: -391.639110068297 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.39116 - 2 VAL 7 ASN 28 -0.51815 - 3 VAL 7 THR 29 -0.51461 - 4 PRO 9 LYS 27 -0.38231 - 5 LEU 10 ALA 26 -0.41426 - 6 LEU 10 GLN 55 -0.49598 - 7 LEU 10 GLY 56 -0.30458 - 8 SER 11 ILE 25 -0.65996 - 9 SER 11 GLN 55 -0.91560 - 10 LEU 12 THR 23 -0.47402 - 11 LEU 12 LEU 24 -0.37517 - 12 LEU 12 LEU 54 -0.71172 - 13 GLY 13 MET 21 -0.36622 - 14 GLY 13 THR 22 -0.46842 - 15 GLY 13 VAL 53 -0.57086 - 16 ILE 14 MET 21 -0.43235 - 17 GLU 15 GLY 19 -0.38434 - 18 GLU 15 VAL 20 -0.84252 - 19 THR 16 GLY 18 -0.99684 - 20 GLY 19 ARG 60 -0.61320 - 21 VAL 20 LYS 59 -0.41447 - 22 VAL 20 ARG 60 -0.53876 - 23 PRO 32 ILE 91 -0.35683 - 24 THR 33 ASP 90 -0.50004 - 25 LYS 34 THR 88 -0.30143 - 26 LYS 34 PHE 89 -0.49711 - 27 HIS 35 THR 88 -0.46122 - 28 SER 36 VAL 87 -0.36436 - 29 PHE 39 ARG 219 -0.65581 - 30 SER 40 LEU 220 -0.37996 - 31 THR 41 LEU 220 -0.34728 - 32 GLU 43 ASN 45 -0.82896 - 33 GLU 43 PRO 79 -0.48653 - 34 SER 47 ASP 73 -0.34462 - 35 SER 47 GLY 74 -0.33816 - 36 ALA 48 LEU 72 -0.49278 - 37 VAL 49 THR 223 -0.76183 - 38 SER 50 PHE 70 -0.86585 - 39 ILE 51 GLN 69 -1.00058 - 40 HIS 52 GLY 68 -0.54321 - 41 VAL 53 SER 66 -0.75925 - 42 LEU 54 ASN 64 -0.32527 - 43 LEU 54 LYS 65 -0.51992 - 44 GLN 55 ASN 64 -0.31001 - 45 ARG 60 ALA 62 -0.91469 - 46 ALA 61 ASP 63 -1.00785 - 47 ILE 85 ALA 101 -0.36335 - 48 GLU 86 ALA 101 -0.33365 - 49 PHE 89 HIS 98 -0.39235 - 50 ASP 90 LEU 97 -0.58886 - 51 ILE 91 GLY 95 -0.43627 - 52 ILE 91 ILE 96 -0.46240 - 53 ASP 92 ASP 94 -0.82339 - 54 GLY 95 LYS 115 -0.33012 - 55 ILE 96 ILE 114 -0.36452 - 56 LEU 97 THR 113 -0.60341 - 57 HIS 98 ILE 112 -0.64081 - 58 VAL 99 LYS 111 -0.52792 - 59 SER 100 GLU 109 -0.33740 - 60 SER 100 GLN 110 -0.55549 - 61 LYS 102 GLY 107 -0.41271 - 62 ASP 103 ASN 105 -0.78184 - 63 LYS 115 SER 117 -0.87988 - 64 LEU 120 GLU 124 -0.45402 - 65 ASN 121 ASP 123 -1.02171 - 66 ASN 121 GLU 124 -0.59432 - 67 GLU 122 GLU 124 -1.42285 - 68 GLU 122 ILE 125 -0.62725 - 69 ASP 123 ILE 125 -1.26822 - 70 ASP 123 GLN 126 -0.60679 - 71 GLU 124 GLN 126 -1.61362 - 72 GLU 124 LYS 127 -0.66601 - 73 ILE 125 LYS 127 -1.28490 - 74 ILE 125 MET 128 -0.35413 - 75 GLN 126 MET 128 -1.08278 - 76 GLN 126 VAL 129 -0.58347 - 77 LYS 127 VAL 129 -1.50390 - 78 LYS 127 ARG 130 -0.50812 - 79 MET 128 ARG 130 -0.82125 - 80 MET 128 ASP 131 -0.46100 - 81 VAL 129 ASP 131 -1.11767 - 82 VAL 129 ALA 132 -0.31533 - 83 ARG 130 ALA 132 -0.61203 - 84 ARG 130 GLU 133 -0.30307 - 85 ASP 131 GLU 133 -1.37190 - 86 ASP 131 ALA 134 -0.43739 - 87 ALA 132 ALA 134 -0.88147 - 88 ALA 132 ASN 135 -0.50804 - 89 GLU 133 ASN 135 -1.25542 - 90 ASN 135 GLU 137 -1.38350 - 91 ASN 135 ALA 138 -0.55056 - 92 ALA 136 ALA 138 -1.02401 - 93 ALA 136 ASP 139 -0.46530 - 94 GLU 137 ASP 139 -1.40495 - 95 GLU 137 ARG 140 -0.49456 - 96 ALA 138 ARG 140 -1.12959 - 97 ALA 138 LYS 141 -0.59835 - 98 ASP 139 LYS 141 -1.34168 - 99 ASP 139 PHE 142 -0.48819 -100 ARG 140 PHE 142 -0.86779 -101 ARG 140 GLU 143 -0.55248 -102 LYS 141 GLU 143 -1.57430 -103 LYS 141 GLU 144 -0.41460 -104 PHE 142 GLU 144 -0.81370 -105 PHE 142 LEU 145 -0.34818 -106 GLU 143 LEU 145 -1.43260 -107 GLU 143 VAL 146 -0.40099 -108 GLU 144 VAL 146 -0.75890 -109 GLU 144 GLN 147 -0.36888 -110 LEU 145 GLN 147 -1.12651 -111 LEU 145 THR 148 -0.42318 -112 VAL 146 THR 148 -0.76875 -113 VAL 146 ARG 149 -0.45980 -114 GLN 147 ARG 149 -1.16224 -115 GLN 147 ASN 150 -0.39675 -116 THR 148 ASN 150 -0.82252 -117 ARG 149 GLN 151 -1.30050 -118 ARG 149 GLY 152 -0.44641 -119 ASN 150 GLY 152 -1.02141 -120 ASN 150 ASP 153 -0.36461 -121 GLN 151 ASP 153 -1.12947 -122 GLN 151 HIS 154 -0.57727 -123 GLY 152 HIS 154 -1.67854 -124 GLY 152 LEU 155 -0.80965 -125 ASP 153 LEU 155 -1.37737 -126 ASP 153 LEU 156 -0.66034 -127 HIS 154 LEU 156 -1.21479 -128 HIS 154 HIS 157 -0.63072 -129 LEU 155 HIS 157 -1.09502 -130 LEU 155 SER 158 -0.51252 -131 LEU 156 SER 158 -0.91251 -132 LEU 156 THR 159 -0.47278 -133 HIS 157 THR 159 -0.91287 -134 SER 158 ARG 160 -0.57779 -135 SER 158 LYS 161 -0.40613 -136 THR 159 LYS 161 -1.34961 -137 THR 159 GLN 162 -0.36673 -138 ARG 160 GLN 162 -0.57921 -139 LYS 161 VAL 163 -1.20634 -140 LYS 161 GLU 164 -0.48718 -141 GLN 162 GLU 164 -1.03340 -142 GLN 162 GLU 165 -0.42249 -143 VAL 163 GLU 165 -1.31631 -144 VAL 163 ALA 166 -0.44243 -145 GLU 164 ALA 166 -1.12190 -146 ALA 166 ASP 168 -0.87725 -147 ALA 166 LYS 169 -0.42549 -148 GLY 167 LYS 169 -0.65931 -149 PRO 171 ASP 173 -1.30182 -150 PRO 171 ASP 174 -0.68989 -151 ALA 172 ASP 174 -1.39463 -152 ALA 172 LYS 175 -0.50652 -153 ASP 173 LYS 175 -0.89063 -154 ASP 174 THR 176 -0.80968 -155 ASP 174 ALA 177 -0.33952 -156 LYS 175 ALA 177 -0.94713 -157 LYS 175 ILE 178 -0.41947 -158 THR 176 ILE 178 -0.96233 -159 THR 176 GLU 179 -0.37117 -160 ALA 177 GLU 179 -0.97837 -161 ALA 177 SER 180 -0.48156 -162 ILE 178 SER 180 -1.32251 -163 ILE 178 ALA 181 -0.59722 -164 GLU 179 ALA 181 -1.16942 -165 GLU 179 LEU 182 -0.46212 -166 SER 180 LEU 182 -1.03690 -167 SER 180 THR 183 -0.43258 -168 ALA 181 THR 183 -1.09472 -169 ALA 181 ALA 184 -0.50236 -170 LEU 182 ALA 184 -1.17261 -171 LEU 182 LEU 185 -0.51598 -172 THR 183 LEU 185 -1.17009 -173 THR 183 GLU 186 -0.47121 -174 ALA 184 GLU 186 -1.20777 -175 ALA 184 THR 187 -0.67163 -176 LEU 185 THR 187 -1.49160 -177 LEU 185 ALA 188 -0.64208 -178 GLU 186 ALA 188 -1.18248 -179 GLU 186 LEU 189 -0.37539 -180 THR 187 LEU 189 -1.04031 -181 ALA 188 LYS 190 -0.64893 -182 ASP 193 ALA 195 -0.98487 -183 ASP 193 ALA 196 -0.39394 -184 LYS 194 ALA 196 -1.22155 -185 LYS 194 ILE 197 -0.60652 -186 ALA 195 ILE 197 -1.28489 -187 ALA 195 GLU 198 -0.82584 -188 ALA 196 GLU 198 -1.49617 -189 ALA 196 ALA 199 -0.57725 -190 ILE 197 ALA 199 -1.01320 -191 ILE 197 LYS 200 -0.53981 -192 GLU 198 LYS 200 -1.25102 -193 GLU 198 MET 201 -0.39624 -194 ALA 199 MET 201 -0.84164 -195 ALA 199 GLN 202 -0.38067 -196 LYS 200 GLN 202 -1.44017 -197 LYS 200 GLU 203 -0.52298 -198 MET 201 GLU 203 -1.22558 -199 MET 201 LEU 204 -0.59619 -200 GLN 202 LEU 204 -1.68815 -201 GLN 202 ALA 205 -0.86157 -202 GLU 203 ALA 205 -1.46754 -203 GLU 203 GLN 206 -0.38401 -204 LEU 204 GLN 206 -0.89459 -205 LEU 204 VAL 207 -0.31899 -206 ALA 205 VAL 207 -0.58184 -207 SER 208 LYS 210 -1.06550 -208 SER 208 LEU 211 -0.48377 -209 GLN 209 LEU 211 -1.02302 -210 GLN 209 MET 212 -0.41896 -211 LYS 210 MET 212 -1.17484 -212 LYS 210 GLU 213 -0.51038 -213 LEU 211 GLU 213 -1.33111 -214 LEU 211 ILE 214 -0.82991 -215 MET 212 ILE 214 -1.50913 -216 MET 212 ALA 215 -0.61001 -217 GLU 213 ALA 215 -0.94288 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.39116 - 2 VAL 7 ASN 28 -0.51815 - 3 PRO 9 LYS 27 -0.38231 - 4 LEU 10 ALA 26 -0.41426 - 5 LEU 10 GLY 56 -0.30458 - 6 SER 11 ILE 25 -0.65996 - 7 SER 11 GLN 55 -0.91560 - 8 LEU 12 THR 23 -0.47402 - 9 LEU 12 LEU 54 -0.71172 - 10 GLY 13 THR 22 -0.46842 - 11 GLY 13 VAL 53 -0.57086 - 12 ILE 14 MET 21 -0.43235 - 13 GLU 15 VAL 20 -0.84252 - 14 THR 16 GLY 18 -0.99684 - 15 GLY 19 ARG 60 -0.61320 - 16 VAL 20 LYS 59 -0.41447 - 17 PRO 32 ILE 91 -0.35683 - 18 THR 33 ASP 90 -0.50004 - 19 LYS 34 PHE 89 -0.49711 - 20 HIS 35 THR 88 -0.46122 - 21 SER 36 VAL 87 -0.36436 - 22 PHE 39 ARG 219 -0.65581 - 23 SER 40 LEU 220 -0.37996 - 24 GLU 43 ASN 45 -0.82896 - 25 GLU 43 PRO 79 -0.48653 - 26 SER 47 ASP 73 -0.34462 - 27 ALA 48 LEU 72 -0.49278 - 28 VAL 49 THR 223 -0.76183 - 29 SER 50 PHE 70 -0.86585 - 30 ILE 51 GLN 69 -1.00058 - 31 HIS 52 GLY 68 -0.54321 - 32 VAL 53 SER 66 -0.75925 - 33 LEU 54 LYS 65 -0.51992 - 34 GLN 55 ASN 64 -0.31001 - 35 ARG 60 ALA 62 -0.91469 - 36 ALA 61 ASP 63 -1.00785 - 37 ILE 85 ALA 101 -0.36335 - 38 PHE 89 HIS 98 -0.39235 - 39 ASP 90 LEU 97 -0.58886 - 40 ILE 91 ILE 96 -0.46240 - 41 ASP 92 ASP 94 -0.82339 - 42 GLY 95 LYS 115 -0.33012 - 43 ILE 96 ILE 114 -0.36452 - 44 LEU 97 THR 113 -0.60341 - 45 HIS 98 ILE 112 -0.64081 - 46 VAL 99 LYS 111 -0.52792 - 47 SER 100 GLN 110 -0.55549 - 48 LYS 102 GLY 107 -0.41271 - 49 ASP 103 ASN 105 -0.78184 - 50 LYS 115 SER 117 -0.87988 - 51 LEU 120 GLU 124 -0.45402 - 52 ASN 121 ASP 123 -1.02171 - 53 ASN 121 GLU 124 -0.59432 - 54 GLU 122 GLU 124 -1.42285 - 55 GLU 122 ILE 125 -0.62725 - 56 ASP 123 ILE 125 -1.26822 - 57 ASP 123 GLN 126 -0.60679 - 58 GLU 124 GLN 126 -1.61362 - 59 GLU 124 LYS 127 -0.66601 - 60 ILE 125 LYS 127 -1.28490 - 61 ILE 125 MET 128 -0.35413 - 62 GLN 126 MET 128 -1.08278 - 63 GLN 126 VAL 129 -0.58347 - 64 LYS 127 VAL 129 -1.50390 - 65 LYS 127 ARG 130 -0.50812 - 66 MET 128 ARG 130 -0.82125 - 67 MET 128 ASP 131 -0.46100 - 68 VAL 129 ASP 131 -1.11767 - 69 VAL 129 ALA 132 -0.31533 - 70 ARG 130 ALA 132 -0.61203 - 71 ARG 130 GLU 133 -0.30307 - 72 ASP 131 GLU 133 -1.37190 - 73 ASP 131 ALA 134 -0.43739 - 74 ALA 132 ALA 134 -0.88147 - 75 ALA 132 ASN 135 -0.50804 - 76 GLU 133 ASN 135 -1.25542 - 77 ASN 135 GLU 137 -1.38350 - 78 ASN 135 ALA 138 -0.55056 - 79 ALA 136 ALA 138 -1.02401 - 80 ALA 136 ASP 139 -0.46530 - 81 GLU 137 ASP 139 -1.40495 - 82 GLU 137 ARG 140 -0.49456 - 83 ALA 138 ARG 140 -1.12959 - 84 ALA 138 LYS 141 -0.59835 - 85 ASP 139 LYS 141 -1.34168 - 86 ASP 139 PHE 142 -0.48819 - 87 ARG 140 PHE 142 -0.86779 - 88 ARG 140 GLU 143 -0.55248 - 89 LYS 141 GLU 143 -1.57430 - 90 LYS 141 GLU 144 -0.41460 - 91 PHE 142 GLU 144 -0.81370 - 92 PHE 142 LEU 145 -0.34818 - 93 GLU 143 LEU 145 -1.43260 - 94 GLU 143 VAL 146 -0.40099 - 95 GLU 144 VAL 146 -0.75890 - 96 GLU 144 GLN 147 -0.36888 - 97 LEU 145 GLN 147 -1.12651 - 98 LEU 145 THR 148 -0.42318 - 99 VAL 146 THR 148 -0.76875 -100 VAL 146 ARG 149 -0.45980 -101 GLN 147 ARG 149 -1.16224 -102 GLN 147 ASN 150 -0.39675 -103 THR 148 ASN 150 -0.82252 -104 ARG 149 GLN 151 -1.30050 -105 ARG 149 GLY 152 -0.44641 -106 ASN 150 GLY 152 -1.02141 -107 ASN 150 ASP 153 -0.36461 -108 GLN 151 ASP 153 -1.12947 -109 GLN 151 HIS 154 -0.57727 -110 GLY 152 HIS 154 -1.67854 -111 GLY 152 LEU 155 -0.80965 -112 ASP 153 LEU 155 -1.37737 -113 ASP 153 LEU 156 -0.66034 -114 HIS 154 LEU 156 -1.21479 -115 HIS 154 HIS 157 -0.63072 -116 LEU 155 HIS 157 -1.09502 -117 LEU 155 SER 158 -0.51252 -118 LEU 156 SER 158 -0.91251 -119 LEU 156 THR 159 -0.47278 -120 HIS 157 THR 159 -0.91287 -121 SER 158 ARG 160 -0.57779 -122 SER 158 LYS 161 -0.40613 -123 THR 159 LYS 161 -1.34961 -124 THR 159 GLN 162 -0.36673 -125 ARG 160 GLN 162 -0.57921 -126 LYS 161 VAL 163 -1.20634 -127 LYS 161 GLU 164 -0.48718 -128 GLN 162 GLU 164 -1.03340 -129 GLN 162 GLU 165 -0.42249 -130 VAL 163 GLU 165 -1.31631 -131 VAL 163 ALA 166 -0.44243 -132 GLU 164 ALA 166 -1.12190 -133 ALA 166 ASP 168 -0.87725 -134 ALA 166 LYS 169 -0.42549 -135 GLY 167 LYS 169 -0.65931 -136 PRO 171 ASP 173 -1.30182 -137 PRO 171 ASP 174 -0.68989 -138 ALA 172 ASP 174 -1.39463 -139 ALA 172 LYS 175 -0.50652 -140 ASP 173 LYS 175 -0.89063 -141 ASP 174 THR 176 -0.80968 -142 ASP 174 ALA 177 -0.33952 -143 LYS 175 ALA 177 -0.94713 -144 LYS 175 ILE 178 -0.41947 -145 THR 176 ILE 178 -0.96233 -146 THR 176 GLU 179 -0.37117 -147 ALA 177 GLU 179 -0.97837 -148 ALA 177 SER 180 -0.48156 -149 ILE 178 SER 180 -1.32251 -150 ILE 178 ALA 181 -0.59722 -151 GLU 179 ALA 181 -1.16942 -152 GLU 179 LEU 182 -0.46212 -153 SER 180 LEU 182 -1.03690 -154 SER 180 THR 183 -0.43258 -155 ALA 181 THR 183 -1.09472 -156 ALA 181 ALA 184 -0.50236 -157 LEU 182 ALA 184 -1.17261 -158 LEU 182 LEU 185 -0.51598 -159 THR 183 LEU 185 -1.17009 -160 THR 183 GLU 186 -0.47121 -161 ALA 184 GLU 186 -1.20777 -162 ALA 184 THR 187 -0.67163 -163 LEU 185 THR 187 -1.49160 -164 LEU 185 ALA 188 -0.64208 -165 GLU 186 ALA 188 -1.18248 -166 GLU 186 LEU 189 -0.37539 -167 THR 187 LEU 189 -1.04031 -168 ALA 188 LYS 190 -0.64893 -169 ASP 193 ALA 195 -0.98487 -170 ASP 193 ALA 196 -0.39394 -171 LYS 194 ALA 196 -1.22155 -172 LYS 194 ILE 197 -0.60652 -173 ALA 195 ILE 197 -1.28489 -174 ALA 195 GLU 198 -0.82584 -175 ALA 196 GLU 198 -1.49617 -176 ALA 196 ALA 199 -0.57725 -177 ILE 197 ALA 199 -1.01320 -178 ILE 197 LYS 200 -0.53981 -179 GLU 198 LYS 200 -1.25102 -180 GLU 198 MET 201 -0.39624 -181 ALA 199 MET 201 -0.84164 -182 ALA 199 GLN 202 -0.38067 -183 LYS 200 GLN 202 -1.44017 -184 LYS 200 GLU 203 -0.52298 -185 MET 201 GLU 203 -1.22558 -186 MET 201 LEU 204 -0.59619 -187 GLN 202 LEU 204 -1.68815 -188 GLN 202 ALA 205 -0.86157 -189 GLU 203 ALA 205 -1.46754 -190 GLU 203 GLN 206 -0.38401 -191 LEU 204 GLN 206 -0.89459 -192 LEU 204 VAL 207 -0.31899 -193 ALA 205 VAL 207 -0.58184 -194 SER 208 LYS 210 -1.06550 -195 SER 208 LEU 211 -0.48377 -196 GLN 209 LEU 211 -1.02302 -197 GLN 209 MET 212 -0.41896 -198 LYS 210 MET 212 -1.17484 -199 LYS 210 GLU 213 -0.51038 -200 LEU 211 GLU 213 -1.33111 -201 LEU 211 ILE 214 -0.82991 -202 MET 212 ILE 214 -1.50913 -203 MET 212 ALA 215 -0.61001 -204 GLU 213 ALA 215 -0.94288 -Helix 1 121 135 -Helix 2 136 151 -Helix 3 152 160 -Helix 4 173 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 136 - helix 137 152 - helix 153 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.369202391897577 1 - roznica 0.368953137163536 1 - roznica 0.368707133284114 1 - roznica 0.368464557829324 1 - roznica 0.368225584300438 1 - roznica 0.367990381596693 1 - roznica 0.367759113502535 1 - roznica 0.367531938205762 1 - roznica 0.367309007850386 1 - roznica 0.367090468154404 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 THR 33 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ASN 218 - 75 PHE 39 PRO 83 - 76 PHE 39 GLN 84 - 77 PHE 39 ASN 218 - 78 PHE 39 ARG 219 - 79 PHE 39 LEU 220 - 80 SER 40 ARG 80 - 81 SER 40 GLY 81 - 82 SER 40 MET 82 - 83 SER 40 PRO 83 - 84 SER 40 ARG 219 - 85 SER 40 LEU 220 - 86 THR 41 ARG 80 - 87 THR 41 LEU 220 - 88 THR 41 LEU 221 - 89 ALA 42 ARG 80 - 90 GLU 43 ASN 45 - 91 GLU 43 PRO 79 - 92 ASP 44 GLN 46 - 93 ASP 44 PRO 77 - 94 ASP 44 ALA 78 - 95 ASP 44 PRO 79 - 96 ASN 45 SER 47 - 97 ASN 45 PRO 77 - 98 GLN 46 ALA 48 - 99 SER 47 ASP 73 -100 SER 47 GLY 74 -101 ALA 48 ASN 71 -102 ALA 48 LEU 72 -103 ALA 48 ASP 73 -104 ALA 48 THR 223 -105 VAL 49 PHE 70 -106 VAL 49 ASN 71 -107 VAL 49 LEU 222 -108 VAL 49 THR 223 -109 SER 50 GLN 69 -110 SER 50 PHE 70 -111 SER 50 ASN 71 -112 ILE 51 GLY 68 -113 ILE 51 GLN 69 -114 ILE 51 PHE 70 -115 HIS 52 SER 66 -116 HIS 52 LEU 67 -117 HIS 52 GLY 68 -118 HIS 52 GLN 69 -119 VAL 53 LYS 65 -120 VAL 53 SER 66 -121 VAL 53 LEU 67 -122 LEU 54 ASN 64 -123 LEU 54 LYS 65 -124 LEU 54 SER 66 -125 GLN 55 ASN 64 -126 GLY 56 ARG 58 -127 GLU 57 LYS 59 -128 ARG 58 ARG 60 -129 LYS 59 ALA 61 -130 ARG 60 ALA 62 -131 ARG 60 ASP 63 -132 ALA 61 ASP 63 -133 ALA 62 ASN 64 -134 LYS 65 LEU 67 -135 SER 66 GLY 68 -136 ILE 75 PRO 77 -137 ALA 78 ARG 80 -138 PRO 79 GLY 81 -139 ARG 80 MET 82 -140 GLY 81 PRO 83 -141 ILE 85 ALA 101 -142 ILE 85 LYS 102 -143 GLU 86 SER 100 -144 GLU 86 ALA 101 -145 VAL 87 VAL 99 -146 VAL 87 SER 100 -147 THR 88 HIS 98 -148 THR 88 VAL 99 -149 PHE 89 LEU 97 -150 PHE 89 HIS 98 -151 ASP 90 ILE 96 -152 ASP 90 LEU 97 -153 ILE 91 ALA 93 -154 ILE 91 ASP 94 -155 ILE 91 GLY 95 -156 ILE 91 ILE 96 -157 ILE 91 LEU 97 -158 ASP 92 ASP 94 -159 ASP 92 GLY 95 -160 ALA 93 GLY 95 -161 ASP 94 ILE 96 -162 GLY 95 LYS 115 -163 ILE 96 THR 113 -164 ILE 96 ILE 114 -165 ILE 96 LYS 115 -166 LEU 97 ILE 112 -167 LEU 97 THR 113 -168 HIS 98 LYS 111 -169 HIS 98 ILE 112 -170 HIS 98 THR 113 -171 VAL 99 GLN 110 -172 VAL 99 LYS 111 -173 SER 100 GLU 109 -174 SER 100 GLN 110 -175 ALA 101 LYS 108 -176 ALA 101 GLU 109 -177 LYS 102 LYS 104 -178 LYS 102 SER 106 -179 LYS 102 GLY 107 -180 LYS 102 LYS 108 -181 ASP 103 ASN 105 -182 ASP 103 SER 106 -183 LYS 104 SER 106 -184 ASN 105 GLY 107 -185 ILE 114 ALA 116 -186 LYS 115 SER 117 -187 ALA 116 SER 118 -188 LEU 120 GLU 122 -189 LEU 120 ASP 123 -190 LEU 120 GLU 124 -191 ASN 121 ASP 123 -192 ASN 121 GLU 124 -193 ASN 121 ILE 125 -194 GLU 122 GLU 124 -195 GLU 122 ILE 125 -196 GLU 122 GLN 126 -197 ASP 123 ILE 125 -198 ASP 123 GLN 126 -199 ASP 123 LYS 127 -200 GLU 124 GLN 126 -201 GLU 124 LYS 127 -202 ILE 125 LYS 127 -203 ILE 125 MET 128 -204 GLN 126 MET 128 -205 GLN 126 VAL 129 -206 GLN 126 ARG 130 -207 LYS 127 VAL 129 -208 LYS 127 ARG 130 -209 LYS 127 ASP 131 -210 MET 128 ARG 130 -211 MET 128 ASP 131 -212 MET 128 ALA 132 -213 VAL 129 ASP 131 -214 VAL 129 ALA 132 -215 ARG 130 ALA 132 -216 ARG 130 GLU 133 -217 ASP 131 GLU 133 -218 ASP 131 ALA 134 -219 ASP 131 ASN 135 -220 ALA 132 ALA 134 -221 ALA 132 ASN 135 -222 GLU 133 ASN 135 -223 ALA 134 ALA 136 -224 ASN 135 GLU 137 -225 ASN 135 ALA 138 -226 ASN 135 ASP 139 -227 ALA 136 ALA 138 -228 ALA 136 ASP 139 -229 GLU 137 ASP 139 -230 GLU 137 ARG 140 -231 GLU 137 LYS 141 -232 ALA 138 ARG 140 -233 ALA 138 LYS 141 -234 ALA 138 PHE 142 -235 ASP 139 LYS 141 -236 ASP 139 PHE 142 -237 ASP 139 GLU 143 -238 ARG 140 PHE 142 -239 ARG 140 GLU 143 -240 LYS 141 GLU 143 -241 LYS 141 GLU 144 -242 PHE 142 GLU 144 -243 PHE 142 LEU 145 -244 GLU 143 LEU 145 -245 GLU 143 VAL 146 -246 GLU 144 VAL 146 -247 GLU 144 GLN 147 -248 LEU 145 GLN 147 -249 LEU 145 THR 148 -250 LEU 145 ARG 149 -251 VAL 146 THR 148 -252 VAL 146 ARG 149 -253 VAL 146 ASN 150 -254 GLN 147 ARG 149 -255 GLN 147 ASN 150 -256 THR 148 ASN 150 -257 THR 148 GLN 151 -258 ARG 149 GLN 151 -259 ARG 149 GLY 152 -260 ASN 150 GLY 152 -261 ASN 150 ASP 153 -262 GLN 151 ASP 153 -263 GLN 151 HIS 154 -264 GLN 151 LEU 155 -265 GLY 152 HIS 154 -266 GLY 152 LEU 155 -267 GLY 152 LEU 156 -268 ASP 153 LEU 155 -269 ASP 153 LEU 156 -270 ASP 153 HIS 157 -271 HIS 154 LEU 156 -272 HIS 154 HIS 157 -273 HIS 154 SER 158 -274 LEU 155 HIS 157 -275 LEU 155 SER 158 -276 LEU 155 THR 159 -277 LEU 156 SER 158 -278 LEU 156 THR 159 -279 HIS 157 THR 159 -280 HIS 157 ARG 160 -281 SER 158 ARG 160 -282 SER 158 LYS 161 -283 SER 158 GLN 162 -284 THR 159 LYS 161 -285 THR 159 GLN 162 -286 ARG 160 GLN 162 -287 ARG 160 VAL 163 -288 LYS 161 VAL 163 -289 LYS 161 GLU 164 -290 GLN 162 GLU 164 -291 GLN 162 GLU 165 -292 VAL 163 GLU 165 -293 VAL 163 ALA 166 -294 GLU 164 ALA 166 -295 GLU 165 GLY 167 -296 ALA 166 ASP 168 -297 ALA 166 LYS 169 -298 GLY 167 LYS 169 -299 ASP 168 LEU 170 -300 LEU 170 ALA 172 -301 LEU 170 ASP 173 -302 LEU 170 ASP 174 -303 PRO 171 ASP 173 -304 PRO 171 ASP 174 -305 PRO 171 LYS 175 -306 ALA 172 ASP 174 -307 ALA 172 LYS 175 -308 ASP 173 LYS 175 -309 ASP 173 THR 176 -310 ASP 174 THR 176 -311 ASP 174 ALA 177 -312 LYS 175 ALA 177 -313 LYS 175 ILE 178 -314 THR 176 ILE 178 -315 THR 176 GLU 179 -316 ALA 177 GLU 179 -317 ALA 177 SER 180 -318 ALA 177 ALA 181 -319 ILE 178 SER 180 -320 ILE 178 ALA 181 -321 ILE 178 LEU 182 -322 GLU 179 ALA 181 -323 GLU 179 LEU 182 -324 SER 180 LEU 182 -325 SER 180 THR 183 -326 ALA 181 THR 183 -327 ALA 181 ALA 184 -328 ALA 181 LEU 185 -329 LEU 182 ALA 184 -330 LEU 182 LEU 185 -331 THR 183 LEU 185 -332 THR 183 GLU 186 -333 THR 183 THR 187 -334 ALA 184 GLU 186 -335 ALA 184 THR 187 -336 ALA 184 ALA 188 -337 LEU 185 THR 187 -338 LEU 185 ALA 188 -339 GLU 186 ALA 188 -340 GLU 186 LEU 189 -341 THR 187 LEU 189 -342 THR 187 LYS 190 -343 ALA 188 LYS 190 -344 LEU 189 GLY 191 -345 GLY 191 ASP 193 -346 GLU 192 LYS 194 -347 ASP 193 ALA 195 -348 ASP 193 ALA 196 -349 LYS 194 ALA 196 -350 LYS 194 ILE 197 -351 LYS 194 GLU 198 -352 ALA 195 ILE 197 -353 ALA 195 GLU 198 -354 ALA 195 ALA 199 -355 ALA 196 GLU 198 -356 ALA 196 ALA 199 -357 ALA 196 LYS 200 -358 ILE 197 ALA 199 -359 ILE 197 LYS 200 -360 ILE 197 MET 201 -361 GLU 198 LYS 200 -362 GLU 198 MET 201 -363 ALA 199 MET 201 -364 ALA 199 GLN 202 -365 LYS 200 GLN 202 -366 LYS 200 GLU 203 -367 MET 201 GLU 203 -368 MET 201 LEU 204 -369 MET 201 ALA 205 -370 GLN 202 LEU 204 -371 GLN 202 ALA 205 -372 GLN 202 GLN 206 -373 GLU 203 ALA 205 -374 GLU 203 GLN 206 -375 LEU 204 GLN 206 -376 LEU 204 VAL 207 -377 ALA 205 VAL 207 -378 GLN 206 SER 208 -379 VAL 207 GLN 209 -380 SER 208 LYS 210 -381 SER 208 LEU 211 -382 GLN 209 LEU 211 -383 GLN 209 MET 212 -384 LYS 210 MET 212 -385 LYS 210 GLU 213 -386 LYS 210 ILE 214 -387 LEU 211 GLU 213 -388 LEU 211 ILE 214 -389 LEU 211 ALA 215 -390 MET 212 ILE 214 -391 MET 212 ALA 215 -392 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.355399593774 - VDW energy between peptide-group centers: -391.773812547177 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.38936 - 2 VAL 7 ASN 28 -0.51468 - 3 VAL 7 THR 29 -0.51017 - 4 PRO 9 LYS 27 -0.38213 - 5 LEU 10 ALA 26 -0.41447 - 6 LEU 10 GLN 55 -0.49172 - 7 LEU 10 GLY 56 -0.30279 - 8 SER 11 ILE 25 -0.65735 - 9 SER 11 GLN 55 -0.92260 - 10 LEU 12 THR 23 -0.47332 - 11 LEU 12 LEU 24 -0.37470 - 12 LEU 12 LEU 54 -0.71564 - 13 GLY 13 MET 21 -0.36380 - 14 GLY 13 THR 22 -0.46745 - 15 GLY 13 VAL 53 -0.57526 - 16 ILE 14 MET 21 -0.43055 - 17 GLU 15 GLY 19 -0.38057 - 18 GLU 15 VAL 20 -0.84847 - 19 THR 16 GLY 18 -0.98764 - 20 GLY 19 ARG 60 -0.61069 - 21 VAL 20 LYS 59 -0.41235 - 22 VAL 20 ARG 60 -0.53525 - 23 PRO 32 ILE 91 -0.35866 - 24 THR 33 ASP 90 -0.50112 - 25 LYS 34 THR 88 -0.30165 - 26 LYS 34 PHE 89 -0.50032 - 27 HIS 35 THR 88 -0.46473 - 28 SER 36 VAL 87 -0.36273 - 29 PHE 39 ARG 219 -0.64951 - 30 SER 40 LEU 220 -0.37978 - 31 THR 41 LEU 220 -0.34489 - 32 GLU 43 ASN 45 -0.83889 - 33 GLU 43 PRO 79 -0.47112 - 34 SER 47 ASP 73 -0.34617 - 35 SER 47 GLY 74 -0.33746 - 36 ALA 48 LEU 72 -0.49201 - 37 VAL 49 THR 223 -0.76674 - 38 SER 50 PHE 70 -0.87021 - 39 ILE 51 GLN 69 -0.99979 - 40 HIS 52 GLY 68 -0.54132 - 41 VAL 53 SER 66 -0.74894 - 42 LEU 54 ASN 64 -0.32504 - 43 LEU 54 LYS 65 -0.51768 - 44 GLN 55 ASN 64 -0.31207 - 45 ARG 60 ALA 62 -0.91804 - 46 ALA 61 ASP 63 -1.00719 - 47 ILE 85 ALA 101 -0.36037 - 48 GLU 86 ALA 101 -0.33668 - 49 PHE 89 HIS 98 -0.39114 - 50 ASP 90 LEU 97 -0.58701 - 51 ILE 91 GLY 95 -0.43554 - 52 ILE 91 ILE 96 -0.46207 - 53 ASP 92 ASP 94 -0.82147 - 54 GLY 95 LYS 115 -0.33403 - 55 ILE 96 ILE 114 -0.36543 - 56 LEU 97 THR 113 -0.60260 - 57 HIS 98 ILE 112 -0.64434 - 58 VAL 99 LYS 111 -0.53020 - 59 SER 100 GLU 109 -0.33564 - 60 SER 100 GLN 110 -0.55562 - 61 LYS 102 GLY 107 -0.40763 - 62 ASP 103 ASN 105 -0.78317 - 63 LYS 115 SER 117 -0.87618 - 64 LEU 120 GLU 124 -0.44810 - 65 ASN 121 ASP 123 -1.01444 - 66 ASN 121 GLU 124 -0.58097 - 67 GLU 122 GLU 124 -1.38283 - 68 GLU 122 ILE 125 -0.62692 - 69 ASP 123 ILE 125 -1.29775 - 70 ASP 123 GLN 126 -0.61788 - 71 GLU 124 GLN 126 -1.64387 - 72 GLU 124 LYS 127 -0.66792 - 73 ILE 125 LYS 127 -1.25847 - 74 ILE 125 MET 128 -0.35098 - 75 GLN 126 MET 128 -1.05551 - 76 GLN 126 VAL 129 -0.57256 - 77 LYS 127 VAL 129 -1.51754 - 78 LYS 127 ARG 130 -0.51136 - 79 MET 128 ARG 130 -0.82302 - 80 MET 128 ASP 131 -0.46354 - 81 VAL 129 ASP 131 -1.12563 - 82 VAL 129 ALA 132 -0.32099 - 83 ARG 130 ALA 132 -0.62413 - 84 ARG 130 GLU 133 -0.30943 - 85 ASP 131 GLU 133 -1.38556 - 86 ASP 131 ALA 134 -0.43746 - 87 ALA 132 ALA 134 -0.87970 - 88 ALA 132 ASN 135 -0.49408 - 89 GLU 133 ASN 135 -1.20780 - 90 ASN 135 GLU 137 -1.40736 - 91 ASN 135 ALA 138 -0.55598 - 92 ALA 136 ALA 138 -1.01291 - 93 ALA 136 ASP 139 -0.46008 - 94 GLU 137 ASP 139 -1.36914 - 95 GLU 137 ARG 140 -0.48620 - 96 ALA 138 ARG 140 -1.13356 - 97 ALA 138 LYS 141 -0.60061 - 98 ASP 139 LYS 141 -1.34605 - 99 ASP 139 PHE 142 -0.50086 -100 ARG 140 PHE 142 -0.89097 -101 ARG 140 GLU 143 -0.55903 -102 LYS 141 GLU 143 -1.57360 -103 LYS 141 GLU 144 -0.41228 -104 PHE 142 GLU 144 -0.80657 -105 PHE 142 LEU 145 -0.34359 -106 GLU 143 LEU 145 -1.40159 -107 GLU 143 VAL 146 -0.39715 -108 GLU 144 VAL 146 -0.76544 -109 GLU 144 GLN 147 -0.36925 -110 LEU 145 GLN 147 -1.11955 -111 LEU 145 THR 148 -0.42601 -112 VAL 146 THR 148 -0.77618 -113 VAL 146 ARG 149 -0.46308 -114 GLN 147 ARG 149 -1.16110 -115 GLN 147 ASN 150 -0.39758 -116 THR 148 ASN 150 -0.82654 -117 ARG 149 GLN 151 -1.26918 -118 ARG 149 GLY 152 -0.44200 -119 ASN 150 GLY 152 -1.02015 -120 ASN 150 ASP 153 -0.36662 -121 GLN 151 ASP 153 -1.14340 -122 GLN 151 HIS 154 -0.57914 -123 GLY 152 HIS 154 -1.65897 -124 GLY 152 LEU 155 -0.80718 -125 ASP 153 LEU 155 -1.37031 -126 ASP 153 LEU 156 -0.66170 -127 HIS 154 LEU 156 -1.22208 -128 HIS 154 HIS 157 -0.63437 -129 LEU 155 HIS 157 -1.09445 -130 LEU 155 SER 158 -0.51338 -131 LEU 156 SER 158 -0.91232 -132 LEU 156 THR 159 -0.46703 -133 HIS 157 THR 159 -0.90585 -134 SER 158 ARG 160 -0.58381 -135 SER 158 LYS 161 -0.41234 -136 THR 159 LYS 161 -1.37044 -137 THR 159 GLN 162 -0.36883 -138 ARG 160 GLN 162 -0.57882 -139 LYS 161 VAL 163 -1.18974 -140 LYS 161 GLU 164 -0.48747 -141 GLN 162 GLU 164 -1.05193 -142 GLN 162 GLU 165 -0.43008 -143 VAL 163 GLU 165 -1.33658 -144 VAL 163 ALA 166 -0.44480 -145 GLU 164 ALA 166 -1.09846 -146 ALA 166 ASP 168 -0.87844 -147 ALA 166 LYS 169 -0.42478 -148 GLY 167 LYS 169 -0.65451 -149 PRO 171 ASP 173 -1.29796 -150 PRO 171 ASP 174 -0.69235 -151 ALA 172 ASP 174 -1.40672 -152 ALA 172 LYS 175 -0.51040 -153 ASP 173 LYS 175 -0.89766 -154 ASP 174 THR 176 -0.80393 -155 ASP 174 ALA 177 -0.34143 -156 LYS 175 ALA 177 -0.95891 -157 LYS 175 ILE 178 -0.42204 -158 THR 176 ILE 178 -0.96530 -159 THR 176 GLU 179 -0.36957 -160 ALA 177 GLU 179 -0.97274 -161 ALA 177 SER 180 -0.47234 -162 ILE 178 SER 180 -1.29726 -163 ILE 178 ALA 181 -0.58947 -164 GLU 179 ALA 181 -1.17006 -165 GLU 179 LEU 182 -0.46363 -166 SER 180 LEU 182 -1.03849 -167 SER 180 THR 183 -0.43684 -168 ALA 181 THR 183 -1.09899 -169 ALA 181 ALA 184 -0.50478 -170 LEU 182 ALA 184 -1.17180 -171 LEU 182 LEU 185 -0.51626 -172 THR 183 LEU 185 -1.16664 -173 THR 183 GLU 186 -0.47491 -174 ALA 184 GLU 186 -1.22093 -175 ALA 184 THR 187 -0.67498 -176 LEU 185 THR 187 -1.49553 -177 LEU 185 ALA 188 -0.64345 -178 GLU 186 ALA 188 -1.17886 -179 GLU 186 LEU 189 -0.37558 -180 THR 187 LEU 189 -1.05061 -181 ALA 188 LYS 190 -0.64728 -182 ASP 193 ALA 195 -0.98139 -183 ASP 193 ALA 196 -0.39343 -184 LYS 194 ALA 196 -1.22747 -185 LYS 194 ILE 197 -0.60643 -186 ALA 195 ILE 197 -1.27917 -187 ALA 195 GLU 198 -0.82810 -188 ALA 196 GLU 198 -1.50591 -189 ALA 196 ALA 199 -0.58465 -190 ILE 197 ALA 199 -1.02399 -191 ILE 197 LYS 200 -0.54428 -192 GLU 198 LYS 200 -1.25617 -193 GLU 198 MET 201 -0.39871 -194 ALA 199 MET 201 -0.84653 -195 ALA 199 GLN 202 -0.37953 -196 LYS 200 GLN 202 -1.43879 -197 LYS 200 GLU 203 -0.52163 -198 MET 201 GLU 203 -1.22030 -199 MET 201 LEU 204 -0.59499 -200 GLN 202 LEU 204 -1.70032 -201 GLN 202 ALA 205 -0.85951 -202 GLU 203 ALA 205 -1.45488 -203 GLU 203 GLN 206 -0.38323 -204 LEU 204 GLN 206 -0.89861 -205 LEU 204 VAL 207 -0.31561 -206 ALA 205 VAL 207 -0.57354 -207 SER 208 LYS 210 -1.07419 -208 SER 208 LEU 211 -0.49127 -209 GLN 209 LEU 211 -1.02756 -210 GLN 209 MET 212 -0.42079 -211 LYS 210 MET 212 -1.17783 -212 LYS 210 GLU 213 -0.50703 -213 LEU 211 GLU 213 -1.31570 -214 LEU 211 ILE 214 -0.83182 -215 MET 212 ILE 214 -1.52292 -216 MET 212 ALA 215 -0.61311 -217 GLU 213 ALA 215 -0.94930 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.38936 - 2 VAL 7 ASN 28 -0.51468 - 3 PRO 9 LYS 27 -0.38213 - 4 LEU 10 ALA 26 -0.41447 - 5 LEU 10 GLY 56 -0.30279 - 6 SER 11 ILE 25 -0.65735 - 7 SER 11 GLN 55 -0.92260 - 8 LEU 12 THR 23 -0.47332 - 9 LEU 12 LEU 54 -0.71564 - 10 GLY 13 THR 22 -0.46745 - 11 GLY 13 VAL 53 -0.57526 - 12 ILE 14 MET 21 -0.43055 - 13 GLU 15 VAL 20 -0.84847 - 14 THR 16 GLY 18 -0.98764 - 15 GLY 19 ARG 60 -0.61069 - 16 VAL 20 LYS 59 -0.41235 - 17 PRO 32 ILE 91 -0.35866 - 18 THR 33 ASP 90 -0.50112 - 19 LYS 34 PHE 89 -0.50032 - 20 HIS 35 THR 88 -0.46473 - 21 SER 36 VAL 87 -0.36273 - 22 PHE 39 ARG 219 -0.64951 - 23 SER 40 LEU 220 -0.37978 - 24 GLU 43 ASN 45 -0.83889 - 25 GLU 43 PRO 79 -0.47112 - 26 SER 47 ASP 73 -0.34617 - 27 ALA 48 LEU 72 -0.49201 - 28 VAL 49 THR 223 -0.76674 - 29 SER 50 PHE 70 -0.87021 - 30 ILE 51 GLN 69 -0.99979 - 31 HIS 52 GLY 68 -0.54132 - 32 VAL 53 SER 66 -0.74894 - 33 LEU 54 LYS 65 -0.51768 - 34 GLN 55 ASN 64 -0.31207 - 35 ARG 60 ALA 62 -0.91804 - 36 ALA 61 ASP 63 -1.00719 - 37 ILE 85 ALA 101 -0.36037 - 38 PHE 89 HIS 98 -0.39114 - 39 ASP 90 LEU 97 -0.58701 - 40 ILE 91 ILE 96 -0.46207 - 41 ASP 92 ASP 94 -0.82147 - 42 GLY 95 LYS 115 -0.33403 - 43 ILE 96 ILE 114 -0.36543 - 44 LEU 97 THR 113 -0.60260 - 45 HIS 98 ILE 112 -0.64434 - 46 VAL 99 LYS 111 -0.53020 - 47 SER 100 GLN 110 -0.55562 - 48 LYS 102 GLY 107 -0.40763 - 49 ASP 103 ASN 105 -0.78317 - 50 LYS 115 SER 117 -0.87618 - 51 LEU 120 GLU 124 -0.44810 - 52 ASN 121 ASP 123 -1.01444 - 53 ASN 121 GLU 124 -0.58097 - 54 GLU 122 GLU 124 -1.38283 - 55 GLU 122 ILE 125 -0.62692 - 56 ASP 123 ILE 125 -1.29775 - 57 ASP 123 GLN 126 -0.61788 - 58 GLU 124 GLN 126 -1.64387 - 59 GLU 124 LYS 127 -0.66792 - 60 ILE 125 LYS 127 -1.25847 - 61 ILE 125 MET 128 -0.35098 - 62 GLN 126 MET 128 -1.05551 - 63 GLN 126 VAL 129 -0.57256 - 64 LYS 127 VAL 129 -1.51754 - 65 LYS 127 ARG 130 -0.51136 - 66 MET 128 ARG 130 -0.82302 - 67 MET 128 ASP 131 -0.46354 - 68 VAL 129 ASP 131 -1.12563 - 69 VAL 129 ALA 132 -0.32099 - 70 ARG 130 ALA 132 -0.62413 - 71 ARG 130 GLU 133 -0.30943 - 72 ASP 131 GLU 133 -1.38556 - 73 ASP 131 ALA 134 -0.43746 - 74 ALA 132 ALA 134 -0.87970 - 75 ALA 132 ASN 135 -0.49408 - 76 GLU 133 ASN 135 -1.20780 - 77 ASN 135 GLU 137 -1.40736 - 78 ASN 135 ALA 138 -0.55598 - 79 ALA 136 ALA 138 -1.01291 - 80 ALA 136 ASP 139 -0.46008 - 81 GLU 137 ASP 139 -1.36914 - 82 GLU 137 ARG 140 -0.48620 - 83 ALA 138 ARG 140 -1.13356 - 84 ALA 138 LYS 141 -0.60061 - 85 ASP 139 LYS 141 -1.34605 - 86 ASP 139 PHE 142 -0.50086 - 87 ARG 140 PHE 142 -0.89097 - 88 ARG 140 GLU 143 -0.55903 - 89 LYS 141 GLU 143 -1.57360 - 90 LYS 141 GLU 144 -0.41228 - 91 PHE 142 GLU 144 -0.80657 - 92 PHE 142 LEU 145 -0.34359 - 93 GLU 143 LEU 145 -1.40159 - 94 GLU 143 VAL 146 -0.39715 - 95 GLU 144 VAL 146 -0.76544 - 96 GLU 144 GLN 147 -0.36925 - 97 LEU 145 GLN 147 -1.11955 - 98 LEU 145 THR 148 -0.42601 - 99 VAL 146 THR 148 -0.77618 -100 VAL 146 ARG 149 -0.46308 -101 GLN 147 ARG 149 -1.16110 -102 GLN 147 ASN 150 -0.39758 -103 THR 148 ASN 150 -0.82654 -104 ARG 149 GLN 151 -1.26918 -105 ARG 149 GLY 152 -0.44200 -106 ASN 150 GLY 152 -1.02015 -107 ASN 150 ASP 153 -0.36662 -108 GLN 151 ASP 153 -1.14340 -109 GLN 151 HIS 154 -0.57914 -110 GLY 152 HIS 154 -1.65897 -111 GLY 152 LEU 155 -0.80718 -112 ASP 153 LEU 155 -1.37031 -113 ASP 153 LEU 156 -0.66170 -114 HIS 154 LEU 156 -1.22208 -115 HIS 154 HIS 157 -0.63437 -116 LEU 155 HIS 157 -1.09445 -117 LEU 155 SER 158 -0.51338 -118 LEU 156 SER 158 -0.91232 -119 LEU 156 THR 159 -0.46703 -120 HIS 157 THR 159 -0.90585 -121 SER 158 ARG 160 -0.58381 -122 SER 158 LYS 161 -0.41234 -123 THR 159 LYS 161 -1.37044 -124 THR 159 GLN 162 -0.36883 -125 ARG 160 GLN 162 -0.57882 -126 LYS 161 VAL 163 -1.18974 -127 LYS 161 GLU 164 -0.48747 -128 GLN 162 GLU 164 -1.05193 -129 GLN 162 GLU 165 -0.43008 -130 VAL 163 GLU 165 -1.33658 -131 VAL 163 ALA 166 -0.44480 -132 GLU 164 ALA 166 -1.09846 -133 ALA 166 ASP 168 -0.87844 -134 ALA 166 LYS 169 -0.42478 -135 GLY 167 LYS 169 -0.65451 -136 PRO 171 ASP 173 -1.29796 -137 PRO 171 ASP 174 -0.69235 -138 ALA 172 ASP 174 -1.40672 -139 ALA 172 LYS 175 -0.51040 -140 ASP 173 LYS 175 -0.89766 -141 ASP 174 THR 176 -0.80393 -142 ASP 174 ALA 177 -0.34143 -143 LYS 175 ALA 177 -0.95891 -144 LYS 175 ILE 178 -0.42204 -145 THR 176 ILE 178 -0.96530 -146 THR 176 GLU 179 -0.36957 -147 ALA 177 GLU 179 -0.97274 -148 ALA 177 SER 180 -0.47234 -149 ILE 178 SER 180 -1.29726 -150 ILE 178 ALA 181 -0.58947 -151 GLU 179 ALA 181 -1.17006 -152 GLU 179 LEU 182 -0.46363 -153 SER 180 LEU 182 -1.03849 -154 SER 180 THR 183 -0.43684 -155 ALA 181 THR 183 -1.09899 -156 ALA 181 ALA 184 -0.50478 -157 LEU 182 ALA 184 -1.17180 -158 LEU 182 LEU 185 -0.51626 -159 THR 183 LEU 185 -1.16664 -160 THR 183 GLU 186 -0.47491 -161 ALA 184 GLU 186 -1.22093 -162 ALA 184 THR 187 -0.67498 -163 LEU 185 THR 187 -1.49553 -164 LEU 185 ALA 188 -0.64345 -165 GLU 186 ALA 188 -1.17886 -166 GLU 186 LEU 189 -0.37558 -167 THR 187 LEU 189 -1.05061 -168 ALA 188 LYS 190 -0.64728 -169 ASP 193 ALA 195 -0.98139 -170 ASP 193 ALA 196 -0.39343 -171 LYS 194 ALA 196 -1.22747 -172 LYS 194 ILE 197 -0.60643 -173 ALA 195 ILE 197 -1.27917 -174 ALA 195 GLU 198 -0.82810 -175 ALA 196 GLU 198 -1.50591 -176 ALA 196 ALA 199 -0.58465 -177 ILE 197 ALA 199 -1.02399 -178 ILE 197 LYS 200 -0.54428 -179 GLU 198 LYS 200 -1.25617 -180 GLU 198 MET 201 -0.39871 -181 ALA 199 MET 201 -0.84653 -182 ALA 199 GLN 202 -0.37953 -183 LYS 200 GLN 202 -1.43879 -184 LYS 200 GLU 203 -0.52163 -185 MET 201 GLU 203 -1.22030 -186 MET 201 LEU 204 -0.59499 -187 GLN 202 LEU 204 -1.70032 -188 GLN 202 ALA 205 -0.85951 -189 GLU 203 ALA 205 -1.45488 -190 GLU 203 GLN 206 -0.38323 -191 LEU 204 GLN 206 -0.89861 -192 LEU 204 VAL 207 -0.31561 -193 ALA 205 VAL 207 -0.57354 -194 SER 208 LYS 210 -1.07419 -195 SER 208 LEU 211 -0.49127 -196 GLN 209 LEU 211 -1.02756 -197 GLN 209 MET 212 -0.42079 -198 LYS 210 MET 212 -1.17783 -199 LYS 210 GLU 213 -0.50703 -200 LEU 211 GLU 213 -1.31570 -201 LEU 211 ILE 214 -0.83182 -202 MET 212 ILE 214 -1.52292 -203 MET 212 ALA 215 -0.61311 -204 GLU 213 ALA 215 -0.94930 -Helix 1 121 135 -Helix 2 136 151 -Helix 3 152 160 -Helix 4 173 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 136 - helix 137 152 - helix 153 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.366876358231763 1 - roznica 0.366666910230995 1 - roznica 0.366462249020407 1 - roznica 0.366262492148212 1 - roznica 0.366067749810124 1 - roznica 0.365878124907915 1 - roznica 0.365693713182258 1 - roznica 0.365514603437441 1 - roznica 0.365340877840830 1 - roznica 0.365172612294503 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 ASN 28 - 6 VAL 7 THR 29 - 7 VAL 7 THR 30 - 8 THR 8 LEU 10 - 9 THR 8 LYS 27 - 10 THR 8 ASN 28 - 11 PRO 9 LYS 27 - 12 LEU 10 ILE 25 - 13 LEU 10 ALA 26 - 14 LEU 10 LYS 27 - 15 LEU 10 GLN 55 - 16 LEU 10 GLY 56 - 17 SER 11 THR 23 - 18 SER 11 LEU 24 - 19 SER 11 ILE 25 - 20 SER 11 ALA 26 - 21 SER 11 LEU 54 - 22 SER 11 GLN 55 - 23 SER 11 GLY 56 - 24 LEU 12 THR 22 - 25 LEU 12 THR 23 - 26 LEU 12 LEU 24 - 27 LEU 12 VAL 53 - 28 LEU 12 LEU 54 - 29 LEU 12 GLN 55 - 30 GLY 13 MET 21 - 31 GLY 13 THR 22 - 32 GLY 13 THR 23 - 33 GLY 13 HIS 52 - 34 GLY 13 VAL 53 - 35 GLY 13 LEU 54 - 36 ILE 14 VAL 20 - 37 ILE 14 MET 21 - 38 ILE 14 HIS 52 - 39 GLU 15 MET 17 - 40 GLU 15 GLY 18 - 41 GLU 15 GLY 19 - 42 GLU 15 VAL 20 - 43 GLU 15 MET 21 - 44 GLU 15 LEU 221 - 45 THR 16 GLY 18 - 46 THR 16 GLY 19 - 47 THR 16 LEU 220 - 48 THR 16 LEU 221 - 49 MET 17 GLY 19 - 50 GLY 19 LYS 59 - 51 GLY 19 ARG 60 - 52 VAL 20 LYS 59 - 53 VAL 20 ARG 60 - 54 THR 23 ILE 25 - 55 ALA 26 ASN 28 - 56 LYS 27 THR 29 - 57 THR 30 PRO 32 - 58 ILE 31 THR 33 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 ARG 80 - 86 THR 41 LEU 220 - 87 THR 41 LEU 221 - 88 ALA 42 ARG 80 - 89 GLU 43 ASN 45 - 90 GLU 43 PRO 79 - 91 ASP 44 GLN 46 - 92 ASP 44 PRO 77 - 93 ASP 44 ALA 78 - 94 ASP 44 PRO 79 - 95 ASN 45 SER 47 - 96 ASN 45 PRO 77 - 97 GLN 46 ALA 48 - 98 SER 47 ASP 73 - 99 SER 47 GLY 74 -100 ALA 48 ASN 71 -101 ALA 48 LEU 72 -102 ALA 48 ASP 73 -103 ALA 48 THR 223 -104 VAL 49 PHE 70 -105 VAL 49 ASN 71 -106 VAL 49 LEU 222 -107 VAL 49 THR 223 -108 SER 50 GLN 69 -109 SER 50 PHE 70 -110 SER 50 ASN 71 -111 ILE 51 GLY 68 -112 ILE 51 GLN 69 -113 ILE 51 PHE 70 -114 HIS 52 SER 66 -115 HIS 52 LEU 67 -116 HIS 52 GLY 68 -117 HIS 52 GLN 69 -118 VAL 53 LYS 65 -119 VAL 53 SER 66 -120 VAL 53 LEU 67 -121 LEU 54 ASN 64 -122 LEU 54 LYS 65 -123 LEU 54 SER 66 -124 GLN 55 ASN 64 -125 GLY 56 ARG 58 -126 GLU 57 LYS 59 -127 ARG 58 ARG 60 -128 LYS 59 ALA 61 -129 ARG 60 ALA 62 -130 ARG 60 ASP 63 -131 ALA 61 ASP 63 -132 ALA 62 ASN 64 -133 LYS 65 LEU 67 -134 SER 66 GLY 68 -135 ILE 75 PRO 77 -136 ALA 78 ARG 80 -137 PRO 79 GLY 81 -138 ARG 80 MET 82 -139 GLY 81 PRO 83 -140 ILE 85 