--- /dev/null
+--------------------------------------------------------------------------------
+ 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
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+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
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+HIS 35 -0.90487 -0.42546 0.01414
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+SER 47 -0.48042 0.16490 0.86140
+ALA 48 -0.85841 0.02785 0.51220
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+ILE 51 -0.98609 -0.16308 -0.03220
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+ALA 62 -0.67712 0.13085 0.72415
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+ symetr 1
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+ 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
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+152 0.06454 0.03604 -0.03528 0.00000 0.00000 0.00000
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+154 0.00625 0.00671 0.03653 -0.01456 -0.00624 0.02556
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+165 0.03055 0.00130 0.04272 0.07564 0.08109 0.03724
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+167 -0.01833 -0.04458 -0.10777 0.00000 0.00000 0.00000
+168 0.04918 0.20003 0.04058 -0.02325 0.04746 0.03450
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+171 0.10639 -0.05811 -0.03480 0.05797 -0.01794 -0.10735
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+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
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+181 0.08574 -0.01389 0.01295 0.11644 0.05611 -0.01989
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+183 0.00485 -0.00705 -0.14702 -0.03566 0.03041 -0.05196
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+195 0.05448 -0.12163 0.10629 -0.05829 0.00526 -0.01443
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+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
projects / unres.git / blobdiff