ALA 101 -141 ILE 85 LYS 102 -142 GLU 86 SER 100 -143 GLU 86 ALA 101 -144 VAL 87 VAL 99 -145 VAL 87 SER 100 -146 THR 88 HIS 98 -147 THR 88 VAL 99 -148 PHE 89 LEU 97 -149 PHE 89 HIS 98 -150 ASP 90 ILE 96 -151 ASP 90 LEU 97 -152 ILE 91 ALA 93 -153 ILE 91 ASP 94 -154 ILE 91 GLY 95 -155 ILE 91 ILE 96 -156 ILE 91 LEU 97 -157 ASP 92 ASP 94 -158 ASP 92 GLY 95 -159 ALA 93 GLY 95 -160 ASP 94 ILE 96 -161 GLY 95 LYS 115 -162 ILE 96 THR 113 -163 ILE 96 ILE 114 -164 ILE 96 LYS 115 -165 LEU 97 ILE 112 -166 LEU 97 THR 113 -167 HIS 98 LYS 111 -168 HIS 98 ILE 112 -169 HIS 98 THR 113 -170 VAL 99 GLN 110 -171 VAL 99 LYS 111 -172 SER 100 GLU 109 -173 SER 100 GLN 110 -174 ALA 101 LYS 108 -175 ALA 101 GLU 109 -176 LYS 102 LYS 104 -177 LYS 102 SER 106 -178 LYS 102 GLY 107 -179 LYS 102 LYS 108 -180 ASP 103 ASN 105 -181 ASP 103 SER 106 -182 LYS 104 SER 106 -183 ASN 105 GLY 107 -184 ILE 114 ALA 116 -185 LYS 115 SER 117 -186 ALA 116 SER 118 -187 LEU 120 GLU 122 -188 LEU 120 ASP 123 -189 LEU 120 GLU 124 -190 ASN 121 ASP 123 -191 ASN 121 GLU 124 -192 ASN 121 ILE 125 -193 GLU 122 GLU 124 -194 GLU 122 ILE 125 -195 GLU 122 GLN 126 -196 ASP 123 ILE 125 -197 ASP 123 GLN 126 -198 ASP 123 LYS 127 -199 GLU 124 GLN 126 -200 GLU 124 LYS 127 -201 ILE 125 LYS 127 -202 ILE 125 MET 128 -203 GLN 126 MET 128 -204 GLN 126 VAL 129 -205 GLN 126 ARG 130 -206 LYS 127 VAL 129 -207 LYS 127 ARG 130 -208 LYS 127 ASP 131 -209 MET 128 ARG 130 -210 MET 128 ASP 131 -211 MET 128 ALA 132 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 THR 183 THR 187 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 ILE 197 MET 201 -360 GLU 198 LYS 200 -361 GLU 198 MET 201 -362 ALA 199 MET 201 -363 ALA 199 GLN 202 -364 LYS 200 GLN 202 -365 LYS 200 GLU 203 -366 MET 201 GLU 203 -367 MET 201 LEU 204 -368 MET 201 ALA 205 -369 GLN 202 LEU 204 -370 GLN 202 ALA 205 -371 GLN 202 GLN 206 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.389024324213 - VDW energy between peptide-group centers: -391.786689073791 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.38738 - 2 VAL 7 ASN 28 -0.51185 - 3 VAL 7 THR 29 -0.50697 - 4 PRO 9 LYS 27 -0.38207 - 5 LEU 10 ALA 26 -0.41424 - 6 LEU 10 GLN 55 -0.48723 - 7 LEU 10 GLY 56 -0.30089 - 8 SER 11 ILE 25 -0.65404 - 9 SER 11 GLN 55 -0.93089 - 10 LEU 12 THR 23 -0.47223 - 11 LEU 12 LEU 24 -0.37395 - 12 LEU 12 LEU 54 -0.71949 - 13 GLY 13 MET 21 -0.36248 - 14 GLY 13 THR 22 -0.46733 - 15 GLY 13 VAL 53 -0.57957 - 16 ILE 14 MET 21 -0.43037 - 17 GLU 15 GLY 19 -0.37707 - 18 GLU 15 VAL 20 -0.85314 - 19 THR 16 GLY 18 -0.97880 - 20 GLY 19 ARG 60 -0.60783 - 21 VAL 20 LYS 59 -0.41030 - 22 VAL 20 ARG 60 -0.53254 - 23 PRO 32 ILE 91 -0.36030 - 24 THR 33 ASP 90 -0.50226 - 25 LYS 34 THR 88 -0.30194 - 26 LYS 34 PHE 89 -0.50319 - 27 HIS 35 THR 88 -0.46843 - 28 SER 36 VAL 87 -0.36121 - 29 PHE 39 ARG 219 -0.64355 - 30 SER 40 LEU 220 -0.37998 - 31 THR 41 LEU 220 -0.34274 - 32 GLU 43 ASN 45 -0.85040 - 33 GLU 43 PRO 79 -0.45892 - 34 SER 47 ASP 73 -0.34727 - 35 SER 47 GLY 74 -0.33664 - 36 ALA 48 LEU 72 -0.49194 - 37 VAL 49 THR 223 -0.77300 - 38 SER 50 PHE 70 -0.87463 - 39 ILE 51 GLN 69 -0.99886 - 40 HIS 52 GLY 68 -0.53978 - 41 VAL 53 SER 66 -0.73884 - 42 LEU 54 ASN 64 -0.32481 - 43 LEU 54 LYS 65 -0.51474 - 44 GLN 55 ASN 64 -0.31385 - 45 ARG 60 ALA 62 -0.92077 - 46 ALA 61 ASP 63 -1.00521 - 47 ILE 85 ALA 101 -0.35594 - 48 GLU 86 ALA 101 -0.33966 - 49 PHE 89 HIS 98 -0.38990 - 50 ASP 90 LEU 97 -0.58496 - 51 ILE 91 GLY 95 -0.43525 - 52 ILE 91 ILE 96 -0.46167 - 53 ASP 92 ASP 94 -0.82238 - 54 GLY 95 LYS 115 -0.33766 - 55 ILE 96 ILE 114 -0.36638 - 56 LEU 97 THR 113 -0.60181 - 57 HIS 98 ILE 112 -0.64724 - 58 VAL 99 LYS 111 -0.53297 - 59 SER 100 GLU 109 -0.33428 - 60 SER 100 GLN 110 -0.55692 - 61 LYS 102 GLY 107 -0.40198 - 62 ASP 103 ASN 105 -0.78578 - 63 LYS 115 SER 117 -0.87217 - 64 LEU 120 GLU 124 -0.44242 - 65 ASN 121 ASP 123 -1.00617 - 66 ASN 121 GLU 124 -0.57214 - 67 GLU 122 GLU 124 -1.35825 - 68 GLU 122 ILE 125 -0.62832 - 69 ASP 123 ILE 125 -1.32296 - 70 ASP 123 GLN 126 -0.62757 - 71 GLU 124 GLN 126 -1.67019 - 72 GLU 124 LYS 127 -0.67158 - 73 ILE 125 LYS 127 -1.24095 - 74 ILE 125 MET 128 -0.34835 - 75 GLN 126 MET 128 -1.03072 - 76 GLN 126 VAL 129 -0.56163 - 77 LYS 127 VAL 129 -1.52062 - 78 LYS 127 ARG 130 -0.51230 - 79 MET 128 ARG 130 -0.82205 - 80 MET 128 ASP 131 -0.46652 - 81 VAL 129 ASP 131 -1.13612 - 82 VAL 129 ALA 132 -0.32742 - 83 ARG 130 ALA 132 -0.63678 - 84 ARG 130 GLU 133 -0.31455 - 85 ASP 131 GLU 133 -1.38653 - 86 ASP 131 ALA 134 -0.43562 - 87 ALA 132 ALA 134 -0.87600 - 88 ALA 132 ASN 135 -0.48262 - 89 GLU 133 ASN 135 -1.17403 - 90 ASN 135 GLU 137 -1.41907 - 91 ASN 135 ALA 138 -0.55875 - 92 ALA 136 ALA 138 -1.00158 - 93 ALA 136 ASP 139 -0.45547 - 94 GLU 137 ASP 139 -1.34628 - 95 GLU 137 ARG 140 -0.48019 - 96 ALA 138 ARG 140 -1.13435 - 97 ALA 138 LYS 141 -0.60338 - 98 ASP 139 LYS 141 -1.35178 - 99 ASP 139 PHE 142 -0.51234 -100 ARG 140 PHE 142 -0.91068 -101 ARG 140 GLU 143 -0.56428 -102 LYS 141 GLU 143 -1.56821 -103 LYS 141 GLU 144 -0.40940 -104 PHE 142 GLU 144 -0.80000 -105 PHE 142 LEU 145 -0.33917 -106 GLU 143 LEU 145 -1.37448 -107 GLU 143 VAL 146 -0.39417 -108 GLU 144 VAL 146 -0.77388 -109 GLU 144 GLN 147 -0.36989 -110 LEU 145 GLN 147 -1.11313 -111 LEU 145 THR 148 -0.42891 -112 VAL 146 THR 148 -0.78563 -113 VAL 146 ARG 149 -0.46626 -114 GLN 147 ARG 149 -1.15988 -115 GLN 147 ASN 150 -0.39818 -116 THR 148 ASN 150 -0.83219 -117 ARG 149 GLN 151 -1.24299 -118 ARG 149 GLY 152 -0.43827 -119 ASN 150 GLY 152 -1.02301 -120 ASN 150 ASP 153 -0.36836 -121 GLN 151 ASP 153 -1.15494 -122 GLN 151 HIS 154 -0.57999 -123 GLY 152 HIS 154 -1.64221 -124 GLY 152 LEU 155 -0.80423 -125 ASP 153 LEU 155 -1.36547 -126 ASP 153 LEU 156 -0.66354 -127 HIS 154 LEU 156 -1.23040 -128 HIS 154 HIS 157 -0.63880 -129 LEU 155 HIS 157 -1.09572 -130 LEU 155 SER 158 -0.51470 -131 LEU 156 SER 158 -0.91317 -132 LEU 156 THR 159 -0.46234 -133 HIS 157 THR 159 -0.89890 -134 SER 158 ARG 160 -0.58799 -135 SER 158 LYS 161 -0.41725 -136 THR 159 LYS 161 -1.39059 -137 THR 159 GLN 162 -0.37049 -138 ARG 160 GLN 162 -0.57844 -139 LYS 161 VAL 163 -1.18187 -140 LYS 161 GLU 164 -0.48977 -141 GLN 162 GLU 164 -1.07054 -142 GLN 162 GLU 165 -0.43661 -143 VAL 163 GLU 165 -1.35329 -144 VAL 163 ALA 166 -0.44678 -145 GLU 164 ALA 166 -1.07460 -146 ALA 166 ASP 168 -0.87991 -147 ALA 166 LYS 169 -0.42498 -148 GLY 167 LYS 169 -0.65129 -149 PRO 171 ASP 173 -1.29193 -150 PRO 171 ASP 174 -0.69403 -151 ALA 172 ASP 174 -1.42151 -152 ALA 172 LYS 175 -0.51473 -153 ASP 173 LYS 175 -0.90337 -154 ASP 174 THR 176 -0.79981 -155 ASP 174 ALA 177 -0.34253 -156 LYS 175 ALA 177 -0.96522 -157 LYS 175 ILE 178 -0.42423 -158 THR 176 ILE 178 -0.97007 -159 THR 176 GLU 179 -0.36841 -160 ALA 177 GLU 179 -0.97038 -161 ALA 177 SER 180 -0.46464 -162 ILE 178 SER 180 -1.27110 -163 ILE 178 ALA 181 -0.58146 -164 GLU 179 ALA 181 -1.16991 -165 GLU 179 LEU 182 -0.46511 -166 SER 180 LEU 182 -1.04063 -167 SER 180 THR 183 -0.44121 -168 ALA 181 THR 183 -1.10246 -169 ALA 181 ALA 184 -0.50751 -170 LEU 182 ALA 184 -1.17368 -171 LEU 182 LEU 185 -0.51664 -172 THR 183 LEU 185 -1.16531 -173 THR 183 GLU 186 -0.47874 -174 ALA 184 GLU 186 -1.23483 -175 ALA 184 THR 187 -0.67840 -176 LEU 185 THR 187 -1.50112 -177 LEU 185 ALA 188 -0.64457 -178 GLU 186 ALA 188 -1.17261 -179 GLU 186 LEU 189 -0.37508 -180 THR 187 LEU 189 -1.05871 -181 ALA 188 LYS 190 -0.64571 -182 ASP 193 ALA 195 -0.97720 -183 ASP 193 ALA 196 -0.39234 -184 LYS 194 ALA 196 -1.22814 -185 LYS 194 ILE 197 -0.60580 -186 ALA 195 ILE 197 -1.27704 -187 ALA 195 GLU 198 -0.83104 -188 ALA 196 GLU 198 -1.51126 -189 ALA 196 ALA 199 -0.59296 -190 ILE 197 ALA 199 -1.03640 -191 ILE 197 LYS 200 -0.54849 -192 GLU 198 LYS 200 -1.25762 -193 GLU 198 MET 201 -0.40076 -194 ALA 199 MET 201 -0.85002 -195 ALA 199 GLN 202 -0.37822 -196 LYS 200 GLN 202 -1.43993 -197 LYS 200 GLU 203 -0.52103 -198 MET 201 GLU 203 -1.21626 -199 MET 201 LEU 204 -0.59487 -200 GLN 202 LEU 204 -1.71246 -201 GLN 202 ALA 205 -0.85775 -202 GLU 203 ALA 205 -1.43932 -203 GLU 203 GLN 206 -0.38239 -204 LEU 204 GLN 206 -0.90193 -205 LEU 204 VAL 207 -0.31173 -206 ALA 205 VAL 207 -0.56367 -207 SER 208 LYS 210 -1.08431 -208 SER 208 LEU 211 -0.49870 -209 GLN 209 LEU 211 -1.03113 -210 GLN 209 MET 212 -0.42241 -211 LYS 210 MET 212 -1.18301 -212 LYS 210 GLU 213 -0.50423 -213 LEU 211 GLU 213 -1.30496 -214 LEU 211 ILE 214 -0.83516 -215 MET 212 ILE 214 -1.54106 -216 MET 212 ALA 215 -0.61576 -217 GLU 213 ALA 215 -0.95406 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.38738 - 2 VAL 7 ASN 28 -0.51185 - 3 PRO 9 LYS 27 -0.38207 - 4 LEU 10 ALA 26 -0.41424 - 5 LEU 10 GLY 56 -0.30089 - 6 SER 11 ILE 25 -0.65404 - 7 SER 11 GLN 55 -0.93089 - 8 LEU 12 THR 23 -0.47223 - 9 LEU 12 LEU 54 -0.71949 - 10 GLY 13 THR 22 -0.46733 - 11 GLY 13 VAL 53 -0.57957 - 12 ILE 14 MET 21 -0.43037 - 13 GLU 15 VAL 20 -0.85314 - 14 THR 16 GLY 18 -0.97880 - 15 GLY 19 ARG 60 -0.60783 - 16 VAL 20 LYS 59 -0.41030 - 17 PRO 32 ILE 91 -0.36030 - 18 THR 33 ASP 90 -0.50226 - 19 LYS 34 PHE 89 -0.50319 - 20 HIS 35 THR 88 -0.46843 - 21 SER 36 VAL 87 -0.36121 - 22 PHE 39 ARG 219 -0.64355 - 23 SER 40 LEU 220 -0.37998 - 24 GLU 43 ASN 45 -0.85040 - 25 GLU 43 PRO 79 -0.45892 - 26 SER 47 ASP 73 -0.34727 - 27 ALA 48 LEU 72 -0.49194 - 28 VAL 49 THR 223 -0.77300 - 29 SER 50 PHE 70 -0.87463 - 30 ILE 51 GLN 69 -0.99886 - 31 HIS 52 GLY 68 -0.53978 - 32 VAL 53 SER 66 -0.73884 - 33 LEU 54 LYS 65 -0.51474 - 34 GLN 55 ASN 64 -0.31385 - 35 ARG 60 ALA 62 -0.92077 - 36 ALA 61 ASP 63 -1.00521 - 37 ILE 85 ALA 101 -0.35594 - 38 PHE 89 HIS 98 -0.38990 - 39 ASP 90 LEU 97 -0.58496 - 40 ILE 91 ILE 96 -0.46167 - 41 ASP 92 ASP 94 -0.82238 - 42 GLY 95 LYS 115 -0.33766 - 43 ILE 96 ILE 114 -0.36638 - 44 LEU 97 THR 113 -0.60181 - 45 HIS 98 ILE 112 -0.64724 - 46 VAL 99 LYS 111 -0.53297 - 47 SER 100 GLN 110 -0.55692 - 48 LYS 102 GLY 107 -0.40198 - 49 ASP 103 ASN 105 -0.78578 - 50 LYS 115 SER 117 -0.87217 - 51 LEU 120 GLU 124 -0.44242 - 52 ASN 121 ASP 123 -1.00617 - 53 ASN 121 GLU 124 -0.57214 - 54 GLU 122 GLU 124 -1.35825 - 55 GLU 122 ILE 125 -0.62832 - 56 ASP 123 ILE 125 -1.32296 - 57 ASP 123 GLN 126 -0.62757 - 58 GLU 124 GLN 126 -1.67019 - 59 GLU 124 LYS 127 -0.67158 - 60 ILE 125 LYS 127 -1.24095 - 61 ILE 125 MET 128 -0.34835 - 62 GLN 126 MET 128 -1.03072 - 63 GLN 126 VAL 129 -0.56163 - 64 LYS 127 VAL 129 -1.52062 - 65 LYS 127 ARG 130 -0.51230 - 66 MET 128 ARG 130 -0.82205 - 67 MET 128 ASP 131 -0.46652 - 68 VAL 129 ASP 131 -1.13612 - 69 VAL 129 ALA 132 -0.32742 - 70 ARG 130 ALA 132 -0.63678 - 71 ARG 130 GLU 133 -0.31455 - 72 ASP 131 GLU 133 -1.38653 - 73 ASP 131 ALA 134 -0.43562 - 74 ALA 132 ALA 134 -0.87600 - 75 ALA 132 ASN 135 -0.48262 - 76 GLU 133 ASN 135 -1.17403 - 77 ASN 135 GLU 137 -1.41907 - 78 ASN 135 ALA 138 -0.55875 - 79 ALA 136 ALA 138 -1.00158 - 80 ALA 136 ASP 139 -0.45547 - 81 GLU 137 ASP 139 -1.34628 - 82 GLU 137 ARG 140 -0.48019 - 83 ALA 138 ARG 140 -1.13435 - 84 ALA 138 LYS 141 -0.60338 - 85 ASP 139 LYS 141 -1.35178 - 86 ASP 139 PHE 142 -0.51234 - 87 ARG 140 PHE 142 -0.91068 - 88 ARG 140 GLU 143 -0.56428 - 89 LYS 141 GLU 143 -1.56821 - 90 LYS 141 GLU 144 -0.40940 - 91 PHE 142 GLU 144 -0.80000 - 92 PHE 142 LEU 145 -0.33917 - 93 GLU 143 LEU 145 -1.37448 - 94 GLU 143 VAL 146 -0.39417 - 95 GLU 144 VAL 146 -0.77388 - 96 GLU 144 GLN 147 -0.36989 - 97 LEU 145 GLN 147 -1.11313 - 98 LEU 145 THR 148 -0.42891 - 99 VAL 146 THR 148 -0.78563 -100 VAL 146 ARG 149 -0.46626 -101 GLN 147 ARG 149 -1.15988 -102 GLN 147 ASN 150 -0.39818 -103 THR 148 ASN 150 -0.83219 -104 ARG 149 GLN 151 -1.24299 -105 ARG 149 GLY 152 -0.43827 -106 ASN 150 GLY 152 -1.02301 -107 ASN 150 ASP 153 -0.36836 -108 GLN 151 ASP 153 -1.15494 -109 GLN 151 HIS 154 -0.57999 -110 GLY 152 HIS 154 -1.64221 -111 GLY 152 LEU 155 -0.80423 -112 ASP 153 LEU 155 -1.36547 -113 ASP 153 LEU 156 -0.66354 -114 HIS 154 LEU 156 -1.23040 -115 HIS 154 HIS 157 -0.63880 -116 LEU 155 HIS 157 -1.09572 -117 LEU 155 SER 158 -0.51470 -118 LEU 156 SER 158 -0.91317 -119 LEU 156 THR 159 -0.46234 -120 HIS 157 THR 159 -0.89890 -121 SER 158 ARG 160 -0.58799 -122 SER 158 LYS 161 -0.41725 -123 THR 159 LYS 161 -1.39059 -124 THR 159 GLN 162 -0.37049 -125 ARG 160 GLN 162 -0.57844 -126 LYS 161 VAL 163 -1.18187 -127 LYS 161 GLU 164 -0.48977 -128 GLN 162 GLU 164 -1.07054 -129 GLN 162 GLU 165 -0.43661 -130 VAL 163 GLU 165 -1.35329 -131 VAL 163 ALA 166 -0.44678 -132 GLU 164 ALA 166 -1.07460 -133 ALA 166 ASP 168 -0.87991 -134 ALA 166 LYS 169 -0.42498 -135 GLY 167 LYS 169 -0.65129 -136 PRO 171 ASP 173 -1.29193 -137 PRO 171 ASP 174 -0.69403 -138 ALA 172 ASP 174 -1.42151 -139 ALA 172 LYS 175 -0.51473 -140 ASP 173 LYS 175 -0.90337 -141 ASP 174 THR 176 -0.79981 -142 ASP 174 ALA 177 -0.34253 -143 LYS 175 ALA 177 -0.96522 -144 LYS 175 ILE 178 -0.42423 -145 THR 176 ILE 178 -0.97007 -146 THR 176 GLU 179 -0.36841 -147 ALA 177 GLU 179 -0.97038 -148 ALA 177 SER 180 -0.46464 -149 ILE 178 SER 180 -1.27110 -150 ILE 178 ALA 181 -0.58146 -151 GLU 179 ALA 181 -1.16991 -152 GLU 179 LEU 182 -0.46511 -153 SER 180 LEU 182 -1.04063 -154 SER 180 THR 183 -0.44121 -155 ALA 181 THR 183 -1.10246 -156 ALA 181 ALA 184 -0.50751 -157 LEU 182 ALA 184 -1.17368 -158 LEU 182 LEU 185 -0.51664 -159 THR 183 LEU 185 -1.16531 -160 THR 183 GLU 186 -0.47874 -161 ALA 184 GLU 186 -1.23483 -162 ALA 184 THR 187 -0.67840 -163 LEU 185 THR 187 -1.50112 -164 LEU 185 ALA 188 -0.64457 -165 GLU 186 ALA 188 -1.17261 -166 GLU 186 LEU 189 -0.37508 -167 THR 187 LEU 189 -1.05871 -168 ALA 188 LYS 190 -0.64571 -169 ASP 193 ALA 195 -0.97720 -170 ASP 193 ALA 196 -0.39234 -171 LYS 194 ALA 196 -1.22814 -172 LYS 194 ILE 197 -0.60580 -173 ALA 195 ILE 197 -1.27704 -174 ALA 195 GLU 198 -0.83104 -175 ALA 196 GLU 198 -1.51126 -176 ALA 196 ALA 199 -0.59296 -177 ILE 197 ALA 199 -1.03640 -178 ILE 197 LYS 200 -0.54849 -179 GLU 198 LYS 200 -1.25762 -180 GLU 198 MET 201 -0.40076 -181 ALA 199 MET 201 -0.85002 -182 ALA 199 GLN 202 -0.37822 -183 LYS 200 GLN 202 -1.43993 -184 LYS 200 GLU 203 -0.52103 -185 MET 201 GLU 203 -1.21626 -186 MET 201 LEU 204 -0.59487 -187 GLN 202 LEU 204 -1.71246 -188 GLN 202 ALA 205 -0.85775 -189 GLU 203 ALA 205 -1.43932 -190 GLU 203 GLN 206 -0.38239 -191 LEU 204 GLN 206 -0.90193 -192 LEU 204 VAL 207 -0.31173 -193 ALA 205 VAL 207 -0.56367 -194 SER 208 LYS 210 -1.08431 -195 SER 208 LEU 211 -0.49870 -196 GLN 209 LEU 211 -1.03113 -197 GLN 209 MET 212 -0.42241 -198 LYS 210 MET 212 -1.18301 -199 LYS 210 GLU 213 -0.50423 -200 LEU 211 GLU 213 -1.30496 -201 LEU 211 ILE 214 -0.83516 -202 MET 212 ILE 214 -1.54106 -203 MET 212 ALA 215 -0.61576 -204 GLU 213 ALA 215 -0.95406 -Helix 1 121 135 -Helix 2 136 151 -Helix 3 152 160 -Helix 4 173 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 9 13 56 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 10 14 57 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 136 - helix 137 152 - helix 153 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.365009704974491 1 - roznica 0.364852393051518 1 - roznica 0.364700736765753 1 - roznica 0.364554792231740 1 - roznica 0.364414612059867 1 - roznica 0.364280246032757 1 - roznica 0.364151741739974 1 - roznica 0.364029145215732 1 - roznica 0.363912501529309 1 - roznica 0.363801855324701 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 ASN 28 - 6 VAL 7 THR 29 - 7 VAL 7 THR 30 - 8 THR 8 LEU 10 - 9 THR 8 LYS 27 - 10 THR 8 ASN 28 - 11 PRO 9 LYS 27 - 12 LEU 10 ILE 25 - 13 LEU 10 ALA 26 - 14 LEU 10 LYS 27 - 15 LEU 10 GLN 55 - 16 LEU 10 GLY 56 - 17 SER 11 THR 23 - 18 SER 11 LEU 24 - 19 SER 11 ILE 25 - 20 SER 11 ALA 26 - 21 SER 11 LEU 54 - 22 SER 11 GLN 55 - 23 SER 11 GLY 56 - 24 LEU 12 THR 22 - 25 LEU 12 THR 23 - 26 LEU 12 LEU 24 - 27 LEU 12 VAL 53 - 28 LEU 12 LEU 54 - 29 LEU 12 GLN 55 - 30 GLY 13 MET 21 - 31 GLY 13 THR 22 - 32 GLY 13 THR 23 - 33 GLY 13 HIS 52 - 34 GLY 13 VAL 53 - 35 GLY 13 LEU 54 - 36 ILE 14 VAL 20 - 37 ILE 14 MET 21 - 38 ILE 14 HIS 52 - 39 GLU 15 MET 17 - 40 GLU 15 GLY 18 - 41 GLU 15 GLY 19 - 42 GLU 15 VAL 20 - 43 GLU 15 MET 21 - 44 GLU 15 LEU 221 - 45 THR 16 GLY 18 - 46 THR 16 GLY 19 - 47 THR 16 LEU 220 - 48 THR 16 LEU 221 - 49 MET 17 GLY 19 - 50 GLY 19 LYS 59 - 51 GLY 19 ARG 60 - 52 VAL 20 LYS 59 - 53 VAL 20 ARG 60 - 54 THR 23 ILE 25 - 55 ALA 26 ASN 28 - 56 LYS 27 THR 29 - 57 THR 30 PRO 32 - 58 ILE 31 THR 33 - 59 ILE 31 ILE 91 - 60 ILE 31 ASP 92 - 61 PRO 32 ASP 90 - 62 PRO 32 ILE 91 - 63 THR 33 PHE 89 - 64 THR 33 ASP 90 - 65 LYS 34 THR 88 - 66 LYS 34 PHE 89 - 67 HIS 35 VAL 87 - 68 HIS 35 THR 88 - 69 SER 36 GLU 86 - 70 SER 36 VAL 87 - 71 GLN 37 GLU 86 - 72 VAL 38 GLN 84 - 73 VAL 38 ASN 218 - 74 PHE 39 PRO 83 - 75 PHE 39 GLN 84 - 76 PHE 39 ASN 218 - 77 PHE 39 ARG 219 - 78 PHE 39 LEU 220 - 79 SER 40 ARG 80 - 80 SER 40 GLY 81 - 81 SER 40 MET 82 - 82 SER 40 PRO 83 - 83 SER 40 ARG 219 - 84 SER 40 LEU 220 - 85 THR 41 ARG 80 - 86 THR 41 LEU 220 - 87 THR 41 LEU 221 - 88 ALA 42 ARG 80 - 89 GLU 43 ASN 45 - 90 GLU 43 PRO 79 - 91 ASP 44 GLN 46 - 92 ASP 44 PRO 77 - 93 ASP 44 ALA 78 - 94 ASP 44 PRO 79 - 95 ASN 45 SER 47 - 96 ASN 45 PRO 77 - 97 GLN 46 ALA 48 - 98 SER 47 ASP 73 - 99 SER 47 GLY 74 -100 ALA 48 ASN 71 -101 ALA 48 LEU 72 -102 ALA 48 ASP 73 -103 ALA 48 THR 223 -104 VAL 49 PHE 70 -105 VAL 49 ASN 71 -106 VAL 49 LEU 222 -107 VAL 49 THR 223 -108 SER 50 GLN 69 -109 SER 50 PHE 70 -110 SER 50 ASN 71 -111 ILE 51 GLY 68 -112 ILE 51 GLN 69 -113 ILE 51 PHE 70 -114 HIS 52 SER 66 -115 HIS 52 LEU 67 -116 HIS 52 GLY 68 -117 HIS 52 GLN 69 -118 VAL 53 LYS 65 -119 VAL 53 SER 66 -120 VAL 53 LEU 67 -121 LEU 54 ASN 64 -122 LEU 54 LYS 65 -123 LEU 54 SER 66 -124 GLN 55 ASN 64 -125 GLY 56 ARG 58 -126 GLU 57 LYS 59 -127 ARG 58 ARG 60 -128 LYS 59 ALA 61 -129 ARG 60 ALA 62 -130 ARG 60 ASP 63 -131 ALA 61 ASP 63 -132 ALA 62 ASN 64 -133 LYS 65 LEU 67 -134 SER 66 GLY 68 -135 ILE 75 PRO 77 -136 ALA 78 ARG 80 -137 PRO 79 GLY 81 -138 ARG 80 MET 82 -139 GLY 81 PRO 83 -140 ILE 85 ALA 101 -141 ILE 85 LYS 102 -142 GLU 86 SER 100 -143 GLU 86 ALA 101 -144 VAL 87 VAL 99 -145 VAL 87 SER 100 -146 THR 88 HIS 98 -147 THR 88 VAL 99 -148 PHE 89 LEU 97 -149 PHE 89 HIS 98 -150 ASP 90 ILE 96 -151 ASP 90 LEU 97 -152 ILE 91 ALA 93 -153 ILE 91 ASP 94 -154 ILE 91 GLY 95 -155 ILE 91 ILE 96 -156 ILE 91 LEU 97 -157 ASP 92 ASP 94 -158 ASP 92 GLY 95 -159 ALA 93 GLY 95 -160 ASP 94 ILE 96 -161 GLY 95 LYS 115 -162 ILE 96 THR 113 -163 ILE 96 ILE 114 -164 ILE 96 LYS 115 -165 LEU 97 ILE 112 -166 LEU 97 THR 113 -167 HIS 98 LYS 111 -168 HIS 98 ILE 112 -169 HIS 98 THR 113 -170 VAL 99 GLN 110 -171 VAL 99 LYS 111 -172 SER 100 GLU 109 -173 SER 100 GLN 110 -174 ALA 101 LYS 108 -175 ALA 101 GLU 109 -176 LYS 102 LYS 104 -177 LYS 102 SER 106 -178 LYS 102 GLY 107 -179 LYS 102 LYS 108 -180 ASP 103 ASN 105 -181 ASP 103 SER 106 -182 LYS 104 SER 106 -183 ASN 105 GLY 107 -184 ILE 114 ALA 116 -185 LYS 115 SER 117 -186 ALA 116 SER 118 -187 LEU 120 GLU 122 -188 LEU 120 ASP 123 -189 LEU 120 GLU 124 -190 ASN 121 ASP 123 -191 ASN 121 GLU 124 -192 ASN 121 ILE 125 -193 GLU 122 GLU 124 -194 GLU 122 ILE 125 -195 GLU 122 GLN 126 -196 ASP 123 ILE 125 -197 ASP 123 GLN 126 -198 ASP 123 LYS 127 -199 GLU 124 GLN 126 -200 GLU 124 LYS 127 -201 ILE 125 LYS 127 -202 ILE 125 MET 128 -203 GLN 126 MET 128 -204 GLN 126 VAL 129 -205 GLN 126 ARG 130 -206 LYS 127 VAL 129 -207 LYS 127 ARG 130 -208 LYS 127 ASP 131 -209 MET 128 ARG 130 -210 MET 128 ASP 131 -211 MET 128 ALA 132 -212 VAL 129 ASP 131 -213 VAL 129 ALA 132 -214 ARG 130 ALA 132 -215 ARG 130 GLU 133 -216 ASP 131 GLU 133 -217 ASP 131 ALA 134 -218 ASP 131 ASN 135 -219 ALA 132 ALA 134 -220 ALA 132 ASN 135 -221 GLU 133 ASN 135 -222 ALA 134 ALA 136 -223 ASN 135 GLU 137 -224 ASN 135 ALA 138 -225 ASN 135 ASP 139 -226 ALA 136 ALA 138 -227 ALA 136 ASP 139 -228 GLU 137 ASP 139 -229 GLU 137 ARG 140 -230 GLU 137 LYS 141 -231 ALA 138 ARG 140 -232 ALA 138 LYS 141 -233 ALA 138 PHE 142 -234 ASP 139 LYS 141 -235 ASP 139 PHE 142 -236 ASP 139 GLU 143 -237 ARG 140 PHE 142 -238 ARG 140 GLU 143 -239 LYS 141 GLU 143 -240 LYS 141 GLU 144 -241 PHE 142 GLU 144 -242 PHE 142 LEU 145 -243 GLU 143 LEU 145 -244 GLU 143 VAL 146 -245 GLU 144 VAL 146 -246 GLU 144 GLN 147 -247 LEU 145 GLN 147 -248 LEU 145 THR 148 -249 LEU 145 ARG 149 -250 VAL 146 THR 148 -251 VAL 146 ARG 149 -252 VAL 146 ASN 150 -253 GLN 147 ARG 149 -254 GLN 147 ASN 150 -255 THR 148 ASN 150 -256 THR 148 GLN 151 -257 ARG 149 GLN 151 -258 ARG 149 GLY 152 -259 ASN 150 GLY 152 -260 ASN 150 ASP 153 -261 GLN 151 ASP 153 -262 GLN 151 HIS 154 -263 GLN 151 LEU 155 -264 GLY 152 HIS 154 -265 GLY 152 LEU 155 -266 GLY 152 LEU 156 -267 ASP 153 LEU 155 -268 ASP 153 LEU 156 -269 ASP 153 HIS 157 -270 HIS 154 LEU 156 -271 HIS 154 HIS 157 -272 HIS 154 SER 158 -273 LEU 155 HIS 157 -274 LEU 155 SER 158 -275 LEU 155 THR 159 -276 LEU 156 SER 158 -277 LEU 156 THR 159 -278 HIS 157 THR 159 -279 HIS 157 ARG 160 -280 SER 158 ARG 160 -281 SER 158 LYS 161 -282 SER 158 GLN 162 -283 THR 159 LYS 161 -284 THR 159 GLN 162 -285 ARG 160 GLN 162 -286 ARG 160 VAL 163 -287 LYS 161 VAL 163 -288 LYS 161 GLU 164 -289 GLN 162 GLU 164 -290 GLN 162 GLU 165 -291 VAL 163 GLU 165 -292 VAL 163 ALA 166 -293 GLU 164 ALA 166 -294 GLU 165 GLY 167 -295 ALA 166 ASP 168 -296 ALA 166 LYS 169 -297 GLY 167 LYS 169 -298 ASP 168 LEU 170 -299 LEU 170 ALA 172 -300 LEU 170 ASP 173 -301 LEU 170 ASP 174 -302 PRO 171 ASP 173 -303 PRO 171 ASP 174 -304 PRO 171 LYS 175 -305 ALA 172 ASP 174 -306 ALA 172 LYS 175 -307 ASP 173 LYS 175 -308 ASP 173 THR 176 -309 ASP 174 THR 176 -310 ASP 174 ALA 177 -311 LYS 175 ALA 177 -312 LYS 175 ILE 178 -313 THR 176 ILE 178 -314 THR 176 GLU 179 -315 ALA 177 GLU 179 -316 ALA 177 SER 180 -317 ALA 177 ALA 181 -318 ILE 178 SER 180 -319 ILE 178 ALA 181 -320 ILE 178 LEU 182 -321 GLU 179 ALA 181 -322 GLU 179 LEU 182 -323 SER 180 LEU 182 -324 SER 180 THR 183 -325 ALA 181 THR 183 -326 ALA 181 ALA 184 -327 ALA 181 LEU 185 -328 LEU 182 ALA 184 -329 LEU 182 LEU 185 -330 THR 183 LEU 185 -331 THR 183 GLU 186 -332 THR 183 THR 187 -333 ALA 184 GLU 186 -334 ALA 184 THR 187 -335 ALA 184 ALA 188 -336 LEU 185 THR 187 -337 LEU 185 ALA 188 -338 GLU 186 ALA 188 -339 GLU 186 LEU 189 -340 THR 187 LEU 189 -341 THR 187 LYS 190 -342 ALA 188 LYS 190 -343 LEU 189 GLY 191 -344 GLY 191 ASP 193 -345 GLU 192 LYS 194 -346 ASP 193 ALA 195 -347 ASP 193 ALA 196 -348 LYS 194 ALA 196 -349 LYS 194 ILE 197 -350 LYS 194 GLU 198 -351 ALA 195 ILE 197 -352 ALA 195 GLU 198 -353 ALA 195 ALA 199 -354 ALA 196 GLU 198 -355 ALA 196 ALA 199 -356 ALA 196 LYS 200 -357 ILE 197 ALA 199 -358 ILE 197 LYS 200 -359 ILE 197 MET 201 -360 GLU 198 LYS 200 -361 GLU 198 MET 201 -362 ALA 199 MET 201 -363 ALA 199 GLN 202 -364 LYS 200 GLN 202 -365 LYS 200 GLU 203 -366 MET 201 GLU 203 -367 MET 201 LEU 204 -368 MET 201 ALA 205 -369 GLN 202 LEU 204 -370 GLN 202 ALA 205 -371 GLN 202 GLN 206 -372 GLU 203 ALA 205 -373 GLU 203 GLN 206 -374 LEU 204 GLN 206 -375 LEU 204 VAL 207 -376 ALA 205 VAL 207 -377 GLN 206 SER 208 -378 VAL 207 GLN 209 -379 SER 208 LYS 210 -380 SER 208 LEU 211 -381 GLN 209 LEU 211 -382 GLN 209 MET 212 -383 LYS 210 MET 212 -384 LYS 210 GLU 213 -385 LYS 210 ILE 214 -386 LEU 211 GLU 213 -387 LEU 211 ILE 214 -388 LEU 211 ALA 215 -389 MET 212 ILE 214 -390 MET 212 ALA 215 -391 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.477185953406 - VDW energy between peptide-group centers: -391.683904096643 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.38546 - 2 VAL 7 ASN 28 -0.50962 - 3 VAL 7 THR 29 -0.50518 - 4 PRO 9 LYS 27 -0.38206 - 5 LEU 10 ALA 26 -0.41393 - 6 LEU 10 GLN 55 -0.48335 - 7 SER 11 ILE 25 -0.64967 - 8 SER 11 GLN 55 -0.93959 - 9 LEU 12 THR 23 -0.47074 - 10 LEU 12 LEU 24 -0.37316 - 11 LEU 12 LEU 54 -0.72433 - 12 GLY 13 MET 21 -0.36260 - 13 GLY 13 THR 22 -0.46783 - 14 GLY 13 VAL 53 -0.58327 - 15 ILE 14 MET 21 -0.43193 - 16 GLU 15 GLY 19 -0.37373 - 17 GLU 15 VAL 20 -0.85593 - 18 THR 16 GLY 18 -0.97071 - 19 GLY 19 ARG 60 -0.60542 - 20 VAL 20 LYS 59 -0.40849 - 21 VAL 20 ARG 60 -0.53095 - 22 PRO 32 ILE 91 -0.36167 - 23 THR 33 ASP 90 -0.50374 - 24 LYS 34 THR 88 -0.30221 - 25 LYS 34 PHE 89 -0.50538 - 26 HIS 35 THR 88 -0.47229 - 27 SER 36 VAL 87 -0.35968 - 28 PHE 39 ARG 219 -0.63797 - 29 SER 40 LEU 220 -0.38079 - 30 THR 41 LEU 220 -0.34129 - 31 GLU 43 ASN 45 -0.86272 - 32 GLU 43 PRO 79 -0.45035 - 33 SER 47 ASP 73 -0.34786 - 34 SER 47 GLY 74 -0.33589 - 35 ALA 48 LEU 72 -0.49189 - 36 VAL 49 THR 223 -0.78039 - 37 SER 50 PHE 70 -0.87848 - 38 ILE 51 GLN 69 -0.99770 - 39 HIS 52 GLY 68 -0.53801 - 40 VAL 53 SER 66 -0.72859 - 41 LEU 54 ASN 64 -0.32448 - 42 LEU 54 LYS 65 -0.51147 - 43 GLN 55 ASN 64 -0.31543 - 44 ARG 60 ALA 62 -0.92303 - 45 ALA 61 ASP 63 -1.00321 - 46 ILE 85 ALA 101 -0.35038 - 47 GLU 86 ALA 101 -0.34288 - 48 PHE 89 HIS 98 -0.38885 - 49 ASP 90 LEU 97 -0.58273 - 50 ILE 91 GLY 95 -0.43522 - 51 ILE 91 ILE 96 -0.46132 - 52 ASP 92 ASP 94 -0.82620 - 53 GLY 95 LYS 115 -0.34103 - 54 ILE 96 ILE 114 -0.36749 - 55 LEU 97 THR 113 -0.60115 - 56 HIS 98 ILE 112 -0.64991 - 57 VAL 99 LYS 111 -0.53630 - 58 SER 100 GLU 109 -0.33335 - 59 SER 100 GLN 110 -0.55911 - 60 LYS 102 GLY 107 -0.39559 - 61 ASP 103 ASN 105 -0.78804 - 62 LYS 115 SER 117 -0.86687 - 63 LEU 120 GLU 124 -0.43773 - 64 ASN 121 ASP 123 -0.99857 - 65 ASN 121 GLU 124 -0.56805 - 66 GLU 122 GLU 124 -1.34903 - 67 GLU 122 ILE 125 -0.63167 - 68 ASP 123 ILE 125 -1.34180 - 69 ASP 123 GLN 126 -0.63511 - 70 GLU 124 GLN 126 -1.69032 - 71 GLU 124 LYS 127 -0.67680 - 72 ILE 125 LYS 127 -1.23274 - 73 ILE 125 MET 128 -0.34647 - 74 GLN 126 MET 128 -1.01043 - 75 GLN 126 VAL 129 -0.55157 - 76 LYS 127 VAL 129 -1.51505 - 77 LYS 127 ARG 130 -0.51120 - 78 MET 128 ARG 130 -0.81881 - 79 MET 128 ASP 131 -0.46932 - 80 VAL 129 ASP 131 -1.14803 - 81 VAL 129 ALA 132 -0.33407 - 82 ARG 130 ALA 132 -0.64896 - 83 ARG 130 GLU 133 -0.31804 - 84 ASP 131 GLU 133 -1.37815 - 85 ASP 131 ALA 134 -0.43261 - 86 ALA 132 ALA 134 -0.87167 - 87 ALA 132 ASN 135 -0.47402 - 88 GLU 133 ASN 135 -1.15413 - 89 ASN 135 GLU 137 -1.41903 - 90 ASN 135 ALA 138 -0.55944 - 91 ALA 136 ALA 138 -0.99250 - 92 ALA 136 ASP 139 -0.45185 - 93 GLU 137 ASP 139 -1.33390 - 94 GLU 137 ARG 140 -0.47658 - 95 ALA 138 ARG 140 -1.13219 - 96 ALA 138 LYS 141 -0.60672 - 97 ASP 139 LYS 141 -1.36023 - 98 ASP 139 PHE 142 -0.52199 - 99 ARG 140 PHE 142 -0.92485 -100 ARG 140 GLU 143 -0.56788 -101 LYS 141 GLU 143 -1.56026 -102 LYS 141 GLU 144 -0.40613 -103 PHE 142 GLU 144 -0.79443 -104 PHE 142 LEU 145 -0.33504 -105 GLU 143 LEU 145 -1.35235 -106 GLU 143 VAL 146 -0.39213 -107 GLU 144 VAL 146 -0.78331 -108 GLU 144 GLN 147 -0.37085 -109 LEU 145 GLN 147 -1.10847 -110 LEU 145 THR 148 -0.43181 -111 VAL 146 THR 148 -0.79553 -112 VAL 146 ARG 149 -0.46891 -113 GLN 147 ARG 149 -1.15899 -114 GLN 147 ASN 150 -0.39855 -115 THR 148 ASN 150 -0.83876 -116 ARG 149 GLN 151 -1.22463 -117 ARG 149 GLY 152 -0.43533 -118 ASN 150 GLY 152 -1.02896 -119 ASN 150 ASP 153 -0.36964 -120 GLN 151 ASP 153 -1.16217 -121 GLN 151 HIS 154 -0.57970 -122 GLY 152 HIS 154 -1.63191 -123 GLY 152 LEU 155 -0.80145 -124 ASP 153 LEU 155 -1.36268 -125 ASP 153 LEU 156 -0.66577 -126 HIS 154 LEU 156 -1.23905 -127 HIS 154 HIS 157 -0.64386 -128 LEU 155 HIS 157 -1.09962 -129 LEU 155 SER 158 -0.51639 -130 LEU 156 SER 158 -0.91445 -131 LEU 156 THR 159 -0.45885 -132 HIS 157 THR 159 -0.89209 -133 SER 158 ARG 160 -0.59001 -134 SER 158 LYS 161 -0.42061 -135 THR 159 LYS 161 -1.40925 -136 THR 159 GLN 162 -0.37166 -137 ARG 160 GLN 162 -0.57832 -138 LYS 161 VAL 163 -1.18162 -139 LYS 161 GLU 164 -0.49409 -140 GLN 162 GLU 164 -1.08935 -141 GLN 162 GLU 165 -0.44183 -142 VAL 163 GLU 165 -1.36549 -143 VAL 163 ALA 166 -0.44836 -144 GLU 164 ALA 166 -1.05333 -145 ALA 166 ASP 168 -0.88091 -146 ALA 166 LYS 169 -0.42551 -147 GLY 167 LYS 169 -0.64990 -148 PRO 171 ASP 173 -1.28408 -149 PRO 171 ASP 174 -0.69497 -150 ALA 172 ASP 174 -1.43710 -151 ALA 172 LYS 175 -0.51929 -152 ASP 173 LYS 175 -0.90689 -153 ASP 174 THR 176 -0.79733 -154 ASP 174 ALA 177 -0.34279 -155 LYS 175 ALA 177 -0.96572 -156 LYS 175 ILE 178 -0.42594 -157 THR 176 ILE 178 -0.97648 -158 THR 176 GLU 179 -0.36761 -159 ALA 177 GLU 179 -0.97141 -160 ALA 177 SER 180 -0.45844 -161 ILE 178 SER 180 -1.24533 -162 ILE 178 ALA 181 -0.57347 -163 GLU 179 ALA 181 -1.17047 -164 GLU 179 LEU 182 -0.46669 -165 SER 180 LEU 182 -1.04414 -166 SER 180 THR 183 -0.44557 -167 ALA 181 THR 183 -1.10538 -168 ALA 181 ALA 184 -0.51056 -169 LEU 182 ALA 184 -1.17744 -170 LEU 182 LEU 185 -0.51741 -171 THR 183 LEU 185 -1.16728 -172 THR 183 GLU 186 -0.48247 -173 ALA 184 GLU 186 -1.24663 -174 ALA 184 THR 187 -0.68212 -175 LEU 185 THR 187 -1.50803 -176 LEU 185 ALA 188 -0.64555 -177 GLU 186 ALA 188 -1.16541 -178 GLU 186 LEU 189 -0.37420 -179 THR 187 LEU 189 -1.06318 -180 ALA 188 LYS 190 -0.64417 -181 ASP 193 ALA 195 -0.97107 -182 ASP 193 ALA 196 -0.39061 -183 LYS 194 ALA 196 -1.22574 -184 LYS 194 ILE 197 -0.60495 -185 ALA 195 ILE 197 -1.27781 -186 ALA 195 GLU 198 -0.83399 -187 ALA 196 GLU 198 -1.51238 -188 ALA 196 ALA 199 -0.60180 -189 ILE 197 ALA 199 -1.04920 -190 ILE 197 LYS 200 -0.55272 -191 GLU 198 LYS 200 -1.25802 -192 GLU 198 MET 201 -0.40247 -193 ALA 199 MET 201 -0.85092 -194 ALA 199 GLN 202 -0.37693 -195 LYS 200 GLN 202 -1.44207 -196 LYS 200 GLU 203 -0.52081 -197 MET 201 GLU 203 -1.21435 -198 MET 201 LEU 204 -0.59602 -199 GLN 202 LEU 204 -1.72274 -200 GLN 202 ALA 205 -0.85680 -201 GLU 203 ALA 205 -1.42555 -202 GLU 203 GLN 206 -0.38145 -203 LEU 204 GLN 206 -0.90413 -204 LEU 204 VAL 207 -0.30766 -205 ALA 205 VAL 207 -0.55268 -206 SER 208 LYS 210 -1.09605 -207 SER 208 LEU 211 -0.50559 -208 GLN 209 LEU 211 -1.03347 -209 GLN 209 MET 212 -0.42387 -210 LYS 210 MET 212 -1.18874 -211 LYS 210 GLU 213 -0.50193 -212 LEU 211 GLU 213 -1.29967 -213 LEU 211 ILE 214 -0.84016 -214 MET 212 ILE 214 -1.56216 -215 MET 212 ALA 215 -0.61794 -216 GLU 213 ALA 215 -0.95702 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.38546 - 2 VAL 7 ASN 28 -0.50962 - 3 PRO 9 LYS 27 -0.38206 - 4 LEU 10 ALA 26 -0.41393 - 5 SER 11 ILE 25 -0.64967 - 6 SER 11 GLN 55 -0.93959 - 7 LEU 12 THR 23 -0.47074 - 8 LEU 12 LEU 54 -0.72433 - 9 GLY 13 THR 22 -0.46783 - 10 GLY 13 VAL 53 -0.58327 - 11 ILE 14 MET 21 -0.43193 - 12 GLU 15 VAL 20 -0.85593 - 13 THR 16 GLY 18 -0.97071 - 14 GLY 19 ARG 60 -0.60542 - 15 VAL 20 LYS 59 -0.40849 - 16 PRO 32 ILE 91 -0.36167 - 17 THR 33 ASP 90 -0.50374 - 18 LYS 34 PHE 89 -0.50538 - 19 HIS 35 THR 88 -0.47229 - 20 SER 36 VAL 87 -0.35968 - 21 PHE 39 ARG 219 -0.63797 - 22 SER 40 LEU 220 -0.38079 - 23 GLU 43 ASN 45 -0.86272 - 24 GLU 43 PRO 79 -0.45035 - 25 SER 47 ASP 73 -0.34786 - 26 ALA 48 LEU 72 -0.49189 - 27 VAL 49 THR 223 -0.78039 - 28 SER 50 PHE 70 -0.87848 - 29 ILE 51 GLN 69 -0.99770 - 30 HIS 52 GLY 68 -0.53801 - 31 VAL 53 SER 66 -0.72859 - 32 LEU 54 LYS 65 -0.51147 - 33 GLN 55 ASN 64 -0.31543 - 34 ARG 60 ALA 62 -0.92303 - 35 ALA 61 ASP 63 -1.00321 - 36 ILE 85 ALA 101 -0.35038 - 37 PHE 89 HIS 98 -0.38885 - 38 ASP 90 LEU 97 -0.58273 - 39 ILE 91 ILE 96 -0.46132 - 40 ASP 92 ASP 94 -0.82620 - 41 GLY 95 LYS 115 -0.34103 - 42 ILE 96 ILE 114 -0.36749 - 43 LEU 97 THR 113 -0.60115 - 44 HIS 98 ILE 112 -0.64991 - 45 VAL 99 LYS 111 -0.53630 - 46 SER 100 GLN 110 -0.55911 - 47 LYS 102 GLY 107 -0.39559 - 48 ASP 103 ASN 105 -0.78804 - 49 LYS 115 SER 117 -0.86687 - 50 LEU 120 GLU 124 -0.43773 - 51 ASN 121 ASP 123 -0.99857 - 52 ASN 121 GLU 124 -0.56805 - 53 GLU 122 GLU 124 -1.34903 - 54 GLU 122 ILE 125 -0.63167 - 55 ASP 123 ILE 125 -1.34180 - 56 ASP 123 GLN 126 -0.63511 - 57 GLU 124 GLN 126 -1.69032 - 58 GLU 124 LYS 127 -0.67680 - 59 ILE 125 LYS 127 -1.23274 - 60 ILE 125 MET 128 -0.34647 - 61 GLN 126 MET 128 -1.01043 - 62 GLN 126 VAL 129 -0.55157 - 63 LYS 127 VAL 129 -1.51505 - 64 LYS 127 ARG 130 -0.51120 - 65 MET 128 ARG 130 -0.81881 - 66 MET 128 ASP 131 -0.46932 - 67 VAL 129 ASP 131 -1.14803 - 68 VAL 129 ALA 132 -0.33407 - 69 ARG 130 ALA 132 -0.64896 - 70 ARG 130 GLU 133 -0.31804 - 71 ASP 131 GLU 133 -1.37815 - 72 ASP 131 ALA 134 -0.43261 - 73 ALA 132 ALA 134 -0.87167 - 74 ALA 132 ASN 135 -0.47402 - 75 GLU 133 ASN 135 -1.15413 - 76 ASN 135 GLU 137 -1.41903 - 77 ASN 135 ALA 138 -0.55944 - 78 ALA 136 ALA 138 -0.99250 - 79 ALA 136 ASP 139 -0.45185 - 80 GLU 137 ASP 139 -1.33390 - 81 GLU 137 ARG 140 -0.47658 - 82 ALA 138 ARG 140 -1.13219 - 83 ALA 138 LYS 141 -0.60672 - 84 ASP 139 LYS 141 -1.36023 - 85 ASP 139 PHE 142 -0.52199 - 86 ARG 140 PHE 142 -0.92485 - 87 ARG 140 GLU 143 -0.56788 - 88 LYS 141 GLU 143 -1.56026 - 89 LYS 141 GLU 144 -0.40613 - 90 PHE 142 GLU 144 -0.79443 - 91 PHE 142 LEU 145 -0.33504 - 92 GLU 143 LEU 145 -1.35235 - 93 GLU 143 VAL 146 -0.39213 - 94 GLU 144 VAL 146 -0.78331 - 95 GLU 144 GLN 147 -0.37085 - 96 LEU 145 GLN 147 -1.10847 - 97 LEU 145 THR 148 -0.43181 - 98 VAL 146 THR 148 -0.79553 - 99 VAL 146 ARG 149 -0.46891 -100 GLN 147 ARG 149 -1.15899 -101 GLN 147 ASN 150 -0.39855 -102 THR 148 ASN 150 -0.83876 -103 ARG 149 GLN 151 -1.22463 -104 ARG 149 GLY 152 -0.43533 -105 ASN 150 GLY 152 -1.02896 -106 ASN 150 ASP 153 -0.36964 -107 GLN 151 ASP 153 -1.16217 -108 GLN 151 HIS 154 -0.57970 -109 GLY 152 HIS 154 -1.63191 -110 GLY 152 LEU 155 -0.80145 -111 ASP 153 LEU 155 -1.36268 -112 ASP 153 LEU 156 -0.66577 -113 HIS 154 LEU 156 -1.23905 -114 HIS 154 HIS 157 -0.64386 -115 LEU 155 HIS 157 -1.09962 -116 LEU 155 SER 158 -0.51639 -117 LEU 156 SER 158 -0.91445 -118 LEU 156 THR 159 -0.45885 -119 HIS 157 THR 159 -0.89209 -120 SER 158 ARG 160 -0.59001 -121 SER 158 LYS 161 -0.42061 -122 THR 159 LYS 161 -1.40925 -123 THR 159 GLN 162 -0.37166 -124 ARG 160 GLN 162 -0.57832 -125 LYS 161 VAL 163 -1.18162 -126 LYS 161 GLU 164 -0.49409 -127 GLN 162 GLU 164 -1.08935 -128 GLN 162 GLU 165 -0.44183 -129 VAL 163 GLU 165 -1.36549 -130 VAL 163 ALA 166 -0.44836 -131 GLU 164 ALA 166 -1.05333 -132 ALA 166 ASP 168 -0.88091 -133 ALA 166 LYS 169 -0.42551 -134 GLY 167 LYS 169 -0.64990 -135 PRO 171 ASP 173 -1.28408 -136 PRO 171 ASP 174 -0.69497 -137 ALA 172 ASP 174 -1.43710 -138 ALA 172 LYS 175 -0.51929 -139 ASP 173 LYS 175 -0.90689 -140 ASP 174 THR 176 -0.79733 -141 ASP 174 ALA 177 -0.34279 -142 LYS 175 ALA 177 -0.96572 -143 LYS 175 ILE 178 -0.42594 -144 THR 176 ILE 178 -0.97648 -145 THR 176 GLU 179 -0.36761 -146 ALA 177 GLU 179 -0.97141 -147 ALA 177 SER 180 -0.45844 -148 ILE 178 SER 180 -1.24533 -149 ILE 178 ALA 181 -0.57347 -150 GLU 179 ALA 181 -1.17047 -151 GLU 179 LEU 182 -0.46669 -152 SER 180 LEU 182 -1.04414 -153 SER 180 THR 183 -0.44557 -154 ALA 181 THR 183 -1.10538 -155 ALA 181 ALA 184 -0.51056 -156 LEU 182 ALA 184 -1.17744 -157 LEU 182 LEU 185 -0.51741 -158 THR 183 LEU 185 -1.16728 -159 THR 183 GLU 186 -0.48247 -160 ALA 184 GLU 186 -1.24663 -161 ALA 184 THR 187 -0.68212 -162 LEU 185 THR 187 -1.50803 -163 LEU 185 ALA 188 -0.64555 -164 GLU 186 ALA 188 -1.16541 -165 GLU 186 LEU 189 -0.37420 -166 THR 187 LEU 189 -1.06318 -167 ALA 188 LYS 190 -0.64417 -168 ASP 193 ALA 195 -0.97107 -169 ASP 193 ALA 196 -0.39061 -170 LYS 194 ALA 196 -1.22574 -171 LYS 194 ILE 197 -0.60495 -172 ALA 195 ILE 197 -1.27781 -173 ALA 195 GLU 198 -0.83399 -174 ALA 196 GLU 198 -1.51238 -175 ALA 196 ALA 199 -0.60180 -176 ILE 197 ALA 199 -1.04920 -177 ILE 197 LYS 200 -0.55272 -178 GLU 198 LYS 200 -1.25802 -179 GLU 198 MET 201 -0.40247 -180 ALA 199 MET 201 -0.85092 -181 ALA 199 GLN 202 -0.37693 -182 LYS 200 GLN 202 -1.44207 -183 LYS 200 GLU 203 -0.52081 -184 MET 201 GLU 203 -1.21435 -185 MET 201 LEU 204 -0.59602 -186 GLN 202 LEU 204 -1.72274 -187 GLN 202 ALA 205 -0.85680 -188 GLU 203 ALA 205 -1.42555 -189 GLU 203 GLN 206 -0.38145 -190 LEU 204 GLN 206 -0.90413 -191 LEU 204 VAL 207 -0.30766 -192 ALA 205 VAL 207 -0.55268 -193 SER 208 LYS 210 -1.09605 -194 SER 208 LEU 211 -0.50559 -195 GLN 209 LEU 211 -1.03347 -196 GLN 209 MET 212 -0.42387 -197 LYS 210 MET 212 -1.18874 -198 LYS 210 GLU 213 -0.50193 -199 LEU 211 GLU 213 -1.29967 -200 LEU 211 ILE 214 -0.84016 -201 MET 212 ILE 214 -1.56216 -202 MET 212 ALA 215 -0.61794 -203 GLU 213 ALA 215 -0.95702 -Helix 1 121 135 -Helix 2 136 151 -Helix 3 152 160 -Helix 4 173 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 136 - helix 137 152 - helix 153 161 - helix 174 191 - helix 194 209 - helix 210 216 - roznica 0.363696998378915 1 - roznica 0.363598231466824 1 - roznica 0.363505604938419 1 - roznica 0.363419172089193 1 - roznica 0.363338989131324 1 - roznica 0.363265115010910 1 - roznica 0.363197611095343 1 - roznica 0.363136540689794 1 - roznica 0.363081968430268 1 -Velocities reset to random values, time 10.00 -Momenta zeroed out, time 10.00 - roznica 0.363045099555616 1 -PP contact map: - 1 VAL 2 LEU 4 - 2 ASP 6 THR 29 - 3 ASP 6 THR 30 - 4 VAL 7 PRO 9 - 5 VAL 7 LYS 27 - 6 VAL 7 ASN 28 - 7 VAL 7 THR 29 - 8 VAL 7 THR 30 - 9 THR 8 LEU 10 - 10 THR 8 LYS 27 - 11 THR 8 ASN 28 - 12 PRO 9 LYS 27 - 13 LEU 10 ILE 25 - 14 LEU 10 ALA 26 - 15 LEU 10 LYS 27 - 16 LEU 10 GLN 55 - 17 LEU 10 GLY 56 - 18 SER 11 THR 23 - 19 SER 11 LEU 24 - 20 SER 11 ILE 25 - 21 SER 11 ALA 26 - 22 SER 11 LEU 54 - 23 SER 11 GLN 55 - 24 SER 11 GLY 56 - 25 LEU 12 THR 22 - 26 LEU 12 THR 23 - 27 LEU 12 LEU 24 - 28 LEU 12 VAL 53 - 29 LEU 12 LEU 54 - 30 LEU 12 GLN 55 - 31 GLY 13 MET 21 - 32 GLY 13 THR 22 - 33 GLY 13 THR 23 - 34 GLY 13 HIS 52 - 35 GLY 13 VAL 53 - 36 GLY 13 LEU 54 - 37 ILE 14 VAL 20 - 38 ILE 14 MET 21 - 39 ILE 14 HIS 52 - 40 GLU 15 MET 17 - 41 GLU 15 GLY 18 - 42 GLU 15 GLY 19 - 43 GLU 15 VAL 20 - 44 GLU 15 MET 21 - 45 GLU 15 LEU 221 - 46 THR 16 GLY 18 - 47 THR 16 GLY 19 - 48 THR 16 LEU 220 - 49 THR 16 LEU 221 - 50 MET 17 GLY 19 - 51 GLY 19 LYS 59 - 52 GLY 19 ARG 60 - 53 VAL 20 LYS 59 - 54 VAL 20 ARG 60 - 55 THR 23 ILE 25 - 56 ALA 26 ASN 28 - 57 LYS 27 THR 29 - 58 THR 30 PRO 32 - 59 ILE 31 THR 33 - 60 ILE 31 ILE 91 - 61 ILE 31 ASP 92 - 62 PRO 32 ASP 90 - 63 PRO 32 ILE 91 - 64 THR 33 PHE 89 - 65 THR 33 ASP 90 - 66 LYS 34 THR 88 - 67 LYS 34 PHE 89 - 68 HIS 35 VAL 87 - 69 HIS 35 THR 88 - 70 SER 36 GLU 86 - 71 SER 36 VAL 87 - 72 GLN 37 GLU 86 - 73 VAL 38 GLN 84 - 74 VAL 38 ILE 85 - 75 VAL 38 ASN 218 - 76 PHE 39 PRO 83 - 77 PHE 39 GLN 84 - 78 PHE 39 ASN 218 - 79 PHE 39 ARG 219 - 80 PHE 39 LEU 220 - 81 SER 40 ARG 80 - 82 SER 40 GLY 81 - 83 SER 40 MET 82 - 84 SER 40 PRO 83 - 85 SER 40 ARG 219 - 86 SER 40 LEU 220 - 87 THR 41 GLU 43 - 88 THR 41 ARG 80 - 89 THR 41 LEU 220 - 90 THR 41 LEU 221 - 91 ALA 42 ARG 80 - 92 GLU 43 ASN 45 - 93 GLU 43 PRO 79 - 94 ASP 44 GLN 46 - 95 ASP 44 PRO 77 - 96 ASP 44 ALA 78 - 97 ASP 44 PRO 79 - 98 ASN 45 SER 47 - 99 ASN 45 PRO 77 -100 GLN 46 ALA 48 -101 SER 47 ASP 73 -102 SER 47 GLY 74 -103 ALA 48 ASN 71 -104 ALA 48 LEU 72 -105 ALA 48 ASP 73 -106 ALA 48 THR 223 -107 VAL 49 PHE 70 -108 VAL 49 ASN 71 -109 VAL 49 LEU 222 -110 VAL 49 THR 223 -111 SER 50 GLN 69 -112 SER 50 PHE 70 -113 SER 50 ASN 71 -114 ILE 51 GLY 68 -115 ILE 51 GLN 69 -116 ILE 51 PHE 70 -117 HIS 52 SER 66 -118 HIS 52 LEU 67 -119 HIS 52 GLY 68 -120 HIS 52 GLN 69 -121 VAL 53 LYS 65 -122 VAL 53 SER 66 -123 VAL 53 LEU 67 -124 LEU 54 ASN 64 -125 LEU 54 LYS 65 -126 LEU 54 SER 66 -127 GLN 55 ASN 64 -128 GLY 56 ARG 58 -129 GLU 57 LYS 59 -130 ARG 58 ARG 60 -131 LYS 59 ALA 61 -132 ARG 60 ALA 62 -133 ARG 60 ASP 63 -134 ALA 61 ASP 63 -135 ALA 62 ASN 64 -136 LYS 65 LEU 67 -137 SER 66 GLY 68 -138 ILE 75 PRO 77 -139 ALA 78 ARG 80 -140 PRO 79 GLY 81 -141 ARG 80 MET 82 -142 GLY 81 PRO 83 -143 ILE 85 ALA 101 -144 ILE 85 LYS 102 -145 GLU 86 SER 100 -146 GLU 86 ALA 101 -147 VAL 87 VAL 99 -148 VAL 87 SER 100 -149 THR 88 HIS 98 -150 THR 88 VAL 99 -151 PHE 89 LEU 97 -152 PHE 89 HIS 98 -153 ASP 90 ILE 96 -154 ASP 90 LEU 97 -155 ILE 91 ALA 93 -156 ILE 91 ASP 94 -157 ILE 91 GLY 95 -158 ILE 91 ILE 96 -159 ILE 91 LEU 97 -160 ASP 92 ASP 94 -161 ASP 92 GLY 95 -162 ALA 93 GLY 95 -163 ASP 94 ILE 96 -164 GLY 95 LYS 115 -165 ILE 96 THR 113 -166 ILE 96 ILE 114 -167 ILE 96 LYS 115 -168 LEU 97 ILE 112 -169 LEU 97 THR 113 -170 HIS 98 LYS 111 -171 HIS 98 ILE 112 -172 HIS 98 THR 113 -173 VAL 99 GLN 110 -174 VAL 99 LYS 111 -175 SER 100 GLU 109 -176 SER 100 GLN 110 -177 ALA 101 LYS 108 -178 ALA 101 GLU 109 -179 LYS 102 LYS 104 -180 LYS 102 SER 106 -181 LYS 102 GLY 107 -182 LYS 102 LYS 108 -183 ASP 103 ASN 105 -184 ASP 103 SER 106 -185 LYS 104 SER 106 -186 ASN 105 GLY 107 -187 ILE 114 ALA 116 -188 LYS 115 SER 117 -189 ALA 116 SER 118 -190 LEU 120 GLU 122 -191 LEU 120 ASP 123 -192 LEU 120 GLU 124 -193 ASN 121 ASP 123 -194 ASN 121 GLU 124 -195 ASN 121 ILE 125 -196 GLU 122 GLU 124 -197 GLU 122 ILE 125 -198 GLU 122 GLN 126 -199 ASP 123 ILE 125 -200 ASP 123 GLN 126 -201 ASP 123 LYS 127 -202 GLU 124 GLN 126 -203 GLU 124 LYS 127 -204 ILE 125 LYS 127 -205 ILE 125 MET 128 -206 GLN 126 MET 128 -207 GLN 126 VAL 129 -208 GLN 126 ARG 130 -209 LYS 127 VAL 129 -210 LYS 127 ARG 130 -211 LYS 127 ASP 131 -212 MET 128 ARG 130 -213 MET 128 ASP 131 -214 MET 128 ALA 132 -215 VAL 129 ASP 131 -216 VAL 129 ALA 132 -217 ARG 130 ALA 132 -218 ARG 130 GLU 133 -219 ASP 131 GLU 133 -220 ASP 131 ALA 134 -221 ASP 131 ASN 135 -222 ALA 132 ALA 134 -223 ALA 132 ASN 135 -224 GLU 133 ASN 135 -225 ALA 134 ALA 136 -226 ASN 135 GLU 137 -227 ASN 135 ALA 138 -228 ASN 135 ASP 139 -229 ALA 136 ALA 138 -230 ALA 136 ASP 139 -231 GLU 137 ASP 139 -232 GLU 137 ARG 140 -233 GLU 137 LYS 141 -234 ALA 138 ARG 140 -235 ALA 138 LYS 141 -236 ALA 138 PHE 142 -237 ASP 139 LYS 141 -238 ASP 139 PHE 142 -239 ASP 139 GLU 143 -240 ARG 140 PHE 142 -241 ARG 140 GLU 143 -242 LYS 141 GLU 143 -243 LYS 141 GLU 144 -244 PHE 142 GLU 144 -245 PHE 142 LEU 145 -246 GLU 143 LEU 145 -247 GLU 143 VAL 146 -248 GLU 144 VAL 146 -249 GLU 144 GLN 147 -250 LEU 145 GLN 147 -251 LEU 145 THR 148 -252 LEU 145 ARG 149 -253 VAL 146 THR 148 -254 VAL 146 ARG 149 -255 VAL 146 ASN 150 -256 GLN 147 ARG 149 -257 GLN 147 ASN 150 -258 THR 148 ASN 150 -259 THR 148 GLN 151 -260 ARG 149 GLN 151 -261 ARG 149 GLY 152 -262 ASN 150 GLY 152 -263 ASN 150 ASP 153 -264 GLN 151 ASP 153 -265 GLN 151 HIS 154 -266 GLN 151 LEU 155 -267 GLY 152 HIS 154 -268 GLY 152 LEU 155 -269 GLY 152 LEU 156 -270 ASP 153 LEU 155 -271 ASP 153 LEU 156 -272 ASP 153 HIS 157 -273 HIS 154 LEU 156 -274 HIS 154 HIS 157 -275 HIS 154 SER 158 -276 LEU 155 HIS 157 -277 LEU 155 SER 158 -278 LEU 155 THR 159 -279 LEU 156 SER 158 -280 LEU 156 THR 159 -281 HIS 157 THR 159 -282 HIS 157 ARG 160 -283 SER 158 ARG 160 -284 SER 158 LYS 161 -285 SER 158 GLN 162 -286 THR 159 LYS 161 -287 THR 159 GLN 162 -288 ARG 160 GLN 162 -289 ARG 160 VAL 163 -290 LYS 161 VAL 163 -291 LYS 161 GLU 164 -292 GLN 162 GLU 164 -293 GLN 162 GLU 165 -294 VAL 163 GLU 165 -295 VAL 163 ALA 166 -296 GLU 164 ALA 166 -297 GLU 165 GLY 167 -298 ALA 166 ASP 168 -299 ALA 166 LYS 169 -300 GLY 167 LYS 169 -301 ASP 168 LEU 170 -302 LEU 170 ALA 172 -303 LEU 170 ASP 173 -304 LEU 170 ASP 174 -305 PRO 171 ASP 173 -306 PRO 171 ASP 174 -307 PRO 171 LYS 175 -308 ALA 172 ASP 174 -309 ALA 172 LYS 175 -310 ASP 173 LYS 175 -311 ASP 173 THR 176 -312 ASP 174 THR 176 -313 ASP 174 ALA 177 -314 LYS 175 ALA 177 -315 LYS 175 ILE 178 -316 THR 176 ILE 178 -317 THR 176 GLU 179 -318 ALA 177 GLU 179 -319 ALA 177 SER 180 -320 ALA 177 ALA 181 -321 ILE 178 SER 180 -322 ILE 178 ALA 181 -323 ILE 178 LEU 182 -324 GLU 179 ALA 181 -325 GLU 179 LEU 182 -326 SER 180 LEU 182 -327 SER 180 THR 183 -328 SER 180 ALA 184 -329 ALA 181 THR 183 -330 ALA 181 ALA 184 -331 ALA 181 LEU 185 -332 LEU 182 ALA 184 -333 LEU 182 LEU 185 -334 THR 183 LEU 185 -335 THR 183 GLU 186 -336 THR 183 THR 187 -337 ALA 184 GLU 186 -338 ALA 184 THR 187 -339 ALA 184 ALA 188 -340 LEU 185 THR 187 -341 LEU 185 ALA 188 -342 GLU 186 ALA 188 -343 GLU 186 LEU 189 -344 THR 187 LEU 189 -345 THR 187 LYS 190 -346 ALA 188 LYS 190 -347 LEU 189 GLY 191 -348 GLY 191 ASP 193 -349 GLU 192 LYS 194 -350 ASP 193 ALA 195 -351 ASP 193 ALA 196 -352 LYS 194 ALA 196 -353 LYS 194 ILE 197 -354 LYS 194 GLU 198 -355 ALA 195 ILE 197 -356 ALA 195 GLU 198 -357 ALA 195 ALA 199 -358 ALA 196 GLU 198 -359 ALA 196 ALA 199 -360 ALA 196 LYS 200 -361 ILE 197 ALA 199 -362 ILE 197 LYS 200 -363 ILE 197 MET 201 -364 GLU 198 LYS 200 -365 GLU 198 MET 201 -366 ALA 199 MET 201 -367 ALA 199 GLN 202 -368 LYS 200 GLN 202 -369 LYS 200 GLU 203 -370 MET 201 GLU 203 -371 MET 201 LEU 204 -372 MET 201 ALA 205 -373 GLN 202 LEU 204 -374 GLN 202 ALA 205 -375 GLN 202 GLN 206 -376 GLU 203 ALA 205 -377 GLU 203 GLN 206 -378 LEU 204 GLN 206 -379 LEU 204 VAL 207 -380 ALA 205 VAL 207 -381 GLN 206 SER 208 -382 VAL 207 GLN 209 -383 SER 208 LYS 210 -384 SER 208 LEU 211 -385 GLN 209 LEU 211 -386 GLN 209 MET 212 -387 LYS 210 MET 212 -388 LYS 210 GLU 213 -389 LYS 210 ILE 214 -390 LEU 211 GLU 213 -391 LEU 211 ILE 214 -392 LEU 211 ALA 215 -393 MET 212 ILE 214 -394 MET 212 ALA 215 -395 GLU 213 ALA 215 - Hairpins: - -SER 11 LEU 12 GLY 13 ILE 14 GLU 15 THR 16 -THR 23 THR 22 MET 21 VAL 20 GLY 19 GLY 18 - -ILE 85 GLU 86 VAL 87 THR 88 PHE 89 ASP 90 ILE 91 ASP 92 -ALA101 SER100 VAL 99 HIS 98 LEU 97 ILE 96 GLY 95 ASP 94 -Constants of electrostatic interaction energy expression. - 1 1 0.7659E+08 -0.1823E+05 -0.1306E+04 0.3727E+01 - 1 2 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 1 0.4245E+08 -0.9703E+04 -0.1129E+04 0.0000E+00 - 2 2 0.6367E+08 -0.1565E+05 -0.3348E+03 0.5127E+01 - Total average electrostatic energy: -212.622191993633 - VDW energy between peptide-group centers: -391.472729480037 - - Electrostatic contacts before pruning: - 1 ASP 6 THR 30 -0.38390 - 2 VAL 7 ASN 28 -0.50799 - 3 VAL 7 THR 29 -0.50452 - 4 PRO 9 LYS 27 -0.38199 - 5 LEU 10 ALA 26 -0.41383 - 6 LEU 10 GLN 55 -0.48064 - 7 SER 11 ILE 25 -0.64435 - 8 SER 11 GLN 55 -0.94726 - 9 LEU 12 THR 23 -0.46890 - 10 LEU 12 LEU 24 -0.37251 - 11 LEU 12 LEU 54 -0.73104 - 12 GLY 13 MET 21 -0.36431 - 13 GLY 13 THR 22 -0.46900 - 14 GLY 13 VAL 53 -0.58617 - 15 ILE 14 MET 21 -0.43504 - 16 GLU 15 GLY 19 -0.37034 - 17 GLU 15 VAL 20 -0.85667 - 18 THR 16 GLY 18 -0.96333 - 19 GLY 19 ARG 60 -0.60405 - 20 VAL 20 LYS 59 -0.40709 - 21 VAL 20 ARG 60 -0.53041 - 22 PRO 32 ILE 91 -0.36266 - 23 THR 33 ASP 90 -0.50568 - 24 LYS 34 THR 88 -0.30229 - 25 LYS 34 PHE 89 -0.50665 - 26 HIS 35 THR 88 -0.47629 - 27 SER 36 VAL 87 -0.35799 - 28 PHE 39 ARG 219 -0.63263 - 29 SER 40 LEU 220 -0.38245 - 30 THR 41 LEU 220 -0.34106 - 31 GLU 43 ASN 45 -0.87463 - 32 GLU 43 PRO 79 -0.44559 - 33 SER 47 ASP 73 -0.34794 - 34 SER 47 GLY 74 -0.33534 - 35 ALA 48 LEU 72 -0.49126 - 36 VAL 49 THR 223 -0.78836 - 37 SER 50 PHE 70 -0.88122 - 38 ILE 51 GLN 69 -0.99630 - 39 HIS 52 GLY 68 -0.53549 - 40 VAL 53 SER 66 -0.71787 - 41 LEU 54 ASN 64 -0.32393 - 42 LEU 54 LYS 65 -0.50824 - 43 GLN 55 ASN 64 -0.31711 - 44 ARG 60 ALA 62 -0.92529 - 45 ALA 61 ASP 63 -1.00217 - 46 ILE 85 ALA 101 -0.34435 - 47 GLU 86 ALA 101 -0.34649 - 48 PHE 89 HIS 98 -0.38829 - 49 ASP 90 LEU 97 -0.58050 - 50 ILE 91 GLY 95 -0.43530 - 51 ILE 91 ILE 96 -0.46111 - 52 ASP 92 ASP 94 -0.83231 - 53 GLY 95 LYS 115 -0.34414 - 54 ILE 96 ILE 114 -0.36875 - 55 LEU 97 THR 113 -0.60074 - 56 HIS 98 ILE 112 -0.65283 - 57 VAL 99 LYS 111 -0.54013 - 58 SER 100 GLU 109 -0.33279 - 59 SER 100 GLN 110 -0.56175 - 60 LYS 102 GLY 107 -0.38859 - 61 ASP 103 ASN 105 -0.78869 - 62 LYS 115 SER 117 -0.85983 - 63 LEU 120 GLU 124 -0.43461 - 64 ASN 121 ASP 123 -0.99340 - 65 ASN 121 GLU 124 -0.56861 - 66 GLU 122 GLU 124 -1.35401 - 67 GLU 122 ILE 125 -0.63708 - 68 ASP 123 ILE 125 -1.35298 - 69 ASP 123 GLN 126 -0.64001 - 70 GLU 124 GLN 126 -1.70275 - 71 GLU 124 LYS 127 -0.68315 - 72 ILE 125 LYS 127 -1.23364 - 73 ILE 125 MET 128 -0.34549 - 74 GLN 126 MET 128 -0.99580 - 75 GLN 126 VAL 129 -0.54312 - 76 LYS 127 VAL 129 -1.50481 - 77 LYS 127 ARG 130 -0.50865 - 78 MET 128 ARG 130 -0.81397 - 79 MET 128 ASP 131 -0.47128 - 80 VAL 129 ASP 131 -1.16047 - 81 VAL 129 ALA 132 -0.34026 - 82 ARG 130 ALA 132 -0.65950 - 83 ARG 130 GLU 133 -0.31973 - 84 ASP 131 GLU 133 -1.36537 - 85 ASP 131 ALA 134 -0.42930 - 86 ALA 132 ALA 134 -0.86786 - 87 ALA 132 ASN 135 -0.46829 - 88 GLU 133 ASN 135 -1.14673 - 89 ASN 135 GLU 137 -1.41024 - 90 ASN 135 ALA 138 -0.55898 - 91 ALA 136 ALA 138 -0.98754 - 92 ALA 136 ASP 139 -0.44945 - 93 GLU 137 ASP 139 -1.32867 - 94 GLU 137 ARG 140 -0.47512 - 95 ALA 138 ARG 140 -1.12784 - 96 ALA 138 LYS 141 -0.61064 - 97 ASP 139 LYS 141 -1.37226 - 98 ASP 139 PHE 142 -0.52930 - 99 ARG 140 PHE 142 -0.93214 -100 ARG 140 GLU 143 -0.56964 -101 LYS 141 GLU 143 -1.55209 -102 LYS 141 GLU 144 -0.40266 -103 PHE 142 GLU 144 -0.79008 -104 PHE 142 LEU 145 -0.33129 -105 GLU 143 LEU 145 -1.33630 -106 GLU 143 VAL 146 -0.39103 -107 GLU 144 VAL 146 -0.79239 -108 GLU 144 GLN 147 -0.37214 -109 LEU 145 GLN 147 -1.10666 -110 LEU 145 THR 148 -0.43451 -111 VAL 146 THR 148 -0.80397 -112 VAL 146 ARG 149 -0.47062 -113 GLN 147 ARG 149 -1.15859 -114 GLN 147 ASN 150 -0.39880 -115 THR 148 ASN 150 -0.84544 -116 ARG 149 GLN 151 -1.21541 -117 ARG 149 GLY 152 -0.43321 -118 ASN 150 GLY 152 -1.03601 -119 ASN 150 ASP 153 -0.37029 -120 GLN 151 ASP 153 -1.16393 -121 GLN 151 HIS 154 -0.57826 -122 GLY 152 HIS 154 -1.62976 -123 GLY 152 LEU 155 -0.79934 -124 ASP 153 LEU 155 -1.36123 -125 ASP 153 LEU 156 -0.66825 -126 HIS 154 LEU 156 -1.24725 -127 HIS 154 HIS 157 -0.64930 -128 LEU 155 HIS 157 -1.10628 -129 LEU 155 SER 158 -0.51837 -130 LEU 156 SER 158 -0.91567 -131 LEU 156 THR 159 -0.45670 -132 HIS 157 THR 159 -0.88567 -133 SER 158 ARG 160 -0.58968 -134 SER 158 LYS 161 -0.42229 -135 THR 159 LYS 161 -1.42513 -136 THR 159 GLN 162 -0.37229 -137 ARG 160 GLN 162 -0.57865 -138 LYS 161 VAL 163 -1.18750 -139 LYS 161 GLU 164 -0.50018 -140 GLN 162 GLU 164 -1.10796 -141 GLN 162 GLU 165 -0.44571 -142 VAL 163 GLU 165 -1.37307 -143 VAL 163 ALA 166 -0.44957 -144 GLU 164 ALA 166 -1.03734 -145 ALA 166 ASP 168 -0.88111 -146 ALA 166 LYS 169 -0.42569 -147 GLY 167 LYS 169 -0.65005 -148 PRO 171 ASP 173 -1.27557 -149 PRO 171 ASP 174 -0.69550 -150 ALA 172 ASP 174 -1.45112 -151 ALA 172 LYS 175 -0.52381 -152 ASP 173 LYS 175 -0.90805 -153 ASP 174 THR 176 -0.79585 -154 ASP 174 ALA 177 -0.34230 -155 LYS 175 ALA 177 -0.96185 -156 LYS 175 ILE 178 -0.42716 -157 THR 176 ILE 178 -0.98375 -158 THR 176 GLU 179 -0.36710 -159 ALA 177 GLU 179 -0.97539 -160 ALA 177 SER 180 -0.45361 -161 ILE 178 SER 180 -1.22138 -162 ILE 178 ALA 181 -0.56588 -163 GLU 179 ALA 181 -1.17256 -164 GLU 179 LEU 182 -0.46844 -165 SER 180 LEU 182 -1.04937 -166 SER 180 THR 183 -0.44986 -167 ALA 181 THR 183 -1.10851 -168 ALA 181 ALA 184 -0.51398 -169 LEU 182 ALA 184 -1.18170 -170 LEU 182 LEU 185 -0.51867 -171 THR 183 LEU 185 -1.17232 -172 THR 183 GLU 186 -0.48578 -173 ALA 184 GLU 186 -1.25392 -174 ALA 184 THR 187 -0.68622 -175 LEU 185 THR 187 -1.51540 -176 LEU 185 ALA 188 -0.64651 -177 GLU 186 ALA 188 -1.15926 -178 GLU 186 LEU 189 -0.37335 -179 THR 187 LEU 189 -1.06374 -180 ALA 188 LYS 190 -0.64259 -181 ASP 193 ALA 195 -0.96226 -182 ASP 193 ALA 196 -0.38828 -183 LYS 194 ALA 196 -1.22297 -184 LYS 194 ILE 197 -0.60426 -185 ALA 195 ILE 197 -1.27998 -186 ALA 195 GLU 198 -0.83645 -187 ALA 196 GLU 198 -1.51060 -188 ALA 196 ALA 199 -0.61069 -189 ILE 197 ALA 199 -1.06097 -190 ILE 197 LYS 200 -0.55715 -191 GLU 198 LYS 200 -1.25957 -192 GLU 198 MET 201 -0.40394 -193 ALA 199 MET 201 -0.84889 -194 ALA 199 GLN 202 -0.37587 -195 LYS 200 GLN 202 -1.44373 -196 LYS 200 GLU 203 -0.52057 -197 MET 201 GLU 203 -1.21489 -198 MET 201 LEU 204 -0.59837 -199 GLN 202 LEU 204 -1.73001 -200 GLN 202 ALA 205 -0.85698 -201 GLU 203 ALA 205 -1.41776 -202 GLU 203 GLN 206 -0.38042 -203 LEU 204 GLN 206 -0.90522 -204 LEU 204 VAL 207 -0.30375 -205 ALA 205 VAL 207 -0.54136 -206 SER 208 LYS 210 -1.10901 -207 SER 208 LEU 211 -0.51148 -208 GLN 209 LEU 211 -1.03455 -209 GLN 209 MET 212 -0.42529 -210 LYS 210 MET 212 -1.19346 -211 LYS 210 GLU 213 -0.50003 -212 LEU 211 GLU 213 -1.29942 -213 LEU 211 ILE 214 -0.84683 -214 MET 212 ILE 214 -1.58422 -215 MET 212 ALA 215 -0.61968 -216 GLU 213 ALA 215 -0.95842 - - Electrostatic contacts after pruning: - 1 ASP 6 THR 30 -0.38390 - 2 VAL 7 ASN 28 -0.50799 - 3 PRO 9 LYS 27 -0.38199 - 4 LEU 10 ALA 26 -0.41383 - 5 SER 11 ILE 25 -0.64435 - 6 SER 11 GLN 55 -0.94726 - 7 LEU 12 THR 23 -0.46890 - 8 LEU 12 LEU 54 -0.73104 - 9 GLY 13 THR 22 -0.46900 - 10 GLY 13 VAL 53 -0.58617 - 11 ILE 14 MET 21 -0.43504 - 12 GLU 15 VAL 20 -0.85667 - 13 THR 16 GLY 18 -0.96333 - 14 GLY 19 ARG 60 -0.60405 - 15 VAL 20 LYS 59 -0.40709 - 16 PRO 32 ILE 91 -0.36266 - 17 THR 33 ASP 90 -0.50568 - 18 LYS 34 PHE 89 -0.50665 - 19 HIS 35 THR 88 -0.47629 - 20 SER 36 VAL 87 -0.35799 - 21 PHE 39 ARG 219 -0.63263 - 22 SER 40 LEU 220 -0.38245 - 23 GLU 43 ASN 45 -0.87463 - 24 GLU 43 PRO 79 -0.44559 - 25 SER 47 ASP 73 -0.34794 - 26 ALA 48 LEU 72 -0.49126 - 27 VAL 49 THR 223 -0.78836 - 28 SER 50 PHE 70 -0.88122 - 29 ILE 51 GLN 69 -0.99630 - 30 HIS 52 GLY 68 -0.53549 - 31 VAL 53 SER 66 -0.71787 - 32 LEU 54 LYS 65 -0.50824 - 33 GLN 55 ASN 64 -0.31711 - 34 ARG 60 ALA 62 -0.92529 - 35 ALA 61 ASP 63 -1.00217 - 36 GLU 86 ALA 101 -0.34649 - 37 PHE 89 HIS 98 -0.38829 - 38 ASP 90 LEU 97 -0.58050 - 39 ILE 91 ILE 96 -0.46111 - 40 ASP 92 ASP 94 -0.83231 - 41 GLY 95 LYS 115 -0.34414 - 42 ILE 96 ILE 114 -0.36875 - 43 LEU 97 THR 113 -0.60074 - 44 HIS 98 ILE 112 -0.65283 - 45 VAL 99 LYS 111 -0.54013 - 46 SER 100 GLN 110 -0.56175 - 47 LYS 102 GLY 107 -0.38859 - 48 ASP 103 ASN 105 -0.78869 - 49 LYS 115 SER 117 -0.85983 - 50 LEU 120 GLU 124 -0.43461 - 51 ASN 121 ASP 123 -0.99340 - 52 ASN 121 GLU 124 -0.56861 - 53 GLU 122 GLU 124 -1.35401 - 54 GLU 122 ILE 125 -0.63708 - 55 ASP 123 ILE 125 -1.35298 - 56 ASP 123 GLN 126 -0.64001 - 57 GLU 124 GLN 126 -1.70275 - 58 GLU 124 LYS 127 -0.68315 - 59 ILE 125 LYS 127 -1.23364 - 60 ILE 125 MET 128 -0.34549 - 61 GLN 126 MET 128 -0.99580 - 62 GLN 126 VAL 129 -0.54312 - 63 LYS 127 VAL 129 -1.50481 - 64 LYS 127 ARG 130 -0.50865 - 65 MET 128 ARG 130 -0.81397 - 66 MET 128 ASP 131 -0.47128 - 67 VAL 129 ASP 131 -1.16047 - 68 VAL 129 ALA 132 -0.34026 - 69 ARG 130 ALA 132 -0.65950 - 70 ARG 130 GLU 133 -0.31973 - 71 ASP 131 GLU 133 -1.36537 - 72 ASP 131 ALA 134 -0.42930 - 73 ALA 132 ALA 134 -0.86786 - 74 ALA 132 ASN 135 -0.46829 - 75 GLU 133 ASN 135 -1.14673 - 76 ASN 135 GLU 137 -1.41024 - 77 ASN 135 ALA 138 -0.55898 - 78 ALA 136 ALA 138 -0.98754 - 79 ALA 136 ASP 139 -0.44945 - 80 GLU 137 ASP 139 -1.32867 - 81 GLU 137 ARG 140 -0.47512 - 82 ALA 138 ARG 140 -1.12784 - 83 ALA 138 LYS 141 -0.61064 - 84 ASP 139 LYS 141 -1.37226 - 85 ASP 139 PHE 142 -0.52930 - 86 ARG 140 PHE 142 -0.93214 - 87 ARG 140 GLU 143 -0.56964 - 88 LYS 141 GLU 143 -1.55209 - 89 LYS 141 GLU 144 -0.40266 - 90 PHE 142 GLU 144 -0.79008 - 91 PHE 142 LEU 145 -0.33129 - 92 GLU 143 LEU 145 -1.33630 - 93 GLU 143 VAL 146 -0.39103 - 94 GLU 144 VAL 146 -0.79239 - 95 GLU 144 GLN 147 -0.37214 - 96 LEU 145 GLN 147 -1.10666 - 97 LEU 145 THR 148 -0.43451 - 98 VAL 146 THR 148 -0.80397 - 99 VAL 146 ARG 149 -0.47062 -100 GLN 147 ARG 149 -1.15859 -101 GLN 147 ASN 150 -0.39880 -102 THR 148 ASN 150 -0.84544 -103 ARG 149 GLN 151 -1.21541 -104 ARG 149 GLY 152 -0.43321 -105 ASN 150 GLY 152 -1.03601 -106 ASN 150 ASP 153 -0.37029 -107 GLN 151 ASP 153 -1.16393 -108 GLN 151 HIS 154 -0.57826 -109 GLY 152 HIS 154 -1.62976 -110 GLY 152 LEU 155 -0.79934 -111 ASP 153 LEU 155 -1.36123 -112 ASP 153 LEU 156 -0.66825 -113 HIS 154 LEU 156 -1.24725 -114 HIS 154 HIS 157 -0.64930 -115 LEU 155 HIS 157 -1.10628 -116 LEU 155 SER 158 -0.51837 -117 LEU 156 SER 158 -0.91567 -118 LEU 156 THR 159 -0.45670 -119 HIS 157 THR 159 -0.88567 -120 SER 158 ARG 160 -0.58968 -121 SER 158 LYS 161 -0.42229 -122 THR 159 LYS 161 -1.42513 -123 THR 159 GLN 162 -0.37229 -124 ARG 160 GLN 162 -0.57865 -125 LYS 161 VAL 163 -1.18750 -126 LYS 161 GLU 164 -0.50018 -127 GLN 162 GLU 164 -1.10796 -128 GLN 162 GLU 165 -0.44571 -129 VAL 163 GLU 165 -1.37307 -130 VAL 163 ALA 166 -0.44957 -131 GLU 164 ALA 166 -1.03734 -132 ALA 166 ASP 168 -0.88111 -133 ALA 166 LYS 169 -0.42569 -134 GLY 167 LYS 169 -0.65005 -135 PRO 171 ASP 173 -1.27557 -136 PRO 171 ASP 174 -0.69550 -137 ALA 172 ASP 174 -1.45112 -138 ALA 172 LYS 175 -0.52381 -139 ASP 173 LYS 175 -0.90805 -140 ASP 174 THR 176 -0.79585 -141 ASP 174 ALA 177 -0.34230 -142 LYS 175 ALA 177 -0.96185 -143 LYS 175 ILE 178 -0.42716 -144 THR 176 ILE 178 -0.98375 -145 THR 176 GLU 179 -0.36710 -146 ALA 177 GLU 179 -0.97539 -147 ALA 177 SER 180 -0.45361 -148 ILE 178 SER 180 -1.22138 -149 ILE 178 ALA 181 -0.56588 -150 GLU 179 ALA 181 -1.17256 -151 GLU 179 LEU 182 -0.46844 -152 SER 180 LEU 182 -1.04937 -153 SER 180 THR 183 -0.44986 -154 ALA 181 THR 183 -1.10851 -155 ALA 181 ALA 184 -0.51398 -156 LEU 182 ALA 184 -1.18170 -157 LEU 182 LEU 185 -0.51867 -158 THR 183 LEU 185 -1.17232 -159 THR 183 GLU 186 -0.48578 -160 ALA 184 GLU 186 -1.25392 -161 ALA 184 THR 187 -0.68622 -162 LEU 185 THR 187 -1.51540 -163 LEU 185 ALA 188 -0.64651 -164 GLU 186 ALA 188 -1.15926 -165 GLU 186 LEU 189 -0.37335 -166 THR 187 LEU 189 -1.06374 -167 ALA 188 LYS 190 -0.64259 -168 ASP 193 ALA 195 -0.96226 -169 ASP 193 ALA 196 -0.38828 -170 LYS 194 ALA 196 -1.22297 -171 LYS 194 ILE 197 -0.60426 -172 ALA 195 ILE 197 -1.27998 -173 ALA 195 GLU 198 -0.83645 -174 ALA 196 GLU 198 -1.51060 -175 ALA 196 ALA 199 -0.61069 -176 ILE 197 ALA 199 -1.06097 -177 ILE 197 LYS 200 -0.55715 -178 GLU 198 LYS 200 -1.25957 -179 GLU 198 MET 201 -0.40394 -180 ALA 199 MET 201 -0.84889 -181 ALA 199 GLN 202 -0.37587 -182 LYS 200 GLN 202 -1.44373 -183 LYS 200 GLU 203 -0.52057 -184 MET 201 GLU 203 -1.21489 -185 MET 201 LEU 204 -0.59837 -186 GLN 202 LEU 204 -1.73001 -187 GLN 202 ALA 205 -0.85698 -188 GLU 203 ALA 205 -1.41776 -189 GLU 203 GLN 206 -0.38042 -190 LEU 204 GLN 206 -0.90522 -191 LEU 204 VAL 207 -0.30375 -192 ALA 205 VAL 207 -0.54136 -193 SER 208 LYS 210 -1.10901 -194 SER 208 LEU 211 -0.51148 -195 GLN 209 LEU 211 -1.03455 -196 GLN 209 MET 212 -0.42529 -197 LYS 210 MET 212 -1.19346 -198 LYS 210 GLU 213 -0.50003 -199 LEU 211 GLU 213 -1.29942 -200 LEU 211 ILE 214 -0.84683 -201 MET 212 ILE 214 -1.58422 -202 MET 212 ALA 215 -0.61968 -203 GLU 213 ALA 215 -0.95842 -Helix 1 121 135 -Helix 2 136 151 -Helix 3 152 160 -Helix 4 173 190 -Helix 5 193 208 -Helix 6 209 215 -antiparallel beta 1 8 11 27 24 -antiparallel beta 2 10 13 55 52 -antiparallel beta 3 11 15 23 19 -antiparallel beta 4 31 36 91 86 -antiparallel beta 5 49 52 70 67 -antiparallel beta 6 52 55 66 63 -antiparallel beta 7 88 91 98 95 -antiparallel beta 8 94 100 115 109 - UNRES seq: - beta 9 12 28 25 - beta 11 14 56 53 - beta 12 16 24 20 - beta 32 37 92 87 - beta 50 53 71 68 - beta 53 56 67 64 - beta 89 92 99 96 - beta 95 101 116 110 - helix 122 136 - helix 137 152 - helix 153 161 - helix 174 191 - helix 194 209 - helix 210 216 - - -=================================== Timing =================================== - - MD calculations setup: 1.05469E+00 - Energy & gradient evaluation: 3.09230E+02 - Stochastic MD setup: 0.00000E+00 - Stochastic MD step setup: 0.00000E+00 - MD steps: 3.29855E+02 - - -============================ End of MD calculation =========================== -CG processor 0 is finishing work. - Total wall clock time 330.933593750000 sec